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 09:28:45 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 0.470 0.273 0.493- 5 1.63 6 1.64 2 0.607 0.505 0.528- 6 1.65 8 1.65 3 0.249 0.364 0.623- 5 1.64 7 1.64 4 0.172 0.606 0.520- 18 0.97 7 1.65 5 0.325 0.235 0.557- 9 1.48 10 1.49 1 1.63 3 1.64 6 0.615 0.350 0.475- 12 1.48 11 1.50 1 1.64 2 1.65 7 0.233 0.526 0.651- 13 1.48 14 1.50 3 1.64 4 1.65 8 0.580 0.655 0.465- 17 1.48 15 1.50 16 1.50 2 1.65 9 0.343 0.140 0.669- 5 1.48 10 0.243 0.178 0.447- 5 1.49 11 0.646 0.350 0.328- 6 1.50 12 0.714 0.277 0.558- 6 1.48 13 0.129 0.549 0.752- 7 1.48 14 0.365 0.574 0.703- 7 1.50 15 0.543 0.749 0.575- 8 1.50 16 0.469 0.647 0.364- 8 1.50 17 0.701 0.702 0.394- 8 1.48 18 0.204 0.592 0.430- 4 0.97 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) 0.470175150 0.273130420 0.492794850 0.607345660 0.505321270 0.527907160 0.248862460 0.364395120 0.622679340 0.172135120 0.606129170 0.520266500 0.325473170 0.235398220 0.557106660 0.614687920 0.349568240 0.475149230 0.233392630 0.525618960 0.650618020 0.580174760 0.655002410 0.464626870 0.342669110 0.139566180 0.668792160 0.243488210 0.178056860 0.447086400 0.645893110 0.349636670 0.328477650 0.714183160 0.277260320 0.557917900 0.128928400 0.549020050 0.752479370 0.365438140 0.573526470 0.703077190 0.542642710 0.749009850 0.574817010 0.469274100 0.647408530 0.364107900 0.700845860 0.702277930 0.393571520 0.204476380 0.592191480 0.429582500 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) 0.47017515 0.27313042 0.49279485 0.60734566 0.50532127 0.52790716 0.24886246 0.36439512 0.62267934 0.17213512 0.60612917 0.52026650 0.32547317 0.23539822 0.55710666 0.61468792 0.34956824 0.47514923 0.23339263 0.52561896 0.65061802 0.58017476 0.65500241 0.46462687 0.34266911 0.13956618 0.66879216 0.24348821 0.17805686 0.44708640 0.64589311 0.34963667 0.32847765 0.71418316 0.27726032 0.55791790 0.12892840 0.54902005 0.75247937 0.36543814 0.57352647 0.70307719 0.54264271 0.74900985 0.57481701 0.46927410 0.64740853 0.36410790 0.70084586 0.70227793 0.39357152 0.20447638 0.59219148 0.42958250 position of ions in cartesian coordinates (Angst): 4.70175150 2.73130420 4.92794850 6.07345660 5.05321270 5.27907160 2.48862460 3.64395120 6.22679340 1.72135120 6.06129170 5.20266500 3.25473170 2.35398220 5.57106660 6.14687920 3.49568240 4.75149230 2.33392630 5.25618960 6.50618020 5.80174760 6.55002410 4.64626870 3.42669110 1.39566180 6.68792160 2.43488210 1.78056860 4.47086400 6.45893110 3.49636670 3.28477650 7.14183160 2.77260320 5.57917900 1.28928400 5.49020050 7.52479370 3.65438140 5.73526470 7.03077190 5.42642710 7.49009850 5.74817010 4.69274100 6.47408530 3.64107900 7.00845860 7.02277930 3.93571520 2.04476380 5.92191480 4.29582500 -------------------------------------------------------------------------------------------------------- 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 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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 1345 Maximum index for augmentation-charges 4064 (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) : 0.3680790E+03 (-0.1431197E+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 = 894.97571696 -Hartree energ DENC = -2688.98383741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90306690 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01430830 eigenvalues EBANDS = -270.52649232 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 368.07896383 eV energy without entropy = 368.09327212 energy(sigma->0) = 368.08373326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 845 total energy-change (2. order) :-0.3639017E+03 (-0.3507958E+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 = 894.97571696 -Hartree energ DENC = -2688.98383741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90306690 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01014951 eigenvalues EBANDS = -634.45267713 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.17723683 eV energy without entropy = 4.16708732 energy(sigma->0) = 4.17385366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.9941538E+02 (-0.9906712E+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 = 894.97571696 -Hartree energ DENC = -2688.98383741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90306690 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02354725 eigenvalues EBANDS = -733.88145028 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.23813859 eV energy without entropy = -95.26168583 energy(sigma->0) = -95.24598767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4914598E+01 (-0.4902051E+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 = 894.97571696 -Hartree energ DENC = -2688.98383741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90306690 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02632672 eigenvalues EBANDS = -738.79882824 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.15273707 eV energy without entropy = -100.17906379 energy(sigma->0) = -100.16151264 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.9885447E-01 (-0.9880963E-01) number of electron 49.9999959 magnetization augmentation part 2.6731726 magnetization Broyden mixing: rms(total) = 0.22258E+01 rms(broyden)= 0.22247E+01 rms(prec ) = 0.27367E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.97571696 -Hartree energ DENC = -2688.98383741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90306690 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02611336 eigenvalues EBANDS = -738.89746934 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.25159153 eV energy without entropy = -100.27770490 energy(sigma->0) = -100.26029599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8660689E+01 (-0.3100231E+01) number of electron 49.9999964 magnetization augmentation part 2.1083374 magnetization Broyden mixing: rms(total) = 0.11751E+01 rms(broyden)= 0.11747E+01 rms(prec ) = 0.13085E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1654 1.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.97571696 -Hartree energ DENC = -2791.75127699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.67109071 PAW double counting = 3110.78815713 -3049.20556477 entropy T*S EENTRO = 0.02551982 eigenvalues EBANDS = -632.72969677 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.59090272 eV energy without entropy = -91.61642254 energy(sigma->0) = -91.59940932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8284727E+00 (-0.1748556E+00) number of electron 49.9999964 magnetization augmentation part 2.0240257 magnetization Broyden mixing: rms(total) = 0.48350E+00 rms(broyden)= 0.48343E+00 rms(prec ) = 0.59032E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2607 1.1255 1.3958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.97571696 -Hartree energ DENC = -2817.49179978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.74279750 PAW double counting = 4742.21963345 -4680.74543875 entropy T*S EENTRO = 0.02539916 eigenvalues EBANDS = -608.12388974 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.76243000 eV energy without entropy = -90.78782916 energy(sigma->0) = -90.77089639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3795466E+00 (-0.5462065E-01) number of electron 49.9999963 magnetization augmentation part 2.0451977 magnetization Broyden mixing: rms(total) = 0.17120E+00 rms(broyden)= 0.17116E+00 rms(prec ) = 0.23274E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4560 2.1776 1.0951 1.0951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.97571696 -Hartree energ DENC = -2832.73802699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.99387906 PAW double counting = 5466.96601466 -5405.49898898 entropy T*S EENTRO = 0.02352450 eigenvalues EBANDS = -593.74015378 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38288336 eV energy without entropy = -90.40640787 energy(sigma->0) = -90.39072487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8461186E-01 (-0.1228465E-01) number of electron 49.9999963 magnetization augmentation part 2.0493641 magnetization Broyden mixing: rms(total) = 0.49575E-01 rms(broyden)= 0.49525E-01 rms(prec ) = 0.96856E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3582 2.2753 1.1303 1.1303 0.8969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.97571696 -Hartree energ DENC = -2848.01089051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.97565954 PAW double counting = 5768.41318414 -5707.00068472 entropy T*S EENTRO = 0.02576796 eigenvalues EBANDS = -579.31217607 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29827151 eV energy without entropy = -90.32403947 energy(sigma->0) = -90.30686083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9221609E-02 (-0.2334649E-02) number of electron 49.9999963 magnetization augmentation part 2.0436998 magnetization Broyden mixing: rms(total) = 0.31182E-01 rms(broyden)= 0.31166E-01 rms(prec ) = 0.65869E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3758 2.2828 1.7221 1.0600 1.0600 0.7542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.97571696 -Hartree energ DENC = -2852.97075363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.20223723 PAW double counting = 5799.43153504 -5738.03066343 entropy T*S EENTRO = 0.02394145 eigenvalues EBANDS = -574.55621472 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28904990 eV energy without entropy = -90.31299135 energy(sigma->0) = -90.29703038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.6794612E-03 (-0.1099624E-02) number of electron 49.9999963 magnetization augmentation part 2.0404054 magnetization Broyden mixing: rms(total) = 0.20554E-01 rms(broyden)= 0.20541E-01 rms(prec ) = 0.44591E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4070 2.3409 2.3409 1.0615 1.0615 0.8185 0.8185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.97571696 -Hartree energ DENC = -2857.53334537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33986091 PAW double counting = 5786.22417620 -5724.80963285 entropy T*S EENTRO = 0.02366006 eigenvalues EBANDS = -570.14531646 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28972936 eV energy without entropy = -90.31338942 energy(sigma->0) = -90.29761605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) :-0.2443628E-02 (-0.2207450E-03) number of electron 49.9999963 magnetization augmentation part 2.0421496 magnetization Broyden mixing: rms(total) = 0.11214E-01 rms(broyden)= 0.11194E-01 rms(prec ) = 0.28472E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4322 2.5338 2.5338 1.1841 1.1841 1.0130 0.7884 0.7884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.97571696 -Hartree energ DENC = -2859.94781839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38517824 PAW double counting = 5763.48114188 -5702.05011564 entropy T*S EENTRO = 0.02421662 eigenvalues EBANDS = -567.79564386 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29217299 eV energy without entropy = -90.31638960 energy(sigma->0) = -90.30024519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.3863074E-02 (-0.2765244E-03) number of electron 49.9999963 magnetization augmentation part 2.0444987 magnetization Broyden mixing: rms(total) = 0.11183E-01 rms(broyden)= 0.11175E-01 rms(prec ) = 0.20281E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4345 2.9141 2.4277 1.3501 1.1284 1.1284 1.0003 0.7637 0.7637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.97571696 -Hartree energ DENC = -2861.62811286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39928211 PAW double counting = 5749.62703586 -5688.18213871 entropy T*S EENTRO = 0.02384491 eigenvalues EBANDS = -566.14681553 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29603606 eV energy without entropy = -90.31988097 energy(sigma->0) = -90.30398436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.2857650E-02 (-0.1550152E-03) number of electron 49.9999963 magnetization augmentation part 2.0420290 magnetization Broyden mixing: rms(total) = 0.50060E-02 rms(broyden)= 0.49977E-02 rms(prec ) = 0.11902E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5881 4.0536 2.6033 1.9907 1.0757 1.0757 0.9924 0.9924 0.7546 0.7546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.97571696 -Hartree energ DENC = -2863.08052454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44070693 PAW double counting = 5756.21128159 -5694.77038335 entropy T*S EENTRO = 0.02402690 eigenvalues EBANDS = -564.73486940 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29889371 eV energy without entropy = -90.32292061 energy(sigma->0) = -90.30690268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 662 total energy-change (2. order) :-0.3209744E-02 (-0.6478882E-04) number of electron 49.9999963 magnetization augmentation part 2.0420387 magnetization Broyden mixing: rms(total) = 0.35445E-02 rms(broyden)= 0.35430E-02 rms(prec ) = 0.66632E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6614 4.8620 2.5515 2.4140 1.1444 1.1444 0.9956 0.9956 1.0069 0.7495 0.7495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.97571696 -Hartree energ DENC = -2863.86847544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43707357 PAW double counting = 5751.31420297 -5689.86946645 entropy T*S EENTRO = 0.02392841 eigenvalues EBANDS = -563.95023466 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30210345 eV energy without entropy = -90.32603186 energy(sigma->0) = -90.31007959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.2598228E-02 (-0.3343957E-04) number of electron 49.9999963 magnetization augmentation part 2.0422015 magnetization Broyden mixing: rms(total) = 0.21631E-02 rms(broyden)= 0.21619E-02 rms(prec ) = 0.38616E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8240 6.3401 2.8098 2.3784 1.9347 1.0231 1.0231 1.0657 1.0657 0.9271 0.7483 0.7483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.97571696 -Hartree energ DENC = -2864.22913808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44201210 PAW double counting = 5754.72451348 -5693.28177379 entropy T*S EENTRO = 0.02398663 eigenvalues EBANDS = -563.59517017 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30470168 eV energy without entropy = -90.32868831 energy(sigma->0) = -90.31269722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 682 total energy-change (2. order) :-0.1235917E-02 (-0.1440974E-04) number of electron 49.9999963 magnetization augmentation part 2.0425793 magnetization Broyden mixing: rms(total) = 0.14434E-02 rms(broyden)= 0.14421E-02 rms(prec ) = 0.22938E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9024 6.7359 3.3465 2.5806 2.0830 1.0422 1.0422 1.2842 1.1362 1.1362 0.9424 0.7497 0.7497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.97571696 -Hartree energ DENC = -2864.12990868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42920348 PAW double counting = 5751.19055885 -5689.74700464 entropy T*S EENTRO = 0.02393658 eigenvalues EBANDS = -563.68359135 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30593760 eV energy without entropy = -90.32987418 energy(sigma->0) = -90.31391646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.5717775E-03 (-0.7940812E-05) number of electron 49.9999963 magnetization augmentation part 2.0427779 magnetization Broyden mixing: rms(total) = 0.97813E-03 rms(broyden)= 0.97723E-03 rms(prec ) = 0.13624E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9308 7.2002 3.7677 2.5906 2.1348 1.8413 1.0345 1.0345 1.0962 1.0962 0.7512 0.7512 0.9012 0.9012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.97571696 -Hartree energ DENC = -2864.12442214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42730361 PAW double counting = 5752.91275664 -5691.46866259 entropy T*S EENTRO = 0.02396421 eigenvalues EBANDS = -563.68831727 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30650938 eV energy without entropy = -90.33047359 energy(sigma->0) = -90.31449745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1557169E-03 (-0.3881210E-05) number of electron 49.9999963 magnetization augmentation part 2.0424211 magnetization Broyden mixing: rms(total) = 0.79524E-03 rms(broyden)= 0.79434E-03 rms(prec ) = 0.10456E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9168 7.4670 3.9947 2.5028 2.5028 1.6611 1.0820 1.0820 1.1279 1.1279 0.7516 0.7516 0.9667 0.9667 0.8508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.97571696 -Hartree energ DENC = -2864.14112201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42908949 PAW double counting = 5754.10588352 -5692.66244735 entropy T*S EENTRO = 0.02394440 eigenvalues EBANDS = -563.67288131 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30666509 eV energy without entropy = -90.33060949 energy(sigma->0) = -90.31464656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 466 total energy-change (2. order) :-0.4811315E-04 (-0.6787953E-06) number of electron 49.9999963 magnetization augmentation part 2.0424222 magnetization Broyden mixing: rms(total) = 0.31923E-03 rms(broyden)= 0.31914E-03 rms(prec ) = 0.44167E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9662 7.7003 4.4192 2.5745 2.5745 2.0547 1.2736 1.0978 1.0978 1.1442 1.1442 0.7515 0.7515 1.0409 0.9879 0.8798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.97571696 -Hartree energ DENC = -2864.12339563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42809583 PAW double counting = 5753.56386777 -5692.12030667 entropy T*S EENTRO = 0.02394892 eigenvalues EBANDS = -563.68979158 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30671321 eV energy without entropy = -90.33066212 energy(sigma->0) = -90.31469618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 463 total energy-change (2. order) :-0.2803446E-04 (-0.1349840E-05) number of electron 49.9999963 magnetization augmentation part 2.0424629 magnetization Broyden mixing: rms(total) = 0.44797E-03 rms(broyden)= 0.44750E-03 rms(prec ) = 0.56982E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9355 7.8677 4.6118 2.7197 2.7197 1.9659 1.6808 1.0922 1.0922 1.1007 1.1007 0.7517 0.7517 0.8878 0.8878 0.9015 0.8367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.97571696 -Hartree energ DENC = -2864.12472100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42831105 PAW double counting = 5753.16339331 -5691.71976637 entropy T*S EENTRO = 0.02395077 eigenvalues EBANDS = -563.68877717 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30674124 eV energy without entropy = -90.33069201 energy(sigma->0) = -90.31472483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 490 total energy-change (2. order) :-0.3755623E-05 (-0.1561564E-06) number of electron 49.9999963 magnetization augmentation part 2.0424629 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.97571696 -Hartree energ DENC = -2864.12285832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42822240 PAW double counting = 5753.03599172 -5691.59233712 entropy T*S EENTRO = 0.02395002 eigenvalues EBANDS = -563.69058185 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30674500 eV energy without entropy = -90.33069501 energy(sigma->0) = -90.31472834 -------------------------------------------------------------------------------------------------------- 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 -79.8145 2 -79.7543 3 -79.6299 4 -79.5559 5 -93.0925 6 -93.2403 7 -92.8743 8 -92.8091 9 -39.6052 10 -39.6648 11 -39.7327 12 -39.8046 13 -39.3711 14 -39.4341 15 -39.7825 16 -39.7859 17 -39.7867 18 -43.8776 E-fermi : -5.7678 XC(G=0): -2.6389 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2224 2.00000 2 -24.0041 2.00000 3 -23.6969 2.00000 4 -23.3730 2.00000 5 -14.1495 2.00000 6 -13.4220 2.00000 7 -12.6351 2.00000 8 -11.7366 2.00000 9 -10.5702 2.00000 10 -9.6413 2.00000 11 -9.5295 2.00000 12 -9.2635 2.00000 13 -8.8888 2.00000 14 -8.7760 2.00000 15 -8.4173 2.00000 16 -8.0890 2.00000 17 -7.8032 2.00000 18 -7.7319 2.00000 19 -7.3300 2.00000 20 -6.9516 2.00000 21 -6.8486 2.00000 22 -6.4935 2.00000 23 -6.3807 2.00013 24 -5.9582 2.03893 25 -5.9209 1.96161 26 -0.0576 0.00000 27 0.0724 0.00000 28 0.3597 0.00000 29 0.6303 0.00000 30 0.6963 0.00000 31 1.3072 0.00000 32 1.4119 0.00000 33 1.5364 0.00000 34 1.6015 0.00000 35 1.7272 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2228 2.00000 2 -24.0046 2.00000 3 -23.6974 2.00000 4 -23.3735 2.00000 5 -14.1496 2.00000 6 -13.4225 2.00000 7 -12.6354 2.00000 8 -11.7370 2.00000 9 -10.5707 2.00000 10 -9.6396 2.00000 11 -9.5295 2.00000 12 -9.2631 2.00000 13 -8.8947 2.00000 14 -8.7770 2.00000 15 -8.4151 2.00000 16 -8.0944 2.00000 17 -7.8008 2.00000 18 -7.7284 2.00000 19 -7.3312 2.00000 20 -6.9557 2.00000 21 -6.8488 2.00000 22 -6.4948 2.00000 23 -6.3817 2.00013 24 -5.9593 2.04039 25 -5.9216 1.96363 26 0.0341 0.00000 27 0.1565 0.00000 28 0.3578 0.00000 29 0.5754 0.00000 30 0.8687 0.00000 31 1.0090 0.00000 32 1.2920 0.00000 33 1.4560 0.00000 34 1.6316 0.00000 35 1.7495 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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--------------------------------------------------- free energy TOTEN = -90.3067449964 eV energy without entropy= -90.3306950133 energy(sigma->0) = -90.31472834 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.233 2.985 0.004 4.222 2 1.238 2.966 0.006 4.210 3 1.235 2.978 0.005 4.218 4 1.243 2.948 0.010 4.201 5 0.671 0.963 0.318 1.953 6 0.671 0.952 0.304 1.927 7 0.673 0.960 0.303 1.936 8 0.689 0.983 0.204 1.876 9 0.153 0.001 0.000 0.154 10 0.152 0.001 0.000 0.153 11 0.151 0.001 0.000 0.151 12 0.152 0.001 0.000 0.153 13 0.154 0.001 0.000 0.155 14 0.151 0.001 0.000 0.152 15 0.149 0.001 0.000 0.150 16 0.151 0.001 0.000 0.152 17 0.152 0.001 0.000 0.153 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.17 15.75 1.15 26.07 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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): 160.784 User time (sec): 159.552 System time (sec): 1.232 Elapsed time (sec): 161.065 Maximum memory used (kb): 889720. Average memory used (kb): N/A Minor page faults: 173640 Major page faults: 0 Voluntary context switches: 3576