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 00:12:27 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 0.468 0.241 0.473- 6 1.64 5 1.64 2 0.551 0.475 0.367- 6 1.64 8 1.64 3 0.331 0.380 0.659- 5 1.64 7 1.64 4 0.269 0.645 0.620- 18 0.96 7 1.66 5 0.328 0.249 0.560- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.598 0.332 0.430- 11 1.49 12 1.49 2 1.64 1 1.64 7 0.264 0.515 0.723- 13 1.48 14 1.49 3 1.64 4 1.66 8 0.531 0.638 0.374- 15 1.49 16 1.49 17 1.50 2 1.64 9 0.320 0.126 0.643- 5 1.49 10 0.213 0.260 0.466- 5 1.49 11 0.671 0.257 0.325- 6 1.49 12 0.682 0.356 0.551- 6 1.49 13 0.120 0.489 0.747- 7 1.48 14 0.340 0.547 0.847- 7 1.49 15 0.388 0.670 0.345- 8 1.49 16 0.620 0.703 0.274- 8 1.49 17 0.566 0.690 0.510- 8 1.50 18 0.349 0.698 0.620- 4 0.96 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) 0.467860400 0.241379200 0.473061160 0.551495010 0.475429160 0.367297810 0.331410070 0.379780070 0.659103610 0.269177030 0.644814380 0.619511950 0.328353850 0.249064320 0.559662340 0.598358920 0.331629920 0.430226610 0.263587240 0.515275600 0.722706960 0.530517440 0.638253060 0.373736320 0.319639980 0.126028080 0.642600990 0.213333790 0.259784170 0.465769780 0.671337820 0.256678570 0.324744580 0.682341030 0.356299770 0.550915270 0.119619780 0.489200450 0.746830540 0.339820690 0.546792800 0.846626240 0.388213810 0.670121940 0.344639730 0.619992390 0.703061090 0.273750200 0.565890510 0.690486530 0.510009790 0.349136380 0.698438800 0.619864140 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) 0.46786040 0.24137920 0.47306116 0.55149501 0.47542916 0.36729781 0.33141007 0.37978007 0.65910361 0.26917703 0.64481438 0.61951195 0.32835385 0.24906432 0.55966234 0.59835892 0.33162992 0.43022661 0.26358724 0.51527560 0.72270696 0.53051744 0.63825306 0.37373632 0.31963998 0.12602808 0.64260099 0.21333379 0.25978417 0.46576978 0.67133782 0.25667857 0.32474458 0.68234103 0.35629977 0.55091527 0.11961978 0.48920045 0.74683054 0.33982069 0.54679280 0.84662624 0.38821381 0.67012194 0.34463973 0.61999239 0.70306109 0.27375020 0.56589051 0.69048653 0.51000979 0.34913638 0.69843880 0.61986414 position of ions in cartesian coordinates (Angst): 4.67860400 2.41379200 4.73061160 5.51495010 4.75429160 3.67297810 3.31410070 3.79780070 6.59103610 2.69177030 6.44814380 6.19511950 3.28353850 2.49064320 5.59662340 5.98358920 3.31629920 4.30226610 2.63587240 5.15275600 7.22706960 5.30517440 6.38253060 3.73736320 3.19639980 1.26028080 6.42600990 2.13333790 2.59784170 4.65769780 6.71337820 2.56678570 3.24744580 6.82341030 3.56299770 5.50915270 1.19619780 4.89200450 7.46830540 3.39820690 5.46792800 8.46626240 3.88213810 6.70121940 3.44639730 6.19992390 7.03061090 2.73750200 5.65890510 6.90486530 5.10009790 3.49136380 6.98438800 6.19864140 -------------------------------------------------------------------------------------------------------- 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 1344 Maximum index for augmentation-charges 4063 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3668199E+03 (-0.1430009E+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 = 874.87694046 -Hartree energ DENC = -2668.95733325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89424640 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00603226 eigenvalues EBANDS = -271.71272632 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.81991302 eV energy without entropy = 366.82594527 energy(sigma->0) = 366.82192377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3633649E+03 (-0.3499563E+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 = 874.87694046 -Hartree energ DENC = -2668.95733325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89424640 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00248172 eigenvalues EBANDS = -635.08609398 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.45505934 eV energy without entropy = 3.45257762 energy(sigma->0) = 3.45423210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.9925391E+02 (-0.9891411E+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 = 874.87694046 -Hartree energ DENC = -2668.95733325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89424640 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02015847 eigenvalues EBANDS = -734.35768022 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.79885015 eV energy without entropy = -95.81900862 energy(sigma->0) = -95.80556964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.4414546E+01 (-0.4405284E+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 = 874.87694046 -Hartree energ DENC = -2668.95733325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89424640 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02578570 eigenvalues EBANDS = -738.77785367 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.21339637 eV energy without entropy = -100.23918207 energy(sigma->0) = -100.22199160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8708708E-01 (-0.8703663E-01) number of electron 50.0000143 magnetization augmentation part 2.6733496 magnetization Broyden mixing: rms(total) = 0.22232E+01 rms(broyden)= 0.22221E+01 rms(prec ) = 0.27334E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.87694046 -Hartree energ DENC = -2668.95733325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89424640 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02535458 eigenvalues EBANDS = -738.86450962 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.30048344 eV energy without entropy = -100.32583802 energy(sigma->0) = -100.30893497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8623396E+01 (-0.3120284E+01) number of electron 50.0000124 magnetization augmentation part 2.1094987 magnetization Broyden mixing: rms(total) = 0.11685E+01 rms(broyden)= 0.11681E+01 rms(prec ) = 0.13015E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1670 1.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.87694046 -Hartree energ DENC = -2771.96561757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.65971585 PAW double counting = 3105.45380195 -3043.86868299 entropy T*S EENTRO = 0.01804243 eigenvalues EBANDS = -632.48643867 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67708733 eV energy without entropy = -91.69512976 energy(sigma->0) = -91.68310147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8128391E+00 (-0.1818164E+00) number of electron 50.0000122 magnetization augmentation part 2.0233094 magnetization Broyden mixing: rms(total) = 0.48407E+00 rms(broyden)= 0.48401E+00 rms(prec ) = 0.59027E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2625 1.1369 1.3882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.87694046 -Hartree energ DENC = -2798.08838120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.74431454 PAW double counting = 4728.62334924 -4667.14823836 entropy T*S EENTRO = 0.01689407 eigenvalues EBANDS = -607.52427817 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.86424823 eV energy without entropy = -90.88114230 energy(sigma->0) = -90.86987958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3810133E+00 (-0.5548542E-01) number of electron 50.0000123 magnetization augmentation part 2.0460238 magnetization Broyden mixing: rms(total) = 0.16801E+00 rms(broyden)= 0.16799E+00 rms(prec ) = 0.22841E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4696 2.2066 1.1010 1.1010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.87694046 -Hartree energ DENC = -2813.15260564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.98814755 PAW double counting = 5445.33717196 -5383.86532405 entropy T*S EENTRO = 0.01644362 eigenvalues EBANDS = -593.31916007 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48323496 eV energy without entropy = -90.49967858 energy(sigma->0) = -90.48871617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8514745E-01 (-0.1370206E-01) number of electron 50.0000122 magnetization augmentation part 2.0495217 magnetization Broyden mixing: rms(total) = 0.42865E-01 rms(broyden)= 0.42841E-01 rms(prec ) = 0.85031E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5198 2.3715 1.1091 1.1091 1.4896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.87694046 -Hartree energ DENC = -2829.18987110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.02046354 PAW double counting = 5754.41773451 -5693.00122398 entropy T*S EENTRO = 0.01621508 eigenvalues EBANDS = -578.17349723 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39808751 eV energy without entropy = -90.41430259 energy(sigma->0) = -90.40349254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.5512634E-02 (-0.4659065E-02) number of electron 50.0000122 magnetization augmentation part 2.0384413 magnetization Broyden mixing: rms(total) = 0.31862E-01 rms(broyden)= 0.31849E-01 rms(prec ) = 0.53972E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5393 2.2810 2.2810 0.9048 1.1149 1.1149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.87694046 -Hartree energ DENC = -2837.95952861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38805863 PAW double counting = 5789.03228766 -5727.63042338 entropy T*S EENTRO = 0.01594705 eigenvalues EBANDS = -569.75100789 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39257488 eV energy without entropy = -90.40852193 energy(sigma->0) = -90.39789056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3772250E-02 (-0.6811312E-03) number of electron 50.0000122 magnetization augmentation part 2.0404633 magnetization Broyden mixing: rms(total) = 0.14552E-01 rms(broyden)= 0.14551E-01 rms(prec ) = 0.32839E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5478 2.6860 1.9425 1.0427 1.1468 1.2344 1.2344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.87694046 -Hartree energ DENC = -2839.00004779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34282059 PAW double counting = 5738.14107150 -5676.70746594 entropy T*S EENTRO = 0.01582317 eigenvalues EBANDS = -568.70064031 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39634713 eV energy without entropy = -90.41217030 energy(sigma->0) = -90.40162152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.3580431E-02 (-0.7278625E-03) number of electron 50.0000122 magnetization augmentation part 2.0451724 magnetization Broyden mixing: rms(total) = 0.12972E-01 rms(broyden)= 0.12961E-01 rms(prec ) = 0.23131E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5235 2.6349 2.6162 0.9559 1.1326 1.1326 1.0961 1.0961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.87694046 -Hartree energ DENC = -2841.35942198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40950078 PAW double counting = 5734.53101425 -5673.08314201 entropy T*S EENTRO = 0.01572022 eigenvalues EBANDS = -566.42569049 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39992756 eV energy without entropy = -90.41564778 energy(sigma->0) = -90.40516763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.2751397E-02 (-0.1463078E-03) number of electron 50.0000122 magnetization augmentation part 2.0441266 magnetization Broyden mixing: rms(total) = 0.77668E-02 rms(broyden)= 0.77657E-02 rms(prec ) = 0.14708E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6560 3.3846 2.5482 2.0330 0.9258 1.0855 1.0855 1.0928 1.0928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.87694046 -Hartree energ DENC = -2842.24846363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39492868 PAW double counting = 5714.95751972 -5653.50689555 entropy T*S EENTRO = 0.01571239 eigenvalues EBANDS = -565.52757223 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40267896 eV energy without entropy = -90.41839135 energy(sigma->0) = -90.40791642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.2872131E-02 (-0.1405184E-03) number of electron 50.0000122 magnetization augmentation part 2.0426286 magnetization Broyden mixing: rms(total) = 0.59196E-02 rms(broyden)= 0.59163E-02 rms(prec ) = 0.93503E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7213 4.4182 2.5029 2.3344 1.1422 1.1422 1.0734 0.8998 0.9895 0.9895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.87694046 -Hartree energ DENC = -2843.68061801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43082583 PAW double counting = 5726.24009097 -5664.79060992 entropy T*S EENTRO = 0.01566092 eigenvalues EBANDS = -564.13299254 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40555109 eV energy without entropy = -90.42121201 energy(sigma->0) = -90.41077139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2168530E-02 (-0.4213536E-04) number of electron 50.0000122 magnetization augmentation part 2.0415132 magnetization Broyden mixing: rms(total) = 0.46707E-02 rms(broyden)= 0.46693E-02 rms(prec ) = 0.67786E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7620 5.0769 2.6470 2.3690 1.0703 1.0703 1.3863 1.0629 1.0629 0.9374 0.9374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.87694046 -Hartree energ DENC = -2844.23056911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44585396 PAW double counting = 5731.49543841 -5670.04918173 entropy T*S EENTRO = 0.01562847 eigenvalues EBANDS = -563.59698127 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40771962 eV energy without entropy = -90.42334808 energy(sigma->0) = -90.41292911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1319904E-02 (-0.7522218E-04) number of electron 50.0000122 magnetization augmentation part 2.0434253 magnetization Broyden mixing: rms(total) = 0.35084E-02 rms(broyden)= 0.35043E-02 rms(prec ) = 0.48977E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8640 5.8463 2.9957 2.6372 1.7494 1.0180 1.0180 1.1464 1.1464 1.1150 0.9658 0.8661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.87694046 -Hartree energ DENC = -2844.16557118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43216697 PAW double counting = 5725.97886491 -5664.52816928 entropy T*S EENTRO = 0.01561451 eigenvalues EBANDS = -563.65403712 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40903952 eV energy without entropy = -90.42465403 energy(sigma->0) = -90.41424436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 805 total energy-change (2. order) :-0.8325425E-03 (-0.1711710E-04) number of electron 50.0000122 magnetization augmentation part 2.0434156 magnetization Broyden mixing: rms(total) = 0.21388E-02 rms(broyden)= 0.21383E-02 rms(prec ) = 0.27304E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8465 6.4525 3.0446 2.4734 2.0817 1.0059 1.0059 1.1308 1.1308 1.0099 1.0099 0.9718 0.8408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.87694046 -Hartree energ DENC = -2844.22974983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43141238 PAW double counting = 5727.78618244 -5666.33578466 entropy T*S EENTRO = 0.01562319 eigenvalues EBANDS = -563.58964724 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40987206 eV energy without entropy = -90.42549525 energy(sigma->0) = -90.41507979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1693995E-03 (-0.4438881E-05) number of electron 50.0000122 magnetization augmentation part 2.0433639 magnetization Broyden mixing: rms(total) = 0.13433E-02 rms(broyden)= 0.13429E-02 rms(prec ) = 0.17776E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8988 6.6145 3.2360 2.4859 2.4859 1.5906 1.0265 1.0265 1.1579 1.1579 1.0708 1.0708 0.8807 0.8807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.87694046 -Hartree energ DENC = -2844.17832361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42808896 PAW double counting = 5727.10006003 -5665.64923870 entropy T*S EENTRO = 0.01561994 eigenvalues EBANDS = -563.63833974 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41004146 eV energy without entropy = -90.42566140 energy(sigma->0) = -90.41524811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.2451609E-03 (-0.5617965E-05) number of electron 50.0000122 magnetization augmentation part 2.0429019 magnetization Broyden mixing: rms(total) = 0.50694E-03 rms(broyden)= 0.50585E-03 rms(prec ) = 0.69999E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9310 7.2827 4.0516 2.6497 2.3275 1.6774 1.0022 1.0022 1.1157 1.1157 1.0751 1.0751 0.9520 0.8532 0.8532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.87694046 -Hartree energ DENC = -2844.19656943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42949804 PAW double counting = 5729.17004856 -5667.71969796 entropy T*S EENTRO = 0.01561231 eigenvalues EBANDS = -563.62126980 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41028662 eV energy without entropy = -90.42589893 energy(sigma->0) = -90.41549073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.2853317E-04 (-0.4938700E-06) number of electron 50.0000122 magnetization augmentation part 2.0428599 magnetization Broyden mixing: rms(total) = 0.55847E-03 rms(broyden)= 0.55833E-03 rms(prec ) = 0.69891E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9070 7.4259 4.0710 2.6360 2.2040 1.9350 1.0519 1.0519 1.1015 1.1015 1.1539 1.1539 0.9558 0.9558 0.9518 0.8548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.87694046 -Hartree energ DENC = -2844.19510624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42948766 PAW double counting = 5729.29950758 -5667.84927331 entropy T*S EENTRO = 0.01561421 eigenvalues EBANDS = -563.62263672 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41031516 eV energy without entropy = -90.42592937 energy(sigma->0) = -90.41551989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.3320452E-04 (-0.5647895E-06) number of electron 50.0000122 magnetization augmentation part 2.0428706 magnetization Broyden mixing: rms(total) = 0.47777E-03 rms(broyden)= 0.47764E-03 rms(prec ) = 0.60332E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9724 7.7314 4.6042 2.7931 2.6589 2.0608 1.5060 1.0269 1.0269 1.1440 1.1440 1.1259 1.1259 0.9283 0.9283 0.8987 0.8559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.87694046 -Hartree energ DENC = -2844.19748669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42992653 PAW double counting = 5728.79938087 -5667.34931183 entropy T*S EENTRO = 0.01561710 eigenvalues EBANDS = -563.62056600 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41034836 eV energy without entropy = -90.42596546 energy(sigma->0) = -90.41555406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 474 total energy-change (2. order) :-0.2301653E-04 (-0.4236675E-06) number of electron 50.0000122 magnetization augmentation part 2.0429075 magnetization Broyden mixing: rms(total) = 0.29416E-03 rms(broyden)= 0.29410E-03 rms(prec ) = 0.37110E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9282 7.7749 4.6207 2.7779 2.7779 2.1485 1.7962 1.0266 1.0266 1.0826 1.0826 1.0868 1.0868 0.9805 0.9805 0.8917 0.8705 0.7684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.87694046 -Hartree energ DENC = -2844.18147905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42913537 PAW double counting = 5728.04190604 -5666.59173343 entropy T*S EENTRO = 0.01561579 eigenvalues EBANDS = -563.63590776 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41037138 eV energy without entropy = -90.42598717 energy(sigma->0) = -90.41557664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.2686950E-05 (-0.4205229E-06) number of electron 50.0000122 magnetization augmentation part 2.0429075 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.87694046 -Hartree energ DENC = -2844.17469493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42869038 PAW double counting = 5727.85292860 -5666.40262284 entropy T*S EENTRO = 0.01561312 eigenvalues EBANDS = -563.64238007 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41037407 eV energy without entropy = -90.42598719 energy(sigma->0) = -90.41557844 -------------------------------------------------------------------------------------------------------- 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 -79.6636 2 -79.7038 3 -79.6830 4 -79.6360 5 -93.1249 6 -93.0997 7 -92.9957 8 -92.8105 9 -39.6693 10 -39.6492 11 -39.6505 12 -39.6199 13 -39.6501 14 -39.6328 15 -39.7180 16 -39.7329 17 -39.8395 18 -44.0458 E-fermi : -5.7861 XC(G=0): -2.6511 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2333 2.00000 2 -24.0323 2.00000 3 -23.6829 2.00000 4 -23.3484 2.00000 5 -14.0764 2.00000 6 -13.4502 2.00000 7 -12.5897 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0.182E+02 0.150E+02 0.290E+02 -.171E-02 0.150E-02 0.190E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67860 2.41379 4.73061 -0.031179 0.005899 0.005702 5.51495 4.75429 3.67298 0.020912 -0.040799 -0.017554 3.31410 3.79780 6.59104 0.048255 -0.044700 -0.030662 2.69177 6.44814 6.19512 -0.362752 -0.338108 0.092762 3.28354 2.49064 5.59662 -0.000723 0.034918 0.019900 5.98359 3.31630 4.30227 0.011659 0.023252 -0.002465 2.63587 5.15276 7.22707 -0.007149 0.094366 -0.014090 5.30517 6.38253 3.73736 0.041625 0.033752 -0.010551 3.19640 1.26028 6.42601 0.008596 -0.016141 0.002631 2.13334 2.59784 4.65770 -0.005025 -0.004629 -0.019348 6.71338 2.56679 3.24745 -0.012558 -0.009749 0.028473 6.82341 3.56300 5.50915 0.020132 -0.001293 -0.010339 1.19620 4.89200 7.46831 -0.049262 0.029131 0.010426 3.39821 5.46793 8.46626 -0.010019 -0.026308 0.031376 3.88214 6.70122 3.44640 -0.005618 0.032343 -0.034500 6.19992 7.03061 2.73750 0.003787 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2.947 0.011 4.204 5 0.671 0.956 0.306 1.934 6 0.671 0.957 0.309 1.937 7 0.674 0.962 0.300 1.936 8 0.687 0.979 0.206 1.871 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.151 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 0.156 0.006 0.000 0.163 -------------------------------------------------- tot 9.17 15.74 1.15 26.06 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): 161.777 User time (sec): 161.013 System time (sec): 0.764 Elapsed time (sec): 162.020 Maximum memory used (kb): 886536. Average memory used (kb): N/A Minor page faults: 122778 Major page faults: 0 Voluntary context switches: 3188