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 08:55:08 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 0.458 0.267 0.486- 6 1.64 5 1.64 2 0.540 0.494 0.369- 6 1.63 8 1.65 3 0.304 0.357 0.692- 5 1.64 7 1.64 4 0.304 0.624 0.632- 18 0.97 7 1.65 5 0.324 0.241 0.578- 9 1.49 10 1.50 1 1.64 3 1.64 6 0.587 0.349 0.430- 11 1.49 12 1.49 2 1.63 1 1.64 7 0.252 0.507 0.737- 14 1.48 13 1.50 3 1.64 4 1.65 8 0.565 0.656 0.365- 16 1.48 17 1.49 15 1.49 2 1.65 9 0.342 0.112 0.650- 5 1.49 10 0.205 0.238 0.487- 5 1.50 11 0.646 0.269 0.320- 6 1.49 12 0.683 0.371 0.542- 6 1.49 13 0.103 0.502 0.748- 7 1.50 14 0.317 0.541 0.865- 7 1.48 15 0.433 0.721 0.341- 8 1.49 16 0.657 0.690 0.254- 8 1.48 17 0.625 0.704 0.492- 8 1.49 18 0.265 0.629 0.543- 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) 0.457615410 0.266740270 0.486371520 0.540113800 0.493647190 0.369229590 0.303575560 0.357108280 0.691642460 0.303640700 0.624231340 0.631926980 0.324266660 0.240789060 0.577958070 0.587170040 0.349487420 0.429860440 0.252226300 0.506781750 0.736537820 0.565120020 0.656463560 0.365076350 0.341736000 0.111742060 0.649670250 0.205298460 0.238355870 0.487438310 0.645857070 0.268911250 0.319700910 0.682719130 0.371490480 0.541926480 0.102966750 0.501821490 0.747741590 0.317489370 0.541325630 0.865245580 0.433040000 0.720892370 0.341349980 0.657355100 0.689695640 0.253695100 0.625126640 0.704098290 0.492360420 0.264769120 0.628936100 0.543325730 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) 0.45761541 0.26674027 0.48637152 0.54011380 0.49364719 0.36922959 0.30357556 0.35710828 0.69164246 0.30364070 0.62423134 0.63192698 0.32426666 0.24078906 0.57795807 0.58717004 0.34948742 0.42986044 0.25222630 0.50678175 0.73653782 0.56512002 0.65646356 0.36507635 0.34173600 0.11174206 0.64967025 0.20529846 0.23835587 0.48743831 0.64585707 0.26891125 0.31970091 0.68271913 0.37149048 0.54192648 0.10296675 0.50182149 0.74774159 0.31748937 0.54132563 0.86524558 0.43304000 0.72089237 0.34134998 0.65735510 0.68969564 0.25369510 0.62512664 0.70409829 0.49236042 0.26476912 0.62893610 0.54332573 position of ions in cartesian coordinates (Angst): 4.57615410 2.66740270 4.86371520 5.40113800 4.93647190 3.69229590 3.03575560 3.57108280 6.91642460 3.03640700 6.24231340 6.31926980 3.24266660 2.40789060 5.77958070 5.87170040 3.49487420 4.29860440 2.52226300 5.06781750 7.36537820 5.65120020 6.56463560 3.65076350 3.41736000 1.11742060 6.49670250 2.05298460 2.38355870 4.87438310 6.45857070 2.68911250 3.19700910 6.82719130 3.71490480 5.41926480 1.02966750 5.01821490 7.47741590 3.17489370 5.41325630 8.65245580 4.33040000 7.20892370 3.41349980 6.57355100 6.89695640 2.53695100 6.25126640 7.04098290 4.92360420 2.64769120 6.28936100 5.43325730 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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 1334 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 : 632 total energy-change (2. order) : 0.3635116E+03 (-0.1432646E+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 = 843.45144371 -Hartree energ DENC = -2637.45040922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81092967 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00572707 eigenvalues EBANDS = -275.03092612 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.51158310 eV energy without entropy = 363.50585603 energy(sigma->0) = 363.50967408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 845 total energy-change (2. order) :-0.3621138E+03 (-0.3506826E+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 = 843.45144371 -Hartree energ DENC = -2637.45040922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81092967 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145042 eigenvalues EBANDS = -637.14040227 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.39783031 eV energy without entropy = 1.39637989 energy(sigma->0) = 1.39734683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.9740748E+02 (-0.9709762E+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 = 843.45144371 -Hartree energ DENC = -2637.45040922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81092967 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02168955 eigenvalues EBANDS = -734.56811726 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.00964556 eV energy without entropy = -96.03133511 energy(sigma->0) = -96.01687541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4326957E+01 (-0.4316912E+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 = 843.45144371 -Hartree energ DENC = -2637.45040922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81092967 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02585736 eigenvalues EBANDS = -738.89924228 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.33660277 eV energy without entropy = -100.36246013 energy(sigma->0) = -100.34522189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.8542139E-01 (-0.8539514E-01) number of electron 49.9999967 magnetization augmentation part 2.6777390 magnetization Broyden mixing: rms(total) = 0.22300E+01 rms(broyden)= 0.22290E+01 rms(prec ) = 0.27426E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.45144371 -Hartree energ DENC = -2637.45040922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81092967 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02557769 eigenvalues EBANDS = -738.98438400 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.42202416 eV energy without entropy = -100.44760185 energy(sigma->0) = -100.43055006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8697000E+01 (-0.3139632E+01) number of electron 49.9999971 magnetization augmentation part 2.1138127 magnetization Broyden mixing: rms(total) = 0.11739E+01 rms(broyden)= 0.11735E+01 rms(prec ) = 0.13084E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1662 1.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.45144371 -Hartree energ DENC = -2741.18796675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.60269601 PAW double counting = 3112.99519073 -3051.42122778 entropy T*S EENTRO = 0.02559672 eigenvalues EBANDS = -631.82590765 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.72502383 eV energy without entropy = -91.75062055 energy(sigma->0) = -91.73355607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8436837E+00 (-0.1800716E+00) number of electron 49.9999971 magnetization augmentation part 2.0272592 magnetization Broyden mixing: rms(total) = 0.48492E+00 rms(broyden)= 0.48485E+00 rms(prec ) = 0.59269E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2595 1.1323 1.3868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.45144371 -Hartree energ DENC = -2767.59599530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.70809231 PAW double counting = 4747.30049043 -4685.84045315 entropy T*S EENTRO = 0.02516067 eigenvalues EBANDS = -606.56522999 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.88134013 eV energy without entropy = -90.90650079 energy(sigma->0) = -90.88972701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3921106E+00 (-0.5578418E-01) number of electron 49.9999971 magnetization augmentation part 2.0489360 magnetization Broyden mixing: rms(total) = 0.17019E+00 rms(broyden)= 0.17017E+00 rms(prec ) = 0.23247E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4672 2.1995 1.1010 1.1010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.45144371 -Hartree energ DENC = -2782.90155393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.96710927 PAW double counting = 5466.32599219 -5404.87161247 entropy T*S EENTRO = 0.02448779 eigenvalues EBANDS = -592.12024728 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48922951 eV energy without entropy = -90.51371730 energy(sigma->0) = -90.49739211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.9103279E-01 (-0.1362825E-01) number of electron 49.9999971 magnetization augmentation part 2.0528024 magnetization Broyden mixing: rms(total) = 0.44010E-01 rms(broyden)= 0.43988E-01 rms(prec ) = 0.88242E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5116 2.3628 1.1093 1.1093 1.4650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.45144371 -Hartree energ DENC = -2799.01610304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.00410207 PAW double counting = 5776.84135355 -5715.44120964 entropy T*S EENTRO = 0.02437250 eigenvalues EBANDS = -576.89730708 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39819673 eV energy without entropy = -90.42256923 energy(sigma->0) = -90.40632089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.6149270E-02 (-0.4710483E-02) number of electron 49.9999970 magnetization augmentation part 2.0421752 magnetization Broyden mixing: rms(total) = 0.33387E-01 rms(broyden)= 0.33371E-01 rms(prec ) = 0.57863E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4943 2.1742 2.1742 0.9009 1.1109 1.1109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.45144371 -Hartree energ DENC = -2807.46485611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36387514 PAW double counting = 5811.36083970 -5749.97475064 entropy T*S EENTRO = 0.02418001 eigenvalues EBANDS = -568.78793046 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39204746 eV energy without entropy = -90.41622747 energy(sigma->0) = -90.40010746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3846616E-02 (-0.6875194E-03) number of electron 49.9999971 magnetization augmentation part 2.0450356 magnetization Broyden mixing: rms(total) = 0.12590E-01 rms(broyden)= 0.12586E-01 rms(prec ) = 0.34288E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5284 2.6457 2.1241 1.0471 1.0471 1.1532 1.1532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.45144371 -Hartree energ DENC = -2808.41746684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31482228 PAW double counting = 5762.22393121 -5700.80537065 entropy T*S EENTRO = 0.02414825 eigenvalues EBANDS = -567.82255323 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39589407 eV energy without entropy = -90.42004232 energy(sigma->0) = -90.40394349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.3507389E-02 (-0.5889670E-03) number of electron 49.9999971 magnetization augmentation part 2.0476318 magnetization Broyden mixing: rms(total) = 0.12011E-01 rms(broyden)= 0.12005E-01 rms(prec ) = 0.23659E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5561 2.7187 2.7187 1.1754 1.1754 0.9821 1.0612 1.0612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.45144371 -Hartree energ DENC = -2811.21503088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39934187 PAW double counting = 5761.83118305 -5700.40114265 entropy T*S EENTRO = 0.02402273 eigenvalues EBANDS = -565.12437049 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39940146 eV energy without entropy = -90.42342419 energy(sigma->0) = -90.40740904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 829 total energy-change (2. order) :-0.4102310E-02 (-0.1451006E-03) number of electron 49.9999971 magnetization augmentation part 2.0470980 magnetization Broyden mixing: rms(total) = 0.84074E-02 rms(broyden)= 0.84058E-02 rms(prec ) = 0.14831E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6763 3.5467 2.3308 2.3308 0.9382 1.0853 1.0853 1.0467 1.0467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.45144371 -Hartree energ DENC = -2812.44462553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39207260 PAW double counting = 5741.28554280 -5679.84810323 entropy T*S EENTRO = 0.02396699 eigenvalues EBANDS = -563.89895231 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40350377 eV energy without entropy = -90.42747076 energy(sigma->0) = -90.41149277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.3215092E-02 (-0.1181714E-03) number of electron 49.9999971 magnetization augmentation part 2.0455153 magnetization Broyden mixing: rms(total) = 0.53801E-02 rms(broyden)= 0.53782E-02 rms(prec ) = 0.86109E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7589 4.5111 2.4982 2.4982 1.1594 1.1594 1.1051 0.8882 1.0051 1.0051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.45144371 -Hartree energ DENC = -2813.86989196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43797424 PAW double counting = 5758.02149654 -5696.58587015 entropy T*S EENTRO = 0.02390423 eigenvalues EBANDS = -562.52092667 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40671886 eV energy without entropy = -90.43062309 energy(sigma->0) = -90.41468694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.2315262E-02 (-0.4035108E-04) number of electron 49.9999971 magnetization augmentation part 2.0453346 magnetization Broyden mixing: rms(total) = 0.28897E-02 rms(broyden)= 0.28886E-02 rms(prec ) = 0.48272E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8641 5.6251 2.6793 2.4024 1.7097 1.0384 1.0384 1.1083 1.1083 0.9655 0.9655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.45144371 -Hartree energ DENC = -2814.23351230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43882679 PAW double counting = 5754.86139938 -5693.42691520 entropy T*S EENTRO = 0.02388138 eigenvalues EBANDS = -562.15930909 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40903413 eV energy without entropy = -90.43291551 energy(sigma->0) = -90.41699459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1277751E-02 (-0.3119418E-04) number of electron 49.9999971 magnetization augmentation part 2.0465459 magnetization Broyden mixing: rms(total) = 0.24977E-02 rms(broyden)= 0.24960E-02 rms(prec ) = 0.36288E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8524 5.8298 2.8259 2.5635 1.5509 1.0438 1.0438 1.3028 1.1622 1.1622 0.9858 0.9063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.45144371 -Hartree energ DENC = -2814.09639812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42280713 PAW double counting = 5750.35656357 -5688.91935629 entropy T*S EENTRO = 0.02388480 eigenvalues EBANDS = -562.28440788 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41031188 eV energy without entropy = -90.43419668 energy(sigma->0) = -90.41827348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 722 total energy-change (2. order) :-0.7003158E-03 (-0.1313885E-04) number of electron 49.9999971 magnetization augmentation part 2.0461036 magnetization Broyden mixing: rms(total) = 0.10904E-02 rms(broyden)= 0.10893E-02 rms(prec ) = 0.16065E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8707 6.3026 2.9740 2.2778 2.2778 1.0520 1.0520 1.3783 1.1334 1.1334 1.1417 0.9489 0.7762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.45144371 -Hartree energ DENC = -2814.17972619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42539034 PAW double counting = 5753.74261052 -5692.30683191 entropy T*S EENTRO = 0.02388832 eigenvalues EBANDS = -562.20293819 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41101219 eV energy without entropy = -90.43490051 energy(sigma->0) = -90.41897497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.2388264E-03 (-0.4454807E-05) number of electron 49.9999971 magnetization augmentation part 2.0459644 magnetization Broyden mixing: rms(total) = 0.11455E-02 rms(broyden)= 0.11451E-02 rms(prec ) = 0.15351E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9433 7.0350 3.7071 2.5743 2.1556 1.4869 1.0520 1.0520 1.0905 1.0905 0.9292 0.9292 1.0803 1.0803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.45144371 -Hartree energ DENC = -2814.14128883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42258222 PAW double counting = 5753.44442245 -5692.00857948 entropy T*S EENTRO = 0.02386949 eigenvalues EBANDS = -562.23885178 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41125102 eV energy without entropy = -90.43512051 energy(sigma->0) = -90.41920752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.1066661E-03 (-0.1362182E-05) number of electron 49.9999971 magnetization augmentation part 2.0460245 magnetization Broyden mixing: rms(total) = 0.53076E-03 rms(broyden)= 0.53057E-03 rms(prec ) = 0.74441E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9203 7.1377 3.8526 2.5123 2.2799 1.4150 1.2383 1.2383 1.0667 1.0667 1.1326 1.1326 1.0402 0.9050 0.8659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.45144371 -Hartree energ DENC = -2814.13881523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42254268 PAW double counting = 5753.60278951 -5692.16674351 entropy T*S EENTRO = 0.02386103 eigenvalues EBANDS = -562.24158708 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41135769 eV energy without entropy = -90.43521872 energy(sigma->0) = -90.41931136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 578 total energy-change (2. order) :-0.7022129E-04 (-0.2361963E-05) number of electron 49.9999971 magnetization augmentation part 2.0462040 magnetization Broyden mixing: rms(total) = 0.62035E-03 rms(broyden)= 0.61954E-03 rms(prec ) = 0.80799E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9681 7.3503 4.4269 2.7095 2.5115 1.7676 1.2638 1.2638 1.0744 1.0744 1.1091 1.1091 1.0458 1.0458 0.9289 0.8416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.45144371 -Hartree energ DENC = -2814.11698609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42142163 PAW double counting = 5752.96265735 -5691.52634714 entropy T*S EENTRO = 0.02386090 eigenvalues EBANDS = -562.26262946 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41142791 eV energy without entropy = -90.43528881 energy(sigma->0) = -90.41938154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) :-0.3785371E-04 (-0.8396109E-06) number of electron 49.9999971 magnetization augmentation part 2.0461085 magnetization Broyden mixing: rms(total) = 0.19484E-03 rms(broyden)= 0.19455E-03 rms(prec ) = 0.24596E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9396 7.5670 4.6101 2.7454 2.4315 1.9192 1.1783 1.1783 1.0588 1.0588 1.2408 1.0938 1.0938 1.0486 1.0486 0.8804 0.8804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.45144371 -Hartree energ DENC = -2814.12535710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42212469 PAW double counting = 5753.60383459 -5692.16785692 entropy T*S EENTRO = 0.02386645 eigenvalues EBANDS = -562.25467238 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41146576 eV energy without entropy = -90.43533221 energy(sigma->0) = -90.41942124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.8554337E-05 (-0.3486405E-06) number of electron 49.9999971 magnetization augmentation part 2.0461085 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.45144371 -Hartree energ DENC = -2814.12489389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42214755 PAW double counting = 5753.49128381 -5692.05527770 entropy T*S EENTRO = 0.02386674 eigenvalues EBANDS = -562.25519573 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41147431 eV energy without entropy = -90.43534106 energy(sigma->0) = -90.41942990 -------------------------------------------------------------------------------------------------------- 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 -79.6875 2 -79.6505 3 -79.6210 4 -79.6627 5 -93.1181 6 -93.0710 7 -92.9629 8 -92.7125 9 -39.6363 10 -39.6657 11 -39.5930 12 -39.6261 13 -39.5246 14 -39.5688 15 -39.7623 16 -39.6768 17 -39.6723 18 -44.0224 E-fermi : -5.7736 XC(G=0): -2.6698 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2135 2.00000 2 -24.0040 2.00000 3 -23.6487 2.00000 4 -23.3232 2.00000 5 -14.1309 2.00000 6 -13.3933 2.00000 7 -12.5915 2.00000 8 -11.6251 2.00000 9 -10.4795 2.00000 10 -9.7798 2.00000 11 -9.4580 2.00000 12 -9.1345 2.00000 13 -8.9768 2.00000 14 -8.7364 2.00000 15 -8.3374 2.00000 16 -8.0785 2.00000 17 -7.9042 2.00000 18 -7.6850 2.00000 19 -7.2271 2.00000 20 -6.8184 2.00000 21 -6.6920 2.00000 22 -6.4696 2.00001 23 -6.4115 2.00006 24 -6.0751 2.05467 25 -5.9193 1.93869 26 -0.1271 0.00000 27 0.1738 0.00000 28 0.5957 0.00000 29 0.6600 0.00000 30 0.6864 0.00000 31 1.1014 0.00000 32 1.4907 0.00000 33 1.5654 0.00000 34 1.6489 0.00000 35 1.6914 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2139 2.00000 2 -24.0045 2.00000 3 -23.6492 2.00000 4 -23.3236 2.00000 5 -14.1311 2.00000 6 -13.3935 2.00000 7 -12.5919 2.00000 8 -11.6257 2.00000 9 -10.4785 2.00000 10 -9.7805 2.00000 11 -9.4602 2.00000 12 -9.1336 2.00000 13 -8.9770 2.00000 14 -8.7373 2.00000 15 -8.3381 2.00000 16 -8.0787 2.00000 17 -7.9050 2.00000 18 -7.6852 2.00000 19 -7.2283 2.00000 20 -6.8196 2.00000 21 -6.6932 2.00000 22 -6.4711 2.00001 23 -6.4139 2.00006 24 -6.0681 2.05775 25 -5.9268 1.96155 26 -0.0067 0.00000 27 0.2654 0.00000 28 0.5287 0.00000 29 0.6318 0.00000 30 0.7519 0.00000 31 0.9362 0.00000 32 1.1960 0.00000 33 1.4886 0.00000 34 1.6700 0.00000 35 1.7967 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.317E+02 0.152E+03 0.571E+02 0.325E+02 -.164E+03 -.641E+02 -.884E+00 0.115E+02 0.705E+01 -.673E-04 -.566E-03 -.247E-03 -.216E+02 -.432E+02 0.126E+03 0.728E+01 0.399E+02 -.137E+03 0.143E+02 0.343E+01 0.115E+02 -.298E-03 -.383E-05 -.101E-03 0.446E+02 0.774E+02 -.145E+03 -.385E+02 -.836E+02 0.159E+03 -.605E+01 0.613E+01 -.140E+02 -.333E-03 -.263E-03 0.275E-03 0.540E+01 -.182E+03 -.219E+02 0.213E+02 0.204E+03 0.390E+02 -.267E+02 -.212E+02 -.171E+02 -.141E-03 0.485E-03 -.177E-03 0.939E+02 0.144E+03 0.437E+01 -.963E+02 -.147E+03 -.441E+01 0.237E+01 0.274E+01 0.941E-01 -.342E-03 0.976E-04 0.429E-03 -.156E+03 0.679E+02 0.272E+02 0.159E+03 -.686E+02 -.272E+02 -.379E+01 0.533E+00 0.162E-01 -.110E-03 0.504E-03 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--------------------------------------------------- free energy TOTEN = -90.4114743149 eV energy without entropy= -90.4353410576 energy(sigma->0) = -90.41942990 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.983 0.004 4.220 2 1.234 2.978 0.005 4.217 3 1.235 2.977 0.005 4.217 4 1.245 2.945 0.011 4.201 5 0.669 0.955 0.310 1.934 6 0.670 0.962 0.314 1.945 7 0.674 0.958 0.299 1.932 8 0.688 0.983 0.205 1.877 9 0.152 0.001 0.000 0.153 10 0.151 0.001 0.000 0.152 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.151 0.001 0.000 0.152 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.152 16 0.152 0.001 0.000 0.153 17 0.151 0.001 0.000 0.152 18 0.155 0.006 0.000 0.161 -------------------------------------------------- tot 9.17 15.75 1.15 26.08 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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): 156.303 User time (sec): 155.419 System time (sec): 0.884 Elapsed time (sec): 156.560 Maximum memory used (kb): 889708. Average memory used (kb): N/A Minor page faults: 170565 Major page faults: 0 Voluntary context switches: 3695