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 03:57:06 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 0.472 0.231 0.485- 5 1.64 6 1.65 2 0.569 0.473 0.443- 6 1.62 8 1.62 3 0.305 0.354 0.662- 5 1.64 7 1.65 4 0.332 0.573 0.509- 7 1.67 8 1.71 5 0.332 0.222 0.568- 10 1.48 9 1.49 3 1.64 1 1.64 6 0.609 0.316 0.452- 11 1.50 12 1.50 2 1.62 1 1.65 7 0.283 0.517 0.658- 14 1.48 13 1.49 3 1.65 4 1.67 8 0.486 0.612 0.446- 17 1.49 16 1.49 2 1.62 4 1.71 9 0.336 0.106 0.661- 5 1.49 10 0.225 0.209 0.466- 5 1.48 11 0.663 0.281 0.316- 6 1.50 12 0.708 0.298 0.564- 6 1.50 13 0.141 0.540 0.699- 7 1.49 14 0.373 0.585 0.755- 7 1.48 15 0.394 0.819 0.512- 18 0.77 16 0.471 0.657 0.304- 8 1.49 17 0.579 0.701 0.520- 8 1.49 18 0.330 0.778 0.511- 15 0.77 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) 0.472445790 0.230727730 0.484611470 0.569205870 0.472640050 0.442710030 0.304964680 0.354073540 0.661897490 0.332123330 0.572905280 0.509206030 0.331658200 0.222126190 0.568346630 0.609217430 0.316369410 0.451525740 0.283009270 0.517361900 0.658414800 0.486186920 0.612031670 0.445680100 0.336374960 0.105791740 0.660764990 0.225394080 0.209304920 0.465918680 0.662976150 0.281020590 0.316437910 0.707702730 0.298358160 0.563824440 0.140853330 0.540048550 0.698741590 0.373444710 0.585239230 0.754613270 0.394431200 0.818646130 0.512444940 0.471424750 0.657077950 0.304384580 0.578931530 0.701031700 0.520487200 0.329741030 0.777763110 0.511048130 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) 0.47244579 0.23072773 0.48461147 0.56920587 0.47264005 0.44271003 0.30496468 0.35407354 0.66189749 0.33212333 0.57290528 0.50920603 0.33165820 0.22212619 0.56834663 0.60921743 0.31636941 0.45152574 0.28300927 0.51736190 0.65841480 0.48618692 0.61203167 0.44568010 0.33637496 0.10579174 0.66076499 0.22539408 0.20930492 0.46591868 0.66297615 0.28102059 0.31643791 0.70770273 0.29835816 0.56382444 0.14085333 0.54004855 0.69874159 0.37344471 0.58523923 0.75461327 0.39443120 0.81864613 0.51244494 0.47142475 0.65707795 0.30438458 0.57893153 0.70103170 0.52048720 0.32974103 0.77776311 0.51104813 position of ions in cartesian coordinates (Angst): 4.72445790 2.30727730 4.84611470 5.69205870 4.72640050 4.42710030 3.04964680 3.54073540 6.61897490 3.32123330 5.72905280 5.09206030 3.31658200 2.22126190 5.68346630 6.09217430 3.16369410 4.51525740 2.83009270 5.17361900 6.58414800 4.86186920 6.12031670 4.45680100 3.36374960 1.05791740 6.60764990 2.25394080 2.09304920 4.65918680 6.62976150 2.81020590 3.16437910 7.07702730 2.98358160 5.63824440 1.40853330 5.40048550 6.98741590 3.73444710 5.85239230 7.54613270 3.94431200 8.18646130 5.12444940 4.71424750 6.57077950 3.04384580 5.78931530 7.01031700 5.20487200 3.29741030 7.77763110 5.11048130 -------------------------------------------------------------------------------------------------------- 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 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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 1350 Maximum index for augmentation-charges 4059 (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 : 640 total energy-change (2. order) : 0.3710801E+03 (-0.1434267E+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 = 1142.72648349 -Hartree energ DENC = -2934.08020965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.41771031 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.02071266 eigenvalues EBANDS = -270.68795471 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 371.08013478 eV energy without entropy = 371.10084743 energy(sigma->0) = 371.08703900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3674655E+03 (-0.3557971E+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 = 1142.72648349 -Hartree energ DENC = -2934.08020965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.41771031 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00459071 eigenvalues EBANDS = -638.17877682 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.61461603 eV energy without entropy = 3.61002532 energy(sigma->0) = 3.61308579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) :-0.9967939E+02 (-0.9934918E+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 = 1142.72648349 -Hartree energ DENC = -2934.08020965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.41771031 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01565864 eigenvalues EBANDS = -737.86923029 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.06476950 eV energy without entropy = -96.08042815 energy(sigma->0) = -96.06998905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4465814E+01 (-0.4453386E+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 = 1142.72648349 -Hartree energ DENC = -2934.08020965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.41771031 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02124465 eigenvalues EBANDS = -742.34063076 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.53058397 eV energy without entropy = -100.55182862 energy(sigma->0) = -100.53766552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8722534E-01 (-0.8717889E-01) number of electron 50.0000002 magnetization augmentation part 2.6991098 magnetization Broyden mixing: rms(total) = 0.22612E+01 rms(broyden)= 0.22603E+01 rms(prec ) = 0.27640E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1142.72648349 -Hartree energ DENC = -2934.08020965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.41771031 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02094846 eigenvalues EBANDS = -742.42755992 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.61780931 eV energy without entropy = -100.63875778 energy(sigma->0) = -100.62479213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 711 total energy-change (2. order) : 0.8610438E+01 (-0.3086544E+01) number of electron 50.0000003 magnetization augmentation part 2.1335035 magnetization Broyden mixing: rms(total) = 0.11841E+01 rms(broyden)= 0.11837E+01 rms(prec ) = 0.13150E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1870 1.1870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1142.72648349 -Hartree energ DENC = -3036.39458058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.14902603 PAW double counting = 3142.06469863 -3080.44623233 entropy T*S EENTRO = 0.02122748 eigenvalues EBANDS = -636.76314539 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.00737148 eV energy without entropy = -92.02859896 energy(sigma->0) = -92.01444731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8249290E+00 (-0.1736031E+00) number of electron 50.0000003 magnetization augmentation part 2.0429293 magnetization Broyden mixing: rms(total) = 0.48124E+00 rms(broyden)= 0.48117E+00 rms(prec ) = 0.58676E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2643 1.1210 1.4077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1142.72648349 -Hartree energ DENC = -3063.36019921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.26821806 PAW double counting = 4840.23160252 -4778.73991261 entropy T*S EENTRO = 0.01810693 eigenvalues EBANDS = -610.96189290 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.18244252 eV energy without entropy = -91.20054945 energy(sigma->0) = -91.18847816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3781706E+00 (-0.5323021E-01) number of electron 50.0000003 magnetization augmentation part 2.0638233 magnetization Broyden mixing: rms(total) = 0.17023E+00 rms(broyden)= 0.17021E+00 rms(prec ) = 0.23201E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4689 2.1879 1.1095 1.1095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1142.72648349 -Hartree energ DENC = -3078.94367073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.50153282 PAW double counting = 5567.90512647 -5506.41586902 entropy T*S EENTRO = 0.01563605 eigenvalues EBANDS = -596.22866217 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.80427189 eV energy without entropy = -90.81990794 energy(sigma->0) = -90.80948391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9274392E-01 (-0.1346311E-01) number of electron 50.0000002 magnetization augmentation part 2.0650662 magnetization Broyden mixing: rms(total) = 0.42574E-01 rms(broyden)= 0.42551E-01 rms(prec ) = 0.87681E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5144 2.3663 1.0876 1.0876 1.5161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1142.72648349 -Hartree energ DENC = -3095.57121996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52663692 PAW double counting = 5871.32793089 -5809.89425803 entropy T*S EENTRO = 0.01492371 eigenvalues EBANDS = -580.47717618 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.71152797 eV energy without entropy = -90.72645168 energy(sigma->0) = -90.71650254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) : 0.1027553E-01 (-0.3367269E-02) number of electron 50.0000002 magnetization augmentation part 2.0571894 magnetization Broyden mixing: rms(total) = 0.27699E-01 rms(broyden)= 0.27690E-01 rms(prec ) = 0.54641E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6475 2.4996 2.4996 0.9484 1.1448 1.1448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1142.72648349 -Hartree energ DENC = -3104.30060337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86402166 PAW double counting = 5881.80290354 -5820.37914267 entropy T*S EENTRO = 0.01509565 eigenvalues EBANDS = -572.06516193 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.70125244 eV energy without entropy = -90.71634809 energy(sigma->0) = -90.70628432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 602 total energy-change (2. order) :-0.3667176E-02 (-0.8535729E-03) number of electron 50.0000002 magnetization augmentation part 2.0617576 magnetization Broyden mixing: rms(total) = 0.13926E-01 rms(broyden)= 0.13919E-01 rms(prec ) = 0.30330E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5826 2.6444 2.1442 1.3820 0.9842 1.1705 1.1705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1142.72648349 -Hartree energ DENC = -3107.49017165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85507533 PAW double counting = 5806.13063744 -5744.66715583 entropy T*S EENTRO = 0.01511783 eigenvalues EBANDS = -568.91005743 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.70491962 eV energy without entropy = -90.72003745 energy(sigma->0) = -90.70995890 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.2790875E-02 (-0.1982374E-03) number of electron 50.0000002 magnetization augmentation part 2.0602216 magnetization Broyden mixing: rms(total) = 0.82073E-02 rms(broyden)= 0.82061E-02 rms(prec ) = 0.19669E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7388 3.4704 2.4592 2.0554 1.1240 1.1240 0.9692 0.9692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1142.72648349 -Hartree energ DENC = -3109.97160260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93894029 PAW double counting = 5823.56349344 -5762.10022141 entropy T*S EENTRO = 0.01495798 eigenvalues EBANDS = -566.51491288 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.70771049 eV energy without entropy = -90.72266847 energy(sigma->0) = -90.71269649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) :-0.4086406E-02 (-0.1795846E-03) number of electron 50.0000002 magnetization augmentation part 2.0613032 magnetization Broyden mixing: rms(total) = 0.71524E-02 rms(broyden)= 0.71505E-02 rms(prec ) = 0.12027E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7228 3.5998 2.5468 2.0434 0.9244 1.1169 1.1169 1.2172 1.2172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1142.72648349 -Hartree energ DENC = -3111.70142383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94058264 PAW double counting = 5813.18859842 -5751.71444061 entropy T*S EENTRO = 0.01490172 eigenvalues EBANDS = -564.80164992 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.71179690 eV energy without entropy = -90.72669862 energy(sigma->0) = -90.71676414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 741 total energy-change (2. order) :-0.3728645E-02 (-0.1695051E-03) number of electron 50.0000002 magnetization augmentation part 2.0598347 magnetization Broyden mixing: rms(total) = 0.56780E-02 rms(broyden)= 0.56739E-02 rms(prec ) = 0.86555E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8242 5.0689 2.6568 2.2079 1.2837 1.1251 1.1251 0.9085 1.0211 1.0211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1142.72648349 -Hartree energ DENC = -3112.48399937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95251700 PAW double counting = 5819.61697188 -5758.14770810 entropy T*S EENTRO = 0.01514040 eigenvalues EBANDS = -564.03008204 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.71552554 eV energy without entropy = -90.73066595 energy(sigma->0) = -90.72057235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.1354979E-02 (-0.3705052E-04) number of electron 50.0000002 magnetization augmentation part 2.0595351 magnetization Broyden mixing: rms(total) = 0.45158E-02 rms(broyden)= 0.45152E-02 rms(prec ) = 0.63792E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8663 5.6788 2.7418 2.3993 1.6909 1.0991 1.0991 0.9726 0.9726 1.0047 1.0047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1142.72648349 -Hartree energ DENC = -3112.74676110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95599363 PAW double counting = 5822.76055325 -5761.29162605 entropy T*S EENTRO = 0.01507704 eigenvalues EBANDS = -563.77175198 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.71688052 eV energy without entropy = -90.73195756 energy(sigma->0) = -90.72190620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 719 total energy-change (2. order) :-0.1507406E-02 (-0.5180665E-04) number of electron 50.0000002 magnetization augmentation part 2.0597869 magnetization Broyden mixing: rms(total) = 0.21861E-02 rms(broyden)= 0.21830E-02 rms(prec ) = 0.32394E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9631 6.7258 3.0484 2.5432 2.0260 1.1454 1.1454 1.0384 1.0384 0.9023 0.9905 0.9905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1142.72648349 -Hartree energ DENC = -3112.82427423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95385231 PAW double counting = 5822.52640693 -5761.05750804 entropy T*S EENTRO = 0.01498981 eigenvalues EBANDS = -563.69348939 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.71838793 eV energy without entropy = -90.73337774 energy(sigma->0) = -90.72338453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.7490483E-03 (-0.1201224E-04) number of electron 50.0000002 magnetization augmentation part 2.0602996 magnetization Broyden mixing: rms(total) = 0.14711E-02 rms(broyden)= 0.14704E-02 rms(prec ) = 0.19921E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9943 7.1383 3.4519 2.5357 2.1477 1.4853 1.1410 1.1410 1.0327 1.0327 0.9107 0.9573 0.9573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1142.72648349 -Hartree energ DENC = -3112.69656073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94524164 PAW double counting = 5820.01291181 -5758.54287493 entropy T*S EENTRO = 0.01500609 eigenvalues EBANDS = -563.81449553 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.71913698 eV energy without entropy = -90.73414306 energy(sigma->0) = -90.72413901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 591 total energy-change (2. order) :-0.3374520E-03 (-0.3694774E-05) number of electron 50.0000002 magnetization augmentation part 2.0604308 magnetization Broyden mixing: rms(total) = 0.10852E-02 rms(broyden)= 0.10850E-02 rms(prec ) = 0.14066E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0433 7.4008 4.1329 2.6343 2.4035 1.8229 0.9956 0.9956 1.1366 1.1366 1.0269 1.0269 0.9255 0.9255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1142.72648349 -Hartree energ DENC = -3112.65495757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94307671 PAW double counting = 5819.80182868 -5758.33126109 entropy T*S EENTRO = 0.01501413 eigenvalues EBANDS = -563.85480998 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.71947443 eV energy without entropy = -90.73448856 energy(sigma->0) = -90.72447914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1280239E-03 (-0.2488422E-05) number of electron 50.0000002 magnetization augmentation part 2.0602680 magnetization Broyden mixing: rms(total) = 0.37365E-03 rms(broyden)= 0.37297E-03 rms(prec ) = 0.50730E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0246 7.5964 4.1840 2.5334 2.5334 1.8439 0.9939 0.9939 1.2403 1.2403 1.1168 1.1168 1.0984 0.9568 0.8961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1142.72648349 -Hartree energ DENC = -3112.65787516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94366830 PAW double counting = 5820.46435772 -5758.99417214 entropy T*S EENTRO = 0.01503464 eigenvalues EBANDS = -563.85225050 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.71960245 eV energy without entropy = -90.73463709 energy(sigma->0) = -90.72461400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.4245393E-04 (-0.8495266E-06) number of electron 50.0000002 magnetization augmentation part 2.0602192 magnetization Broyden mixing: rms(total) = 0.39019E-03 rms(broyden)= 0.39000E-03 rms(prec ) = 0.49793E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0393 7.8276 4.6340 2.7144 2.7144 1.9551 1.6159 1.0103 1.0103 1.0962 1.0962 1.1027 1.1027 0.9399 0.8848 0.8848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1142.72648349 -Hartree energ DENC = -3112.66555732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94422268 PAW double counting = 5820.77751434 -5759.30751477 entropy T*S EENTRO = 0.01502825 eigenvalues EBANDS = -563.84497277 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.71964491 eV energy without entropy = -90.73467315 energy(sigma->0) = -90.72465432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 437 total energy-change (2. order) :-0.1558797E-04 (-0.2966676E-06) number of electron 50.0000002 magnetization augmentation part 2.0601675 magnetization Broyden mixing: rms(total) = 0.36123E-03 rms(broyden)= 0.36118E-03 rms(prec ) = 0.44988E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9565 7.8589 4.6634 2.7891 2.6119 1.9036 1.6347 1.0374 1.0374 1.1332 1.1332 0.9337 0.9337 0.8983 0.8983 0.9182 0.9182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1142.72648349 -Hartree energ DENC = -3112.67261096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94464769 PAW double counting = 5820.87770242 -5759.40782118 entropy T*S EENTRO = 0.01502534 eigenvalues EBANDS = -563.83823850 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.71966050 eV energy without entropy = -90.73468584 energy(sigma->0) = -90.72466894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.1244620E-05 (-0.7637396E-07) number of electron 50.0000002 magnetization augmentation part 2.0601675 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1142.72648349 -Hartree energ DENC = -3112.67201076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94459859 PAW double counting = 5820.85553317 -5759.38563239 entropy T*S EENTRO = 0.01502536 eigenvalues EBANDS = -563.83881039 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.71966174 eV energy without entropy = -90.73468710 energy(sigma->0) = -90.72467019 -------------------------------------------------------------------------------------------------------- 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 -79.5797 2 -79.5943 3 -79.6563 4 -79.5638 5 -93.0285 6 -93.0780 7 -93.2109 8 -93.2635 9 -39.5845 10 -39.5587 11 -39.6218 12 -39.5871 13 -39.8923 14 -39.6545 15 -40.6641 16 -39.7346 17 -39.7882 18 -40.8289 E-fermi : -5.6519 XC(G=0): -2.5654 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2456 2.00000 2 -23.7579 2.00000 3 -23.6009 2.00000 4 -23.0934 2.00000 5 -14.2464 2.00000 6 -13.1617 2.00000 7 -12.8154 2.00000 8 -11.0570 2.00000 9 -10.6896 2.00000 10 -9.7044 2.00000 11 -9.5431 2.00000 12 -9.2896 2.00000 13 -9.1519 2.00000 14 -8.8168 2.00000 15 -8.6314 2.00000 16 -8.3851 2.00000 17 -8.1744 2.00000 18 -7.4557 2.00000 19 -7.4075 2.00000 20 -7.0966 2.00000 21 -7.0291 2.00000 22 -6.4505 2.00000 23 -6.2102 2.00057 24 -6.0788 2.01010 25 -5.8104 1.97624 26 0.1348 0.00000 27 0.1911 0.00000 28 0.3949 0.00000 29 0.6675 0.00000 30 0.8392 0.00000 31 1.3462 0.00000 32 1.4312 0.00000 33 1.4865 0.00000 34 1.5616 0.00000 35 1.5882 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2459 2.00000 2 -23.7584 2.00000 3 -23.6014 2.00000 4 -23.0939 2.00000 5 -14.2466 2.00000 6 -13.1620 2.00000 7 -12.8158 2.00000 8 -11.0575 2.00000 9 -10.6896 2.00000 10 -9.7026 2.00000 11 -9.5444 2.00000 12 -9.2929 2.00000 13 -9.1523 2.00000 14 -8.8170 2.00000 15 -8.6306 2.00000 16 -8.3859 2.00000 17 -8.1745 2.00000 18 -7.4565 2.00000 19 -7.4091 2.00000 20 -7.0970 2.00000 21 -7.0306 2.00000 22 -6.4518 2.00000 23 -6.2103 2.00057 24 -6.0780 2.01025 25 -5.8150 1.98781 26 0.1668 0.00000 27 0.3339 0.00000 28 0.4017 0.00000 29 0.6794 0.00000 30 0.7784 0.00000 31 1.1433 0.00000 32 1.4286 0.00000 33 1.4719 0.00000 34 1.5566 0.00000 35 1.7080 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-205.02941 -0.05360 -0.01558 -0.53850 Local -1869.57194 -3534.24493 -577.23511 143.45513 143.34519 1076.90615 n-local 14.56698 13.69892 15.38773 0.55787 -0.11310 -0.12322 augment 7.36055 7.10880 8.05142 -0.02023 0.03431 0.68833 Kinetic 742.16275 735.72100 763.98257 -2.06220 1.41464 20.14935 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -5.4432863 1.5956515 -4.4666796 -2.1572896 0.6748300 1.6767663 in kB -8.7211099 2.5565166 -7.1564129 -3.4563604 1.0811973 2.6864769 external PRESSURE = -4.4403354 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 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3.32123 5.72905 5.09206 0.553121 0.032422 -0.057235 3.31658 2.22126 5.68347 0.061180 -0.182479 -0.077646 6.09217 3.16369 4.51526 -0.089958 -0.297755 0.076147 2.83009 5.17362 6.58415 0.492475 -0.204486 -0.191530 4.86187 6.12032 4.45680 -0.724701 -0.525026 0.023829 3.36375 1.05792 6.60765 0.010815 -0.017791 -0.028212 2.25394 2.09305 4.65919 -0.176274 -0.025718 -0.010885 6.62976 2.81021 3.16438 -0.031032 -0.235064 0.241276 7.07703 2.98358 5.63824 -0.106024 -0.060229 -0.259144 1.40853 5.40049 6.98742 0.078368 0.183785 -0.438540 3.73445 5.85239 7.54613 0.032079 -0.083558 0.243350 3.94431 8.18646 5.12445 -0.419450 0.334628 0.014276 4.71425 6.57078 3.04385 -0.267475 0.121673 0.188461 5.78932 7.01032 5.20487 -0.356956 0.156414 0.241696 3.29741 7.77763 5.11048 0.299747 0.640033 -0.052170 ----------------------------------------------------------------------------------- total drift: 0.004071 -0.046809 -0.013118 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.7196617396 eV energy without entropy= -90.7346871002 energy(sigma->0) = -90.72467019 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.976 0.005 4.216 2 1.232 3.006 0.004 4.242 3 1.237 2.973 0.005 4.215 4 1.241 2.937 0.005 4.183 5 0.672 0.960 0.311 1.943 6 0.670 0.957 0.316 1.943 7 0.672 0.949 0.294 1.915 8 0.672 0.932 0.291 1.895 9 0.152 0.001 0.000 0.153 10 0.153 0.001 0.000 0.154 11 0.151 0.001 0.000 0.152 12 0.150 0.001 0.000 0.151 13 0.150 0.001 0.000 0.151 14 0.153 0.001 0.000 0.154 15 0.158 0.001 0.000 0.159 16 0.151 0.001 0.000 0.152 17 0.152 0.001 0.000 0.153 18 0.153 0.001 0.000 0.155 -------------------------------------------------- tot 9.16 15.70 1.23 26.08 total amount of memory used by VASP MPI-rank0 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 160.359 User time (sec): 159.503 System time (sec): 0.856 Elapsed time (sec): 160.796 Maximum memory used (kb): 893072. Average memory used (kb): N/A Minor page faults: 179237 Major page faults: 0 Voluntary context switches: 4498