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 06:40:13 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 0.226 0.493- 5 1.64 6 1.64 2 0.593 0.457 0.417- 6 1.64 8 1.65 3 0.313 0.349 0.677- 7 1.65 5 1.65 4 0.375 0.570 0.535- 8 1.64 7 1.64 5 0.331 0.219 0.577- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.614 0.297 0.451- 11 1.49 12 1.49 1 1.64 2 1.64 7 0.300 0.513 0.670- 13 1.49 14 1.49 4 1.64 3 1.65 8 0.512 0.597 0.449- 17 1.49 16 1.49 4 1.64 2 1.65 9 0.332 0.097 0.661- 5 1.48 10 0.219 0.217 0.478- 5 1.49 11 0.663 0.230 0.328- 6 1.49 12 0.710 0.285 0.564- 6 1.49 13 0.157 0.553 0.660- 7 1.49 14 0.366 0.568 0.792- 7 1.49 15 0.311 0.908 0.474- 18 0.76 16 0.472 0.655 0.318- 8 1.49 17 0.601 0.687 0.528- 8 1.49 18 0.270 0.846 0.461- 15 0.76 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) 0.471863930 0.225679010 0.493181950 0.592847380 0.456806190 0.416965060 0.313044890 0.348856950 0.676756730 0.375022790 0.569807240 0.534547150 0.330597550 0.218895430 0.576556010 0.613531710 0.297250010 0.451172730 0.300314820 0.513202620 0.669677960 0.511958660 0.596517470 0.448742990 0.331688160 0.096917100 0.661186330 0.219123760 0.216722160 0.477901660 0.663316010 0.230127320 0.328205380 0.710118050 0.285356810 0.564496920 0.157271940 0.552714380 0.659537680 0.365657470 0.568462570 0.791669500 0.311293870 0.908123230 0.474337420 0.471740360 0.654696290 0.317652770 0.600596430 0.686573900 0.527537770 0.270098490 0.845809210 0.460931710 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) 0.47186393 0.22567901 0.49318195 0.59284738 0.45680619 0.41696506 0.31304489 0.34885695 0.67675673 0.37502279 0.56980724 0.53454715 0.33059755 0.21889543 0.57655601 0.61353171 0.29725001 0.45117273 0.30031482 0.51320262 0.66967796 0.51195866 0.59651747 0.44874299 0.33168816 0.09691710 0.66118633 0.21912376 0.21672216 0.47790166 0.66331601 0.23012732 0.32820538 0.71011805 0.28535681 0.56449692 0.15727194 0.55271438 0.65953768 0.36565747 0.56846257 0.79166950 0.31129387 0.90812323 0.47433742 0.47174036 0.65469629 0.31765277 0.60059643 0.68657390 0.52753777 0.27009849 0.84580921 0.46093171 position of ions in cartesian coordinates (Angst): 4.71863930 2.25679010 4.93181950 5.92847380 4.56806190 4.16965060 3.13044890 3.48856950 6.76756730 3.75022790 5.69807240 5.34547150 3.30597550 2.18895430 5.76556010 6.13531710 2.97250010 4.51172730 3.00314820 5.13202620 6.69677960 5.11958660 5.96517470 4.48742990 3.31688160 0.96917100 6.61186330 2.19123760 2.16722160 4.77901660 6.63316010 2.30127320 3.28205380 7.10118050 2.85356810 5.64496920 1.57271940 5.52714380 6.59537680 3.65657470 5.68462570 7.91669500 3.11293870 9.08123230 4.74337420 4.71740360 6.54696290 3.17652770 6.00596430 6.86573900 5.27537770 2.70098490 8.45809210 4.60931710 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1343 Maximum index for augmentation-charges 4062 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3734228E+03 (-0.1427801E+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 = 1065.94488934 -Hartree energ DENC = -2857.95107536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.02812679 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00685879 eigenvalues EBANDS = -267.33079546 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.42282209 eV energy without entropy = 373.41596330 energy(sigma->0) = 373.42053583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3707923E+03 (-0.3591037E+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 = 1065.94488934 -Hartree energ DENC = -2857.95107536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.02812679 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00665860 eigenvalues EBANDS = -638.12289924 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.63051812 eV energy without entropy = 2.62385951 energy(sigma->0) = 2.62829858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9926521E+02 (-0.9896273E+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 = 1065.94488934 -Hartree energ DENC = -2857.95107536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.02812679 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01411450 eigenvalues EBANDS = -737.39556762 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.63469436 eV energy without entropy = -96.64880886 energy(sigma->0) = -96.63939920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4578775E+01 (-0.4566596E+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 = 1065.94488934 -Hartree energ DENC = -2857.95107536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.02812679 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01703784 eigenvalues EBANDS = -741.97726585 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.21346925 eV energy without entropy = -101.23050709 energy(sigma->0) = -101.21914853 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9040455E-01 (-0.9035531E-01) number of electron 49.9999902 magnetization augmentation part 2.7015326 magnetization Broyden mixing: rms(total) = 0.22655E+01 rms(broyden)= 0.22646E+01 rms(prec ) = 0.27688E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.94488934 -Hartree energ DENC = -2857.95107536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.02812679 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01673552 eigenvalues EBANDS = -742.06736808 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.30387380 eV energy without entropy = -101.32060932 energy(sigma->0) = -101.30945231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 714 total energy-change (2. order) : 0.8660940E+01 (-0.3099464E+01) number of electron 49.9999919 magnetization augmentation part 2.1322136 magnetization Broyden mixing: rms(total) = 0.11849E+01 rms(broyden)= 0.11846E+01 rms(prec ) = 0.13168E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1881 1.1881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.94488934 -Hartree energ DENC = -2959.81554469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.86376839 PAW double counting = 3151.26495226 -3089.65529950 entropy T*S EENTRO = 0.01875569 eigenvalues EBANDS = -636.89960679 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.64293410 eV energy without entropy = -92.66168979 energy(sigma->0) = -92.64918600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8555146E+00 (-0.1724547E+00) number of electron 49.9999921 magnetization augmentation part 2.0466311 magnetization Broyden mixing: rms(total) = 0.47915E+00 rms(broyden)= 0.47909E+00 rms(prec ) = 0.58237E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2777 1.1170 1.4384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.94488934 -Hartree energ DENC = -2986.02666477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.03409539 PAW double counting = 4853.90663317 -4792.42025373 entropy T*S EENTRO = 0.01609342 eigenvalues EBANDS = -611.87736352 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.78741952 eV energy without entropy = -91.80351293 energy(sigma->0) = -91.79278399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3733027E+00 (-0.5441855E-01) number of electron 49.9999920 magnetization augmentation part 2.0655280 magnetization Broyden mixing: rms(total) = 0.16129E+00 rms(broyden)= 0.16128E+00 rms(prec ) = 0.21972E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4715 2.1909 1.1117 1.1117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.94488934 -Hartree energ DENC = -3001.52075439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.33571462 PAW double counting = 5622.46236841 -5560.98691791 entropy T*S EENTRO = 0.01421084 eigenvalues EBANDS = -597.29877893 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.41411682 eV energy without entropy = -91.42832766 energy(sigma->0) = -91.41885377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.7979744E-01 (-0.1303374E-01) number of electron 49.9999920 magnetization augmentation part 2.0675875 magnetization Broyden mixing: rms(total) = 0.41783E-01 rms(broyden)= 0.41762E-01 rms(prec ) = 0.83906E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5760 2.4402 1.0968 1.0968 1.6704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.94488934 -Hartree energ DENC = -3017.11619311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33446393 PAW double counting = 5918.06115159 -5856.63879992 entropy T*S EENTRO = 0.01406402 eigenvalues EBANDS = -582.56904644 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33431938 eV energy without entropy = -91.34838340 energy(sigma->0) = -91.33900739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.7860049E-02 (-0.4373592E-02) number of electron 49.9999920 magnetization augmentation part 2.0572239 magnetization Broyden mixing: rms(total) = 0.29785E-01 rms(broyden)= 0.29774E-01 rms(prec ) = 0.52098E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6530 2.4940 2.4940 0.9523 1.1622 1.1622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.94488934 -Hartree energ DENC = -3026.88328298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.72264943 PAW double counting = 5932.14747470 -5870.73979203 entropy T*S EENTRO = 0.01438032 eigenvalues EBANDS = -573.16792931 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32645933 eV energy without entropy = -91.34083965 energy(sigma->0) = -91.33125277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4843122E-02 (-0.1278973E-02) number of electron 49.9999920 magnetization augmentation part 2.0644926 magnetization Broyden mixing: rms(total) = 0.14276E-01 rms(broyden)= 0.14268E-01 rms(prec ) = 0.29121E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6704 2.8350 1.9731 1.9731 0.9422 1.1494 1.1494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.94488934 -Hartree energ DENC = -3028.05066997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.62687216 PAW double counting = 5850.40201075 -5788.94734455 entropy T*S EENTRO = 0.01437628 eigenvalues EBANDS = -571.95658767 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33130245 eV energy without entropy = -91.34567874 energy(sigma->0) = -91.33609455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) :-0.2959556E-02 (-0.2611682E-03) number of electron 49.9999920 magnetization augmentation part 2.0648013 magnetization Broyden mixing: rms(total) = 0.10996E-01 rms(broyden)= 0.10995E-01 rms(prec ) = 0.18919E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7983 3.6554 2.4908 2.1589 1.1610 1.1610 0.9408 1.0198 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.94488934 -Hartree energ DENC = -3030.96446370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.72619757 PAW double counting = 5869.71266759 -5808.25577727 entropy T*S EENTRO = 0.01436817 eigenvalues EBANDS = -569.14729491 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33426201 eV energy without entropy = -91.34863018 energy(sigma->0) = -91.33905140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.3663449E-02 (-0.2236387E-03) number of electron 49.9999920 magnetization augmentation part 2.0613632 magnetization Broyden mixing: rms(total) = 0.49135E-02 rms(broyden)= 0.49080E-02 rms(prec ) = 0.89413E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8327 4.2160 2.4730 2.2514 1.3969 0.9605 1.0654 1.1491 1.1491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.94488934 -Hartree energ DENC = -3032.81016807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75650312 PAW double counting = 5875.42910343 -5813.97593623 entropy T*S EENTRO = 0.01442661 eigenvalues EBANDS = -567.33189487 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33792546 eV energy without entropy = -91.35235207 energy(sigma->0) = -91.34273433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.3100581E-02 (-0.6835238E-04) number of electron 49.9999920 magnetization augmentation part 2.0626240 magnetization Broyden mixing: rms(total) = 0.25275E-02 rms(broyden)= 0.25253E-02 rms(prec ) = 0.47958E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9629 5.7289 2.7267 2.3161 1.7258 1.0878 1.0878 1.0323 1.0323 0.9286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.94488934 -Hartree energ DENC = -3033.05739150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74384808 PAW double counting = 5873.62230674 -5812.16666150 entropy T*S EENTRO = 0.01446952 eigenvalues EBANDS = -567.07763791 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34102604 eV energy without entropy = -91.35549556 energy(sigma->0) = -91.34584921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1342480E-02 (-0.1498107E-04) number of electron 49.9999920 magnetization augmentation part 2.0621370 magnetization Broyden mixing: rms(total) = 0.22477E-02 rms(broyden)= 0.22473E-02 rms(prec ) = 0.35724E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9041 5.9247 2.7338 2.1596 1.9428 1.1312 1.1312 0.9386 0.9386 1.0704 1.0704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.94488934 -Hartree energ DENC = -3033.27843237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74849787 PAW double counting = 5876.19292006 -5814.73964796 entropy T*S EENTRO = 0.01447024 eigenvalues EBANDS = -566.86021689 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34236852 eV energy without entropy = -91.35683876 energy(sigma->0) = -91.34719193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.9952417E-03 (-0.1549933E-04) number of electron 49.9999920 magnetization augmentation part 2.0624970 magnetization Broyden mixing: rms(total) = 0.11483E-02 rms(broyden)= 0.11466E-02 rms(prec ) = 0.20428E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0112 6.8022 3.2247 2.5578 2.0179 1.2797 1.1627 1.1627 0.9289 0.9289 1.0289 1.0289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.94488934 -Hartree energ DENC = -3033.19940515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74077130 PAW double counting = 5872.32732889 -5810.87227054 entropy T*S EENTRO = 0.01444326 eigenvalues EBANDS = -566.93427206 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34336376 eV energy without entropy = -91.35780702 energy(sigma->0) = -91.34817818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) :-0.5342884E-03 (-0.4622447E-05) number of electron 49.9999920 magnetization augmentation part 2.0625323 magnetization Broyden mixing: rms(total) = 0.12403E-02 rms(broyden)= 0.12402E-02 rms(prec ) = 0.16506E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0446 7.1315 3.6204 2.5906 2.1624 1.8469 1.0493 1.0493 1.1430 1.1430 0.9009 0.9489 0.9489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.94488934 -Hartree energ DENC = -3033.21093333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74057359 PAW double counting = 5872.98086167 -5811.52600026 entropy T*S EENTRO = 0.01444805 eigenvalues EBANDS = -566.92288830 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34389805 eV energy without entropy = -91.35834610 energy(sigma->0) = -91.34871407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.2074732E-03 (-0.3429370E-05) number of electron 49.9999920 magnetization augmentation part 2.0624840 magnetization Broyden mixing: rms(total) = 0.57839E-03 rms(broyden)= 0.57781E-03 rms(prec ) = 0.75453E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0937 7.4190 4.2204 2.5892 2.5892 1.8138 1.0706 1.0706 1.1624 1.1624 1.2437 0.9571 0.9601 0.9601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.94488934 -Hartree energ DENC = -3033.18427991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.73963940 PAW double counting = 5872.25377900 -5810.79873767 entropy T*S EENTRO = 0.01446180 eigenvalues EBANDS = -566.94900868 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34410552 eV energy without entropy = -91.35856732 energy(sigma->0) = -91.34892612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 442 total energy-change (2. order) :-0.8804589E-04 (-0.1087206E-05) number of electron 49.9999920 magnetization augmentation part 2.0623811 magnetization Broyden mixing: rms(total) = 0.27542E-03 rms(broyden)= 0.27524E-03 rms(prec ) = 0.36265E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0807 7.7422 4.4889 2.6648 2.5385 1.7705 1.7705 1.0543 1.0543 1.1546 1.1546 0.9579 0.9579 0.9106 0.9106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.94488934 -Hartree energ DENC = -3033.18364091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.73986737 PAW double counting = 5872.57726329 -5811.12248259 entropy T*S EENTRO = 0.01446081 eigenvalues EBANDS = -566.94970207 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34419357 eV energy without entropy = -91.35865438 energy(sigma->0) = -91.34901384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.1908385E-04 (-0.3080342E-06) number of electron 49.9999920 magnetization augmentation part 2.0623129 magnetization Broyden mixing: rms(total) = 0.22099E-03 rms(broyden)= 0.22090E-03 rms(prec ) = 0.28712E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0561 7.8084 4.7064 2.6723 2.5873 1.8845 1.6930 1.0768 1.0768 1.1586 1.1586 1.0979 1.0979 0.9241 0.9495 0.9495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.94488934 -Hartree energ DENC = -3033.19425132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74049341 PAW double counting = 5872.99680148 -5811.54214804 entropy T*S EENTRO = 0.01445943 eigenvalues EBANDS = -566.93960814 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34421265 eV energy without entropy = -91.35867208 energy(sigma->0) = -91.34903246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 406 total energy-change (2. order) :-0.1179144E-04 (-0.1573344E-06) number of electron 49.9999920 magnetization augmentation part 2.0623162 magnetization Broyden mixing: rms(total) = 0.95069E-04 rms(broyden)= 0.95022E-04 rms(prec ) = 0.12996E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1095 7.9551 5.0643 3.1083 2.6919 2.2769 1.7093 1.7093 1.0682 1.0682 1.1673 1.1673 1.0697 0.9263 0.9263 0.9217 0.9217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.94488934 -Hartree energ DENC = -3033.19024924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74035091 PAW double counting = 5872.80025307 -5811.34552788 entropy T*S EENTRO = 0.01445674 eigenvalues EBANDS = -566.94354858 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34422444 eV energy without entropy = -91.35868119 energy(sigma->0) = -91.34904336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 445 total energy-change (2. order) :-0.3930606E-05 (-0.1233109E-06) number of electron 49.9999920 magnetization augmentation part 2.0623162 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.94488934 -Hartree energ DENC = -3033.18767946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74020306 PAW double counting = 5872.63727851 -5811.18248620 entropy T*S EENTRO = 0.01445609 eigenvalues EBANDS = -566.94604090 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34422837 eV energy without entropy = -91.35868446 energy(sigma->0) = -91.34904707 -------------------------------------------------------------------------------------------------------- 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 -79.7306 2 -79.6936 3 -79.7081 4 -79.7824 5 -93.1615 6 -93.1591 7 -93.2001 8 -93.1510 9 -39.7066 10 -39.6596 11 -39.6667 12 -39.6236 13 -39.7250 14 -39.7302 15 -40.4050 16 -39.6308 17 -39.6719 18 -40.4025 E-fermi : -5.6974 XC(G=0): -2.6054 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3238 2.00000 2 -23.8155 2.00000 3 -23.7749 2.00000 4 -23.2529 2.00000 5 -14.3100 2.00000 6 -13.1704 2.00000 7 -12.9999 2.00000 8 -11.1050 2.00000 9 -10.2569 2.00000 10 -9.6017 2.00000 11 -9.3454 2.00000 12 -9.1921 2.00000 13 -9.1291 2.00000 14 -9.0660 2.00000 15 -8.7813 2.00000 16 -8.5974 2.00000 17 -8.1503 2.00000 18 -7.6363 2.00000 19 -7.5716 2.00000 20 -7.2444 2.00000 21 -7.0373 2.00000 22 -6.8906 2.00000 23 -6.1902 2.00271 24 -6.1547 2.00570 25 -5.8609 1.98871 26 0.1595 0.00000 27 0.3997 0.00000 28 0.5222 0.00000 29 0.5517 0.00000 30 0.7216 0.00000 31 1.2952 0.00000 32 1.3788 0.00000 33 1.5006 0.00000 34 1.6014 0.00000 35 1.6750 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3242 2.00000 2 -23.8159 2.00000 3 -23.7754 2.00000 4 -23.2534 2.00000 5 -14.3102 2.00000 6 -13.1708 2.00000 7 -13.0001 2.00000 8 -11.1056 2.00000 9 -10.2552 2.00000 10 -9.6037 2.00000 11 -9.3450 2.00000 12 -9.1938 2.00000 13 -9.1298 2.00000 14 -9.0662 2.00000 15 -8.7815 2.00000 16 -8.5977 2.00000 17 -8.1512 2.00000 18 -7.6378 2.00000 19 -7.5720 2.00000 20 -7.2450 2.00000 21 -7.0378 2.00000 22 -6.8915 2.00000 23 -6.1909 2.00267 24 -6.1538 2.00580 25 -5.8663 2.00112 26 0.2851 0.00000 27 0.3589 0.00000 28 0.4996 0.00000 29 0.7052 0.00000 30 0.7171 0.00000 31 0.9930 0.00000 32 1.3532 0.00000 33 1.5827 0.00000 34 1.6492 0.00000 35 1.6909 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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--------------------------------------------------- free energy TOTEN = -91.3442283747 eV energy without entropy= -91.3586844601 energy(sigma->0) = -91.34904707 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.980 0.004 4.217 2 1.235 2.974 0.005 4.214 3 1.238 2.965 0.005 4.208 4 1.235 2.978 0.005 4.218 5 0.672 0.954 0.304 1.930 6 0.670 0.952 0.306 1.928 7 0.673 0.953 0.302 1.928 8 0.672 0.955 0.308 1.935 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.152 15 0.156 0.001 0.000 0.157 16 0.152 0.001 0.000 0.152 17 0.152 0.001 0.000 0.153 18 0.155 0.001 0.000 0.156 -------------------------------------------------- tot 9.16 15.72 1.24 26.11 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.274 User time (sec): 157.578 System time (sec): 0.696 Elapsed time (sec): 158.427 Maximum memory used (kb): 891960. Average memory used (kb): N/A Minor page faults: 124629 Major page faults: 0 Voluntary context switches: 2561