vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 00:29:19 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 0.471 0.221 0.489- 6 1.64 5 1.65 2 0.554 0.464 0.403- 6 1.63 8 1.64 3 0.328 0.353 0.679- 7 1.65 5 1.65 4 0.369 0.587 0.547- 7 1.65 8 1.66 5 0.331 0.224 0.577- 9 1.49 10 1.49 1 1.65 3 1.65 6 0.600 0.313 0.445- 11 1.48 12 1.49 2 1.63 1 1.64 7 0.299 0.516 0.678- 14 1.49 13 1.49 4 1.65 3 1.65 8 0.504 0.611 0.454- 16 1.48 17 1.49 2 1.64 4 1.66 9 0.327 0.101 0.661- 5 1.49 10 0.216 0.232 0.482- 5 1.49 11 0.661 0.256 0.322- 6 1.48 12 0.693 0.322 0.560- 6 1.49 13 0.152 0.541 0.669- 7 1.49 14 0.355 0.569 0.805- 7 1.49 15 0.352 0.819 0.426- 18 0.74 16 0.482 0.683 0.326- 8 1.48 17 0.606 0.682 0.537- 8 1.49 18 0.310 0.778 0.471- 15 0.74 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) 0.470630920 0.221036400 0.489121820 0.554453530 0.463875030 0.402893980 0.327556200 0.353478440 0.679479410 0.369434810 0.587079920 0.547450940 0.331398100 0.223664570 0.577255960 0.599628390 0.312800620 0.444656800 0.298791730 0.515853750 0.678121650 0.504076930 0.611181490 0.453568990 0.326653470 0.100848940 0.660937550 0.216436770 0.231534200 0.482154620 0.660516620 0.256405560 0.321746160 0.693215060 0.321794790 0.560458550 0.152174850 0.540647390 0.668659570 0.354962560 0.569333490 0.805082940 0.351809640 0.819458660 0.425880960 0.482465660 0.683050520 0.325748760 0.605782710 0.682300800 0.536596150 0.310098180 0.778173370 0.471243150 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) 0.47063092 0.22103640 0.48912182 0.55445353 0.46387503 0.40289398 0.32755620 0.35347844 0.67947941 0.36943481 0.58707992 0.54745094 0.33139810 0.22366457 0.57725596 0.59962839 0.31280062 0.44465680 0.29879173 0.51585375 0.67812165 0.50407693 0.61118149 0.45356899 0.32665347 0.10084894 0.66093755 0.21643677 0.23153420 0.48215462 0.66051662 0.25640556 0.32174616 0.69321506 0.32179479 0.56045855 0.15217485 0.54064739 0.66865957 0.35496256 0.56933349 0.80508294 0.35180964 0.81945866 0.42588096 0.48246566 0.68305052 0.32574876 0.60578271 0.68230080 0.53659615 0.31009818 0.77817337 0.47124315 position of ions in cartesian coordinates (Angst): 4.70630920 2.21036400 4.89121820 5.54453530 4.63875030 4.02893980 3.27556200 3.53478440 6.79479410 3.69434810 5.87079920 5.47450940 3.31398100 2.23664570 5.77255960 5.99628390 3.12800620 4.44656800 2.98791730 5.15853750 6.78121650 5.04076930 6.11181490 4.53568990 3.26653470 1.00848940 6.60937550 2.16436770 2.31534200 4.82154620 6.60516620 2.56405560 3.21746160 6.93215060 3.21794790 5.60458550 1.52174850 5.40647390 6.68659570 3.54962560 5.69333490 8.05082940 3.51809640 8.19458660 4.25880960 4.82465660 6.83050520 3.25748760 6.05782710 6.82300800 5.36596150 3.10098180 7.78173370 4.71243150 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1345 Maximum index for augmentation-charges 4064 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3768218E+03 (-0.1427696E+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 = 1109.84969249 -Hartree energ DENC = -2900.68190775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.32675532 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00266943 eigenvalues EBANDS = -265.39486853 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 376.82182009 eV energy without entropy = 376.82448952 energy(sigma->0) = 376.82270990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3733390E+03 (-0.3612490E+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 = 1109.84969249 -Hartree energ DENC = -2900.68190775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.32675532 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00655040 eigenvalues EBANDS = -638.74311256 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.48279589 eV energy without entropy = 3.47624549 energy(sigma->0) = 3.48061242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9993767E+02 (-0.9960983E+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 = 1109.84969249 -Hartree energ DENC = -2900.68190775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.32675532 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01527346 eigenvalues EBANDS = -738.68951039 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.45487888 eV energy without entropy = -96.47015234 energy(sigma->0) = -96.45997003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4433563E+01 (-0.4423046E+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 = 1109.84969249 -Hartree energ DENC = -2900.68190775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.32675532 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02085833 eigenvalues EBANDS = -743.12865855 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.88844217 eV energy without entropy = -100.90930050 energy(sigma->0) = -100.89539495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8815287E-01 (-0.8811411E-01) number of electron 50.0000102 magnetization augmentation part 2.6967949 magnetization Broyden mixing: rms(total) = 0.22651E+01 rms(broyden)= 0.22642E+01 rms(prec ) = 0.27678E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1109.84969249 -Hartree energ DENC = -2900.68190775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.32675532 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02044549 eigenvalues EBANDS = -743.21639857 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.97659504 eV energy without entropy = -100.99704052 energy(sigma->0) = -100.98341020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) : 0.8611972E+01 (-0.3072087E+01) number of electron 50.0000088 magnetization augmentation part 2.1289750 magnetization Broyden mixing: rms(total) = 0.11870E+01 rms(broyden)= 0.11867E+01 rms(prec ) = 0.13198E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1904 1.1904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1109.84969249 -Hartree energ DENC = -3002.49740023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.09876786 PAW double counting = 3148.49289390 -3086.87466712 entropy T*S EENTRO = 0.01997930 eigenvalues EBANDS = -638.08904047 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.36462306 eV energy without entropy = -92.38460236 energy(sigma->0) = -92.37128282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8684904E+00 (-0.1669125E+00) number of electron 50.0000086 magnetization augmentation part 2.0422488 magnetization Broyden mixing: rms(total) = 0.48163E+00 rms(broyden)= 0.48157E+00 rms(prec ) = 0.58673E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2769 1.1119 1.4419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1109.84969249 -Hartree energ DENC = -3029.09726198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.25293109 PAW double counting = 4853.85836808 -4792.36191900 entropy T*S EENTRO = 0.01726474 eigenvalues EBANDS = -612.65035927 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.49613265 eV energy without entropy = -91.51339740 energy(sigma->0) = -91.50188757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3829166E+00 (-0.5717794E-01) number of electron 50.0000086 magnetization augmentation part 2.0620565 magnetization Broyden mixing: rms(total) = 0.16260E+00 rms(broyden)= 0.16258E+00 rms(prec ) = 0.22288E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4669 2.1807 1.1101 1.1101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1109.84969249 -Hartree energ DENC = -3044.98111152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.54904053 PAW double counting = 5617.20922494 -5555.72158296 entropy T*S EENTRO = 0.01545996 eigenvalues EBANDS = -597.66909064 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.11321601 eV energy without entropy = -91.12867597 energy(sigma->0) = -91.11836933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8423409E-01 (-0.1316378E-01) number of electron 50.0000086 magnetization augmentation part 2.0634929 magnetization Broyden mixing: rms(total) = 0.42942E-01 rms(broyden)= 0.42922E-01 rms(prec ) = 0.86901E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5889 2.4646 1.0924 1.0924 1.7061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1109.84969249 -Hartree energ DENC = -3060.95313780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.54502915 PAW double counting = 5912.12294134 -5850.69007983 entropy T*S EENTRO = 0.01530610 eigenvalues EBANDS = -582.55388458 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.02898192 eV energy without entropy = -91.04428803 energy(sigma->0) = -91.03408396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) : 0.9684686E-02 (-0.4686152E-02) number of electron 50.0000085 magnetization augmentation part 2.0531603 magnetization Broyden mixing: rms(total) = 0.30582E-01 rms(broyden)= 0.30570E-01 rms(prec ) = 0.53467E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6286 2.4644 2.4644 0.9350 1.1397 1.1397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1109.84969249 -Hartree energ DENC = -3071.26316890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95100930 PAW double counting = 5927.08951424 -5865.67056316 entropy T*S EENTRO = 0.01549312 eigenvalues EBANDS = -572.62642553 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.01929724 eV energy without entropy = -91.03479036 energy(sigma->0) = -91.02446161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4634122E-02 (-0.1188441E-02) number of electron 50.0000086 magnetization augmentation part 2.0598979 magnetization Broyden mixing: rms(total) = 0.14049E-01 rms(broyden)= 0.14041E-01 rms(prec ) = 0.29790E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6552 2.7937 2.1482 1.7765 0.9323 1.1403 1.1403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1109.84969249 -Hartree energ DENC = -3072.43622807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85303408 PAW double counting = 5840.06390241 -5778.59882623 entropy T*S EENTRO = 0.01535711 eigenvalues EBANDS = -571.40601435 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.02393136 eV energy without entropy = -91.03928847 energy(sigma->0) = -91.02905040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 627 total energy-change (2. order) :-0.3226949E-02 (-0.3616093E-03) number of electron 50.0000086 magnetization augmentation part 2.0620032 magnetization Broyden mixing: rms(total) = 0.14593E-01 rms(broyden)= 0.14592E-01 rms(prec ) = 0.22495E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7435 3.4296 2.6464 1.8411 1.0131 1.0131 1.1307 1.1307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1109.84969249 -Hartree energ DENC = -3075.23915414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93522321 PAW double counting = 5853.67629017 -5792.20351772 entropy T*S EENTRO = 0.01530992 eigenvalues EBANDS = -568.69615344 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.02715831 eV energy without entropy = -91.04246823 energy(sigma->0) = -91.03226162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 741 total energy-change (2. order) :-0.3640855E-02 (-0.2532811E-03) number of electron 50.0000085 magnetization augmentation part 2.0577511 magnetization Broyden mixing: rms(total) = 0.53357E-02 rms(broyden)= 0.53287E-02 rms(prec ) = 0.98431E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7933 4.2213 2.5317 2.2293 1.1252 1.1252 1.0038 1.0551 1.0551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1109.84969249 -Hartree energ DENC = -3076.92844436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96190114 PAW double counting = 5859.74116081 -5798.27359512 entropy T*S EENTRO = 0.01536714 eigenvalues EBANDS = -567.03203247 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.03079916 eV energy without entropy = -91.04616631 energy(sigma->0) = -91.03592154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.2605207E-02 (-0.6379164E-04) number of electron 50.0000085 magnetization augmentation part 2.0569645 magnetization Broyden mixing: rms(total) = 0.57592E-02 rms(broyden)= 0.57582E-02 rms(prec ) = 0.81345E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8730 5.2262 2.6321 2.3776 1.5054 1.0898 1.0898 0.9165 1.0099 1.0099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1109.84969249 -Hartree energ DENC = -3077.74534491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.98437496 PAW double counting = 5870.55380038 -5809.08779488 entropy T*S EENTRO = 0.01535678 eigenvalues EBANDS = -566.23864039 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.03340437 eV energy without entropy = -91.04876115 energy(sigma->0) = -91.03852330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.2466454E-02 (-0.2639638E-04) number of electron 50.0000085 magnetization augmentation part 2.0573381 magnetization Broyden mixing: rms(total) = 0.34752E-02 rms(broyden)= 0.34749E-02 rms(prec ) = 0.48527E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9867 6.3354 2.7997 2.4575 2.0407 1.1055 1.1055 0.9508 0.9508 1.0607 1.0607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1109.84969249 -Hartree energ DENC = -3077.91391513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.98035520 PAW double counting = 5867.40951956 -5805.94437715 entropy T*S EENTRO = 0.01534394 eigenvalues EBANDS = -566.06764094 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.03587082 eV energy without entropy = -91.05121477 energy(sigma->0) = -91.04098547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.1190554E-02 (-0.3864225E-04) number of electron 50.0000085 magnetization augmentation part 2.0590615 magnetization Broyden mixing: rms(total) = 0.26784E-02 rms(broyden)= 0.26761E-02 rms(prec ) = 0.35197E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0384 6.7545 3.2668 2.5813 2.0356 1.4170 1.1239 1.1239 1.1394 1.1394 0.9204 0.9204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1109.84969249 -Hartree energ DENC = -3077.71818081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96295225 PAW double counting = 5859.61318298 -5798.14485951 entropy T*S EENTRO = 0.01532576 eigenvalues EBANDS = -566.25032574 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.03706138 eV energy without entropy = -91.05238714 energy(sigma->0) = -91.04216996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.5508245E-03 (-0.1111232E-04) number of electron 50.0000085 magnetization augmentation part 2.0584911 magnetization Broyden mixing: rms(total) = 0.10337E-02 rms(broyden)= 0.10327E-02 rms(prec ) = 0.13405E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0305 7.1568 3.5914 2.6216 2.1936 1.7825 1.1021 1.1021 1.1035 1.1035 0.9114 0.9114 0.7862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1109.84969249 -Hartree energ DENC = -3077.76875903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96584038 PAW double counting = 5862.65773881 -5801.19050345 entropy T*S EENTRO = 0.01532631 eigenvalues EBANDS = -566.20209891 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.03761220 eV energy without entropy = -91.05293851 energy(sigma->0) = -91.04272097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) :-0.1514471E-03 (-0.2384996E-05) number of electron 50.0000085 magnetization augmentation part 2.0583766 magnetization Broyden mixing: rms(total) = 0.74241E-03 rms(broyden)= 0.74225E-03 rms(prec ) = 0.96401E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0422 7.4031 3.9825 2.5498 2.3505 1.9094 1.0962 1.0962 1.1380 1.1380 1.0217 1.0217 0.9205 0.9205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1109.84969249 -Hartree energ DENC = -3077.74395962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96490171 PAW double counting = 5863.03089380 -5801.56352329 entropy T*S EENTRO = 0.01532735 eigenvalues EBANDS = -566.22624729 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.03776365 eV energy without entropy = -91.05309100 energy(sigma->0) = -91.04287277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 437 total energy-change (2. order) :-0.7926564E-04 (-0.1386597E-05) number of electron 50.0000085 magnetization augmentation part 2.0582693 magnetization Broyden mixing: rms(total) = 0.24020E-03 rms(broyden)= 0.23960E-03 rms(prec ) = 0.35956E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0476 7.6340 4.3569 2.6147 2.6147 1.6783 1.6783 1.1310 1.1310 1.1505 1.1505 0.9195 0.9195 0.8439 0.8439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1109.84969249 -Hartree energ DENC = -3077.73548218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96481055 PAW double counting = 5863.30279933 -5801.83562533 entropy T*S EENTRO = 0.01533264 eigenvalues EBANDS = -566.23452162 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.03784291 eV energy without entropy = -91.05317555 energy(sigma->0) = -91.04295379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.4045646E-04 (-0.7820818E-06) number of electron 50.0000085 magnetization augmentation part 2.0583322 magnetization Broyden mixing: rms(total) = 0.41029E-03 rms(broyden)= 0.41018E-03 rms(prec ) = 0.51772E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0150 7.7859 4.6387 2.6508 2.6508 1.8094 1.8094 1.0322 1.0322 1.1085 1.1085 0.9835 0.9835 0.9324 0.9324 0.7672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1109.84969249 -Hartree energ DENC = -3077.71722186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96379311 PAW double counting = 5863.15862054 -5801.69130898 entropy T*S EENTRO = 0.01533070 eigenvalues EBANDS = -566.25194056 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.03788337 eV energy without entropy = -91.05321407 energy(sigma->0) = -91.04299360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.9808690E-05 (-0.1202381E-06) number of electron 50.0000085 magnetization augmentation part 2.0583322 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1109.84969249 -Hartree energ DENC = -3077.72018860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96397793 PAW double counting = 5863.36408066 -5801.89678878 entropy T*S EENTRO = 0.01532844 eigenvalues EBANDS = -566.24914652 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.03789318 eV energy without entropy = -91.05322162 energy(sigma->0) = -91.04300266 -------------------------------------------------------------------------------------------------------- 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 -79.6793 2 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0.0000 band No. band energies occupation 1 -24.3134 2.00000 2 -23.7883 2.00000 3 -23.7670 2.00000 4 -23.2213 2.00000 5 -14.2714 2.00000 6 -13.0631 2.00000 7 -12.9953 2.00000 8 -11.0378 2.00000 9 -10.4628 2.00000 10 -9.9231 2.00000 11 -9.5736 2.00000 12 -9.2697 2.00000 13 -9.1322 2.00000 14 -8.9369 2.00000 15 -8.5552 2.00000 16 -8.4758 2.00000 17 -8.0258 2.00000 18 -7.6313 2.00000 19 -7.5888 2.00000 20 -7.1362 2.00000 21 -6.9467 2.00000 22 -6.7208 2.00000 23 -6.2139 2.00356 24 -6.1723 2.00815 25 -5.9027 2.00156 26 0.2662 0.00000 27 0.3865 0.00000 28 0.4761 0.00000 29 0.6560 0.00000 30 0.7858 0.00000 31 0.9625 0.00000 32 1.3748 0.00000 33 1.5351 0.00000 34 1.5880 0.00000 35 1.7277 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3134 2.00000 2 -23.7883 2.00000 3 -23.7671 2.00000 4 -23.2212 2.00000 5 -14.2705 2.00000 6 -13.0657 2.00000 7 -12.9953 2.00000 8 -11.0349 2.00000 9 -10.4431 2.00000 10 -9.9422 2.00000 11 -9.5867 2.00000 12 -9.2921 2.00000 13 -9.1304 2.00000 14 -8.9328 2.00000 15 -8.5129 2.00000 16 -8.4676 2.00000 17 -8.0487 2.00000 18 -7.6186 2.00000 19 -7.5883 2.00000 20 -7.1401 2.00000 21 -6.9406 2.00000 22 -6.7351 2.00000 23 -6.2259 2.00274 24 -6.1735 2.00796 25 -5.8911 1.97370 26 0.2285 0.00000 27 0.4303 0.00000 28 0.4942 0.00000 29 0.6225 0.00000 30 0.8901 0.00000 31 1.1810 0.00000 32 1.2644 0.00000 33 1.5070 0.00000 34 1.5601 0.00000 35 1.7024 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.3134 2.00000 2 -23.7883 2.00000 3 -23.7671 2.00000 4 -23.2212 2.00000 5 -14.2714 2.00000 6 -13.0630 2.00000 7 -12.9952 2.00000 8 -11.0378 2.00000 9 -10.4636 2.00000 10 -9.9234 2.00000 11 -9.5728 2.00000 12 -9.2697 2.00000 13 -9.1321 2.00000 14 -8.9372 2.00000 15 -8.5557 2.00000 16 -8.4742 2.00000 17 -8.0267 2.00000 18 -7.6312 2.00000 19 -7.5888 2.00000 20 -7.1365 2.00000 21 -6.9447 2.00000 22 -6.7206 2.00000 23 -6.2148 2.00349 24 -6.1766 2.00751 25 -5.8982 1.99158 26 0.2462 0.00000 27 0.4047 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0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.7009063 -0.4987439 -4.1049326 -1.6267215 -0.1293450 0.5029774 in kB -4.3273309 -0.7990762 -6.5768299 -2.6062963 -0.2072337 0.8058590 external PRESSURE = -3.9010790 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 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.116E-03 -.142E-03 -.395E+02 -.329E+02 -.188E+02 0.416E+02 0.343E+02 0.205E+02 -.213E+01 -.151E+01 -.173E+01 0.785E-04 0.813E-04 0.373E-04 0.299E+02 -.171E+02 -.200E+01 -.332E+02 0.143E+02 0.536E+01 0.299E+01 0.294E+01 -.320E+01 -.233E-04 0.191E-03 0.244E-04 ----------------------------------------------------------------------------------------------- -.257E+01 -.122E+02 -.133E+02 0.711E-14 0.924E-13 0.799E-14 0.257E+01 0.122E+02 0.133E+02 0.167E-02 -.712E-03 0.385E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.70631 2.21036 4.89122 -0.077234 0.005099 0.042606 5.54454 4.63875 4.02894 0.132715 0.132001 0.011640 3.27556 3.53478 6.79479 0.015243 -0.060870 -0.146271 3.69435 5.87080 5.47451 0.139356 -0.081259 -0.018235 3.31398 2.23665 5.77256 0.017879 0.013029 -0.007264 5.99628 3.12801 4.44657 0.108921 -0.156285 0.026041 2.98792 5.15854 6.78122 0.022142 -0.023299 -0.055133 5.04077 6.11181 4.53569 -0.058219 -0.239778 0.117103 3.26653 1.00849 6.60938 0.007989 0.034158 -0.030098 2.16437 2.31534 4.82155 0.042015 -0.011183 0.051487 6.60517 2.56406 3.21746 0.029674 -0.205246 0.088341 6.93215 3.21795 5.60459 0.060224 -0.081852 -0.038444 1.52175 5.40647 6.68660 0.049422 0.008104 -0.039159 3.54963 5.69333 8.05083 0.035359 0.040146 -0.056187 3.51810 8.19459 4.25881 -0.024984 0.522553 -0.224173 4.82466 6.83051 3.25749 -0.196009 0.032189 0.112212 6.05783 6.82301 5.36596 -0.002905 -0.088330 -0.003896 3.10098 7.78173 4.71243 -0.301587 0.160822 0.169432 ----------------------------------------------------------------------------------- total drift: 0.001201 0.003853 0.004501 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.0378931795 eV energy without entropy= -91.0532216171 energy(sigma->0) = -91.04300266 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.237 2.970 0.005 4.212 2 1.237 2.982 0.005 4.224 3 1.239 2.964 0.005 4.208 4 1.234 2.973 0.005 4.212 5 0.672 0.951 0.299 1.922 6 0.673 0.963 0.312 1.948 7 0.672 0.952 0.302 1.926 8 0.673 0.951 0.301 1.925 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.161 0.001 0.000 0.163 16 0.153 0.001 0.000 0.154 17 0.151 0.001 0.000 0.152 18 0.158 0.001 0.000 0.160 -------------------------------------------------- tot 9.17 15.71 1.23 26.12 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): 152.602 User time (sec): 151.810 System time (sec): 0.792 Elapsed time (sec): 152.743 Maximum memory used (kb): 888144. Average memory used (kb): N/A Minor page faults: 159928 Major page faults: 0 Voluntary context switches: 2416