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 2024.09.29 22:05:56 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 0.230 0.483- 5 1.64 6 1.64 2 0.529 0.478 0.398- 6 1.64 8 1.67 3 0.334 0.373 0.657- 5 1.62 7 1.65 4 0.332 0.621 0.577- 18 0.94 7 1.63 5 0.333 0.236 0.572- 10 1.48 9 1.48 3 1.62 1 1.64 6 0.591 0.331 0.437- 12 1.50 11 1.50 2 1.64 1 1.64 7 0.279 0.524 0.698- 13 1.49 14 1.49 4 1.63 3 1.65 8 0.515 0.644 0.403- 17 1.48 16 1.48 15 1.51 2 1.67 9 0.331 0.119 0.662- 5 1.48 10 0.216 0.233 0.482- 5 1.48 11 0.660 0.253 0.329- 6 1.50 12 0.689 0.334 0.549- 6 1.50 13 0.130 0.522 0.705- 7 1.49 14 0.340 0.562 0.828- 7 1.49 15 0.392 0.730 0.403- 8 1.51 16 0.569 0.688 0.272- 8 1.48 17 0.587 0.683 0.527- 8 1.48 18 0.315 0.709 0.549- 4 0.94 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) 0.470549380 0.229748310 0.483111440 0.528526770 0.477985150 0.397661030 0.333692280 0.373360900 0.657295600 0.332045030 0.620994300 0.577385470 0.332926810 0.235975730 0.571910100 0.590621180 0.331434830 0.436700030 0.278562970 0.524096290 0.697587640 0.515472410 0.644103290 0.403264120 0.330543240 0.118986350 0.662488100 0.215961550 0.233499070 0.482021600 0.659736970 0.252898770 0.328939850 0.689256510 0.334143390 0.549071530 0.129701960 0.522239500 0.704683930 0.340430760 0.561980230 0.827883000 0.392065350 0.730316510 0.402761260 0.568744590 0.688192730 0.272198900 0.586661410 0.683410990 0.526916990 0.314586970 0.709151640 0.549177430 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) 0.47054938 0.22974831 0.48311144 0.52852677 0.47798515 0.39766103 0.33369228 0.37336090 0.65729560 0.33204503 0.62099430 0.57738547 0.33292681 0.23597573 0.57191010 0.59062118 0.33143483 0.43670003 0.27856297 0.52409629 0.69758764 0.51547241 0.64410329 0.40326412 0.33054324 0.11898635 0.66248810 0.21596155 0.23349907 0.48202160 0.65973697 0.25289877 0.32893985 0.68925651 0.33414339 0.54907153 0.12970196 0.52223950 0.70468393 0.34043076 0.56198023 0.82788300 0.39206535 0.73031651 0.40276126 0.56874459 0.68819273 0.27219890 0.58666141 0.68341099 0.52691699 0.31458697 0.70915164 0.54917743 position of ions in cartesian coordinates (Angst): 4.70549380 2.29748310 4.83111440 5.28526770 4.77985150 3.97661030 3.33692280 3.73360900 6.57295600 3.32045030 6.20994300 5.77385470 3.32926810 2.35975730 5.71910100 5.90621180 3.31434830 4.36700030 2.78562970 5.24096290 6.97587640 5.15472410 6.44103290 4.03264120 3.30543240 1.18986350 6.62488100 2.15961550 2.33499070 4.82021600 6.59736970 2.52898770 3.28939850 6.89256510 3.34143390 5.49071530 1.29701960 5.22239500 7.04683930 3.40430760 5.61980230 8.27883000 3.92065350 7.30316510 4.02761260 5.68744590 6.88192730 2.72198900 5.86661410 6.83410990 5.26916990 3.14586970 7.09151640 5.49177430 -------------------------------------------------------------------------------------------------------- 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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 1336 Maximum index for augmentation-charges 4061 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3726233E+03 (-0.1433210E+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 = 1062.07328604 -Hartree energ DENC = -2851.61593453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.42237166 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01410088 eigenvalues EBANDS = -270.96716323 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 372.62327704 eV energy without entropy = 372.63737793 energy(sigma->0) = 372.62797734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3678197E+03 (-0.3559383E+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 = 1062.07328604 -Hartree energ DENC = -2851.61593453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.42237166 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00538598 eigenvalues EBANDS = -638.80631485 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.80361228 eV energy without entropy = 4.79822631 energy(sigma->0) = 4.80181696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.9978239E+02 (-0.9943349E+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 = 1062.07328604 -Hartree energ DENC = -2851.61593453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.42237166 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03071171 eigenvalues EBANDS = -738.61403102 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.97877816 eV energy without entropy = -95.00948987 energy(sigma->0) = -94.98901539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4518616E+01 (-0.4505331E+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 = 1062.07328604 -Hartree energ DENC = -2851.61593453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.42237166 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03027442 eigenvalues EBANDS = -743.13220996 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.49739438 eV energy without entropy = -99.52766881 energy(sigma->0) = -99.50748586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8474978E-01 (-0.8471717E-01) number of electron 50.0000109 magnetization augmentation part 2.6958914 magnetization Broyden mixing: rms(total) = 0.22396E+01 rms(broyden)= 0.22385E+01 rms(prec ) = 0.27491E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1062.07328604 -Hartree energ DENC = -2851.61593453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.42237166 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03012118 eigenvalues EBANDS = -743.21680650 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.58214416 eV energy without entropy = -99.61226534 energy(sigma->0) = -99.59218455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) : 0.8655056E+01 (-0.3025309E+01) number of electron 50.0000094 magnetization augmentation part 2.1417326 magnetization Broyden mixing: rms(total) = 0.11712E+01 rms(broyden)= 0.11709E+01 rms(prec ) = 0.13073E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1834 1.1834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1062.07328604 -Hartree energ DENC = -2954.72410871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.10425377 PAW double counting = 3117.16973946 -3055.60611251 entropy T*S EENTRO = 0.02474213 eigenvalues EBANDS = -636.60403918 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.92708780 eV energy without entropy = -90.95182993 energy(sigma->0) = -90.93533518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8669784E+00 (-0.1800891E+00) number of electron 50.0000092 magnetization augmentation part 2.0484045 magnetization Broyden mixing: rms(total) = 0.47974E+00 rms(broyden)= 0.47967E+00 rms(prec ) = 0.58913E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2620 1.1347 1.3892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1062.07328604 -Hartree energ DENC = -2982.11116666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.23761315 PAW double counting = 4779.39893960 -4717.98491254 entropy T*S EENTRO = 0.02404028 eigenvalues EBANDS = -610.33306047 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.06010940 eV energy without entropy = -90.08414968 energy(sigma->0) = -90.06812283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3995787E+00 (-0.5614263E-01) number of electron 50.0000092 magnetization augmentation part 2.0696184 magnetization Broyden mixing: rms(total) = 0.16984E+00 rms(broyden)= 0.16982E+00 rms(prec ) = 0.23441E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4658 2.1830 1.1072 1.1072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1062.07328604 -Hartree energ DENC = -2997.19200363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.45185727 PAW double counting = 5479.41402309 -5418.00963555 entropy T*S EENTRO = 0.02531613 eigenvalues EBANDS = -596.05852526 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.66053072 eV energy without entropy = -89.68584684 energy(sigma->0) = -89.66896943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9573678E-01 (-0.1465008E-01) number of electron 50.0000092 magnetization augmentation part 2.0739271 magnetization Broyden mixing: rms(total) = 0.43905E-01 rms(broyden)= 0.43881E-01 rms(prec ) = 0.90766E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4978 2.3556 1.1170 1.1170 1.4016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1062.07328604 -Hartree energ DENC = -3013.53967711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47156730 PAW double counting = 5775.12517658 -5713.77558924 entropy T*S EENTRO = 0.02547216 eigenvalues EBANDS = -580.58018084 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.56479394 eV energy without entropy = -89.59026609 energy(sigma->0) = -89.57328466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) : 0.9214412E-02 (-0.4140218E-02) number of electron 50.0000091 magnetization augmentation part 2.0636279 magnetization Broyden mixing: rms(total) = 0.31870E-01 rms(broyden)= 0.31857E-01 rms(prec ) = 0.58085E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6226 2.4106 2.4106 0.9537 1.1689 1.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1062.07328604 -Hartree energ DENC = -3022.47363460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83569112 PAW double counting = 5810.39437418 -5749.05965785 entropy T*S EENTRO = 0.02452287 eigenvalues EBANDS = -571.98531248 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.55557953 eV energy without entropy = -89.58010240 energy(sigma->0) = -89.56375382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.4150202E-02 (-0.1129772E-02) number of electron 50.0000092 magnetization augmentation part 2.0696823 magnetization Broyden mixing: rms(total) = 0.13962E-01 rms(broyden)= 0.13955E-01 rms(prec ) = 0.31828E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5658 2.6231 2.3619 0.9509 1.1407 1.1590 1.1590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1062.07328604 -Hartree energ DENC = -3024.59435415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78855310 PAW double counting = 5744.73137643 -5683.35000693 entropy T*S EENTRO = 0.02382268 eigenvalues EBANDS = -569.86755810 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.55972973 eV energy without entropy = -89.58355241 energy(sigma->0) = -89.56767062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1715144E-02 (-0.2362770E-03) number of electron 50.0000091 magnetization augmentation part 2.0689039 magnetization Broyden mixing: rms(total) = 0.11095E-01 rms(broyden)= 0.11094E-01 rms(prec ) = 0.22726E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6798 3.1532 2.5693 0.9348 1.3707 1.3707 1.1801 1.1801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1062.07328604 -Hartree energ DENC = -3027.12061361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87902710 PAW double counting = 5756.92712889 -5695.54607162 entropy T*S EENTRO = 0.02341013 eigenvalues EBANDS = -567.43276300 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.56144487 eV energy without entropy = -89.58485500 energy(sigma->0) = -89.56924825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 724 total energy-change (2. order) :-0.5521855E-02 (-0.4222234E-03) number of electron 50.0000091 magnetization augmentation part 2.0657710 magnetization Broyden mixing: rms(total) = 0.92427E-02 rms(broyden)= 0.92364E-02 rms(prec ) = 0.14396E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7111 3.7491 2.3756 2.3756 1.1516 1.1516 0.9512 0.9672 0.9672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1062.07328604 -Hartree energ DENC = -3029.39256963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91237229 PAW double counting = 5752.64789995 -5691.26262501 entropy T*S EENTRO = 0.02239040 eigenvalues EBANDS = -565.20287196 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.56696673 eV energy without entropy = -89.58935713 energy(sigma->0) = -89.57443019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.1618403E-02 (-0.8426034E-04) number of electron 50.0000091 magnetization augmentation part 2.0663386 magnetization Broyden mixing: rms(total) = 0.59429E-02 rms(broyden)= 0.59420E-02 rms(prec ) = 0.95642E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6678 4.2181 2.4093 2.4093 1.1666 1.1666 0.9815 0.8622 0.8982 0.8982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1062.07328604 -Hartree energ DENC = -3029.87145058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92109640 PAW double counting = 5753.43047894 -5692.04296401 entropy T*S EENTRO = 0.02207176 eigenvalues EBANDS = -564.73625487 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.56858513 eV energy without entropy = -89.59065689 energy(sigma->0) = -89.57594238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 655 total energy-change (2. order) :-0.2089044E-02 (-0.8793162E-04) number of electron 50.0000091 magnetization augmentation part 2.0672161 magnetization Broyden mixing: rms(total) = 0.27156E-02 rms(broyden)= 0.27095E-02 rms(prec ) = 0.54136E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7887 5.3907 2.6997 2.2043 1.4210 1.1448 1.1448 1.0050 0.9220 0.9774 0.9774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1062.07328604 -Hartree energ DENC = -3029.98451609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91413895 PAW double counting = 5750.23260470 -5688.84501906 entropy T*S EENTRO = 0.02180680 eigenvalues EBANDS = -564.61812671 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.57067417 eV energy without entropy = -89.59248097 energy(sigma->0) = -89.57794311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 682 total energy-change (2. order) :-0.1682705E-02 (-0.1799971E-04) number of electron 50.0000091 magnetization augmentation part 2.0676806 magnetization Broyden mixing: rms(total) = 0.33368E-02 rms(broyden)= 0.33355E-02 rms(prec ) = 0.49068E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8860 6.1042 2.9707 2.4580 1.8520 1.1625 1.1625 1.2013 0.9259 0.9259 0.9918 0.9918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1062.07328604 -Hartree energ DENC = -3029.98754924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90283608 PAW double counting = 5748.01587862 -5686.62740558 entropy T*S EENTRO = 0.02143460 eigenvalues EBANDS = -564.60598858 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.57235688 eV energy without entropy = -89.59379147 energy(sigma->0) = -89.57950174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1103076E-02 (-0.1410568E-04) number of electron 50.0000091 magnetization augmentation part 2.0677187 magnetization Broyden mixing: rms(total) = 0.20144E-02 rms(broyden)= 0.20120E-02 rms(prec ) = 0.29155E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9214 6.7409 3.2770 2.4773 2.1024 1.0282 1.0282 1.3256 1.1358 1.1358 0.9187 0.9435 0.9435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1062.07328604 -Hartree energ DENC = -3030.08280275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90283377 PAW double counting = 5750.63186031 -5689.24407994 entropy T*S EENTRO = 0.02090330 eigenvalues EBANDS = -564.51061188 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.57345995 eV energy without entropy = -89.59436325 energy(sigma->0) = -89.58042772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.3341672E-03 (-0.1530523E-04) number of electron 50.0000091 magnetization augmentation part 2.0672689 magnetization Broyden mixing: rms(total) = 0.13901E-02 rms(broyden)= 0.13871E-02 rms(prec ) = 0.20468E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8847 6.9765 3.4360 2.5138 2.1660 1.0329 1.0329 1.0654 1.0654 1.1903 1.1903 1.1288 0.9333 0.7690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1062.07328604 -Hartree energ DENC = -3030.08553429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90266361 PAW double counting = 5752.02112398 -5690.63387634 entropy T*S EENTRO = 0.02056918 eigenvalues EBANDS = -564.50717750 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.57379412 eV energy without entropy = -89.59436331 energy(sigma->0) = -89.58065052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.1100018E-03 (-0.1286801E-05) number of electron 50.0000091 magnetization augmentation part 2.0673012 magnetization Broyden mixing: rms(total) = 0.82792E-03 rms(broyden)= 0.82733E-03 rms(prec ) = 0.14563E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9687 7.6745 3.8870 2.6223 2.0161 2.0161 1.0537 1.0537 1.2646 1.1506 1.1506 0.9422 0.9422 0.8943 0.8943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1062.07328604 -Hartree energ DENC = -3030.07100355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90213021 PAW double counting = 5752.11491783 -5690.72757032 entropy T*S EENTRO = 0.02043127 eigenvalues EBANDS = -564.52124680 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.57390412 eV energy without entropy = -89.59433539 energy(sigma->0) = -89.58071455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 497 total energy-change (2. order) :-0.1074486E-03 (-0.2818794E-05) number of electron 50.0000091 magnetization augmentation part 2.0672684 magnetization Broyden mixing: rms(total) = 0.81684E-03 rms(broyden)= 0.81514E-03 rms(prec ) = 0.14008E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9787 8.0184 4.3107 2.7310 2.3508 2.0581 1.2198 1.1549 1.1549 1.0429 1.0429 0.9620 0.9620 0.9374 0.9374 0.7968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1062.07328604 -Hartree energ DENC = -3030.07776819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90306043 PAW double counting = 5752.46277859 -5691.07563102 entropy T*S EENTRO = 0.02014723 eigenvalues EBANDS = -564.51503584 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.57401157 eV energy without entropy = -89.59415880 energy(sigma->0) = -89.58072731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 501 total energy-change (2. order) :-0.2769874E-04 (-0.1643501E-05) number of electron 50.0000091 magnetization augmentation part 2.0672944 magnetization Broyden mixing: rms(total) = 0.50507E-03 rms(broyden)= 0.50279E-03 rms(prec ) = 0.11158E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0071 8.4877 4.8361 2.7411 2.6428 2.0740 1.1075 1.1075 1.0222 1.0222 1.3139 1.1386 1.1386 0.9326 0.9326 0.8080 0.8080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1062.07328604 -Hartree energ DENC = -3030.07010794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90260317 PAW double counting = 5751.97782651 -5690.59062468 entropy T*S EENTRO = 0.01987109 eigenvalues EBANDS = -564.52204464 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.57403927 eV energy without entropy = -89.59391036 energy(sigma->0) = -89.58066297 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.7994528E-05 (-0.1507155E-05) number of electron 50.0000091 magnetization augmentation part 2.0672944 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1062.07328604 -Hartree energ DENC = -3030.06637550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90226824 PAW double counting = 5751.51330434 -5690.12602864 entropy T*S EENTRO = 0.01967485 eigenvalues EBANDS = -564.52532778 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.57404726 eV energy without entropy = -89.59372212 energy(sigma->0) = -89.58060555 -------------------------------------------------------------------------------------------------------- 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 -79.4710 2 -79.6194 3 -79.7367 4 -80.0994 5 -92.9889 6 -93.0096 7 -93.2664 8 -92.6821 9 -39.6782 10 -39.6256 11 -39.4459 12 -39.4166 13 -39.7976 14 -39.7281 15 -39.5149 16 -39.2132 17 -39.4940 18 -44.7195 E-fermi : -5.5780 XC(G=0): -2.5954 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.6951 2.00000 2 -24.0410 2.00000 3 -23.6554 2.00000 4 -23.2338 2.00000 5 -14.4239 2.00000 6 -13.5500 2.00000 7 -12.9408 2.00000 8 -11.5990 2.00000 9 -10.4797 2.00000 10 -10.1763 2.00000 11 -9.4373 2.00000 12 -9.3550 2.00000 13 -8.8788 2.00000 14 -8.8151 2.00000 15 -8.3427 2.00000 16 -8.2574 2.00000 17 -7.9383 2.00000 18 -7.3445 2.00000 19 -7.1212 2.00000 20 -7.0960 2.00000 21 -6.8239 2.00000 22 -6.2230 2.00005 23 -6.1587 2.00032 24 -5.9293 2.03232 25 -5.7340 1.96941 26 -0.1089 0.00000 27 0.0999 0.00000 28 0.3743 0.00000 29 0.6876 0.00000 30 0.8703 0.00000 31 1.1875 0.00000 32 1.3617 0.00000 33 1.5274 0.00000 34 1.6595 0.00000 35 1.7326 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.6956 2.00000 2 -24.0416 2.00000 3 -23.6559 2.00000 4 -23.2343 2.00000 5 -14.4242 2.00000 6 -13.5503 2.00000 7 -12.9411 2.00000 8 -11.5996 2.00000 9 -10.4786 2.00000 10 -10.1770 2.00000 11 -9.4385 2.00000 12 -9.3562 2.00000 13 -8.8792 2.00000 14 -8.8141 2.00000 15 -8.3431 2.00000 16 -8.2580 2.00000 17 -7.9394 2.00000 18 -7.3452 2.00000 19 -7.1229 2.00000 20 -7.0973 2.00000 21 -6.8252 2.00000 22 -6.2242 2.00005 23 -6.1563 2.00034 24 -5.9300 2.03204 25 -5.7378 1.97937 26 -0.0711 0.00000 27 0.2340 0.00000 28 0.4112 0.00000 29 0.6651 0.00000 30 0.7753 0.00000 31 0.9984 0.00000 32 1.2023 0.00000 33 1.4838 0.00000 34 1.6939 0.00000 35 1.7521 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-204.81175 -0.06263 -0.20963 -0.54539 Local -1248.98354 -3474.97010 -1092.04712 145.44548 130.64654 1163.26991 n-local 14.40148 15.44333 15.56342 -2.15487 -0.07786 0.92273 augment 8.23549 5.83117 8.33281 0.61578 0.46461 0.41981 Kinetic 764.67558 708.05123 769.63061 9.54005 7.29118 11.12576 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.1184603 -3.3173964 0.1285526 2.7059899 -1.0210135 -1.6391174 in kB -1.7919717 -5.3150572 0.2059640 4.3354756 -1.6358446 -2.6261567 external PRESSURE = -2.3003550 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 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.5740472650 eV energy without entropy= -89.5937221178 energy(sigma->0) = -89.58060555 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.239 2.973 0.006 4.218 2 1.229 2.972 0.004 4.206 3 1.232 2.987 0.004 4.224 4 1.240 2.996 0.009 4.246 5 0.674 0.977 0.323 1.974 6 0.667 0.952 0.309 1.928 7 0.670 0.956 0.302 1.929 8 0.680 0.952 0.208 1.840 9 0.154 0.001 0.000 0.154 10 0.154 0.001 0.000 0.155 11 0.150 0.001 0.000 0.151 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.152 14 0.152 0.001 0.000 0.152 15 0.154 0.001 0.000 0.155 16 0.153 0.001 0.000 0.154 17 0.152 0.001 0.000 0.153 18 0.158 0.007 0.001 0.166 -------------------------------------------------- tot 9.16 15.78 1.16 26.11 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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): 158.544 User time (sec): 157.668 System time (sec): 0.876 Elapsed time (sec): 158.699 Maximum memory used (kb): 889652. Average memory used (kb): N/A Minor page faults: 168965 Major page faults: 0 Voluntary context switches: 2495