vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 06:57:04 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 0.463 0.258 0.479- 6 1.64 5 1.64 2 0.556 0.477 0.350- 6 1.64 8 1.65 3 0.323 0.373 0.679- 5 1.64 7 1.65 4 0.270 0.637 0.626- 18 0.97 7 1.65 5 0.327 0.250 0.570- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.597 0.338 0.426- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.254 0.513 0.734- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.540 0.641 0.360- 15 1.48 16 1.49 17 1.50 2 1.65 9 0.330 0.122 0.644- 5 1.49 10 0.210 0.259 0.479- 5 1.49 11 0.665 0.250 0.328- 6 1.48 12 0.684 0.370 0.543- 6 1.49 13 0.108 0.494 0.750- 7 1.49 14 0.323 0.543 0.862- 7 1.49 15 0.405 0.679 0.310- 8 1.48 16 0.646 0.707 0.278- 8 1.49 17 0.554 0.685 0.503- 8 1.50 18 0.358 0.676 0.612- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.463136410 0.257963500 0.478500180 0.555968740 0.477314120 0.349814450 0.322571890 0.372776510 0.679089460 0.269914130 0.636680360 0.625803710 0.327087260 0.250401120 0.569814930 0.596525360 0.337607770 0.426182090 0.254136460 0.512515650 0.733550610 0.539670540 0.640821580 0.359661270 0.330086750 0.121752230 0.644420360 0.209616320 0.259457780 0.478562220 0.664904360 0.250402620 0.327535610 0.683577800 0.369840820 0.542850010 0.107514600 0.494034780 0.749972010 0.322821960 0.543373270 0.861961060 0.405032010 0.679425970 0.310362640 0.645690050 0.707221560 0.278126590 0.553623670 0.685411250 0.502606790 0.358207590 0.675516890 0.612243880 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) 0.46313641 0.25796350 0.47850018 0.55596874 0.47731412 0.34981445 0.32257189 0.37277651 0.67908946 0.26991413 0.63668036 0.62580371 0.32708726 0.25040112 0.56981493 0.59652536 0.33760777 0.42618209 0.25413646 0.51251565 0.73355061 0.53967054 0.64082158 0.35966127 0.33008675 0.12175223 0.64442036 0.20961632 0.25945778 0.47856222 0.66490436 0.25040262 0.32753561 0.68357780 0.36984082 0.54285001 0.10751460 0.49403478 0.74997201 0.32282196 0.54337327 0.86196106 0.40503201 0.67942597 0.31036264 0.64569005 0.70722156 0.27812659 0.55362367 0.68541125 0.50260679 0.35820759 0.67551689 0.61224388 position of ions in cartesian coordinates (Angst): 4.63136410 2.57963500 4.78500180 5.55968740 4.77314120 3.49814450 3.22571890 3.72776510 6.79089460 2.69914130 6.36680360 6.25803710 3.27087260 2.50401120 5.69814930 5.96525360 3.37607770 4.26182090 2.54136460 5.12515650 7.33550610 5.39670540 6.40821580 3.59661270 3.30086750 1.21752230 6.44420360 2.09616320 2.59457780 4.78562220 6.64904360 2.50402620 3.27535610 6.83577800 3.69840820 5.42850010 1.07514600 4.94034780 7.49972010 3.22821960 5.43373270 8.61961060 4.05032010 6.79425970 3.10362640 6.45690050 7.07221560 2.78126590 5.53623670 6.85411250 5.02606790 3.58207590 6.75516890 6.12243880 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1339 Maximum index for augmentation-charges 4058 (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) : 0.3653674E+03 (-0.1429749E+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 = 833.76534755 -Hartree energ DENC = -2628.63575646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83107732 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00155118 eigenvalues EBANDS = -272.31960466 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.36743292 eV energy without entropy = 365.36588174 energy(sigma->0) = 365.36691586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3621501E+03 (-0.3490740E+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 = 833.76534755 -Hartree energ DENC = -2628.63575646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83107732 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00258722 eigenvalues EBANDS = -634.47072774 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.21734589 eV energy without entropy = 3.21475866 energy(sigma->0) = 3.21648348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.9863384E+02 (-0.9828969E+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 = 833.76534755 -Hartree energ DENC = -2628.63575646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83107732 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02097123 eigenvalues EBANDS = -733.12295640 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.41649877 eV energy without entropy = -95.43747000 energy(sigma->0) = -95.42348918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4798190E+01 (-0.4786491E+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 = 833.76534755 -Hartree energ DENC = -2628.63575646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83107732 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03098209 eigenvalues EBANDS = -737.93115740 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.21468890 eV energy without entropy = -100.24567100 energy(sigma->0) = -100.22501627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9589743E-01 (-0.9584639E-01) number of electron 49.9999994 magnetization augmentation part 2.6707168 magnetization Broyden mixing: rms(total) = 0.22190E+01 rms(broyden)= 0.22180E+01 rms(prec ) = 0.27290E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.76534755 -Hartree energ DENC = -2628.63575646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83107732 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03055893 eigenvalues EBANDS = -738.02663167 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.31058634 eV energy without entropy = -100.34114527 energy(sigma->0) = -100.32077265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8618557E+01 (-0.3092634E+01) number of electron 49.9999994 magnetization augmentation part 2.1075360 magnetization Broyden mixing: rms(total) = 0.11660E+01 rms(broyden)= 0.11656E+01 rms(prec ) = 0.12982E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1673 1.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.76534755 -Hartree energ DENC = -2731.52304847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.59755427 PAW double counting = 3102.09903772 -3040.50928160 entropy T*S EENTRO = 0.02310313 eigenvalues EBANDS = -631.77989360 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.69202981 eV energy without entropy = -91.71513293 energy(sigma->0) = -91.69973085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8028297E+00 (-0.1829288E+00) number of electron 49.9999994 magnetization augmentation part 2.0209154 magnetization Broyden mixing: rms(total) = 0.48368E+00 rms(broyden)= 0.48361E+00 rms(prec ) = 0.58883E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2629 1.1420 1.3839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.76534755 -Hartree energ DENC = -2757.54380685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.68134900 PAW double counting = 4720.52385345 -4659.04220647 entropy T*S EENTRO = 0.02097909 eigenvalues EBANDS = -606.92986711 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.88920014 eV energy without entropy = -90.91017923 energy(sigma->0) = -90.89619317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3758221E+00 (-0.5523766E-01) number of electron 49.9999994 magnetization augmentation part 2.0441078 magnetization Broyden mixing: rms(total) = 0.16731E+00 rms(broyden)= 0.16730E+00 rms(prec ) = 0.22662E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4686 2.2038 1.1011 1.1011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.76534755 -Hartree energ DENC = -2772.36462306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.91740827 PAW double counting = 5433.53667704 -5372.05579613 entropy T*S EENTRO = 0.01927104 eigenvalues EBANDS = -592.96681394 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.51337804 eV energy without entropy = -90.53264908 energy(sigma->0) = -90.51980172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8278497E-01 (-0.1329319E-01) number of electron 49.9999994 magnetization augmentation part 2.0472835 magnetization Broyden mixing: rms(total) = 0.42234E-01 rms(broyden)= 0.42211E-01 rms(prec ) = 0.83327E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5356 2.3940 1.1075 1.1075 1.5336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.76534755 -Hartree energ DENC = -2788.19619891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.94541135 PAW double counting = 5740.34691530 -5678.92158310 entropy T*S EENTRO = 0.01845167 eigenvalues EBANDS = -578.02408812 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43059307 eV energy without entropy = -90.44904474 energy(sigma->0) = -90.43674363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.4570122E-02 (-0.4696915E-02) number of electron 49.9999994 magnetization augmentation part 2.0361993 magnetization Broyden mixing: rms(total) = 0.32074E-01 rms(broyden)= 0.32060E-01 rms(prec ) = 0.53516E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5511 2.2924 2.2924 0.9204 1.1250 1.1250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.76534755 -Hartree energ DENC = -2796.95826129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32019381 PAW double counting = 5777.86332778 -5716.45270383 entropy T*S EENTRO = 0.01792342 eigenvalues EBANDS = -569.61700159 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42602295 eV energy without entropy = -90.44394637 energy(sigma->0) = -90.43199742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4016371E-02 (-0.7407819E-03) number of electron 49.9999994 magnetization augmentation part 2.0393730 magnetization Broyden mixing: rms(total) = 0.12392E-01 rms(broyden)= 0.12390E-01 rms(prec ) = 0.30689E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5526 2.6705 1.9454 1.0090 1.2317 1.2295 1.2295 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.76534755 -Hartree energ DENC = -2797.59459073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.25117756 PAW double counting = 5720.95886517 -5659.51343196 entropy T*S EENTRO = 0.01759483 eigenvalues EBANDS = -568.95015293 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43003932 eV energy without entropy = -90.44763415 energy(sigma->0) = -90.43590426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.3528817E-02 (-0.6864710E-03) number of electron 49.9999994 magnetization augmentation part 2.0436266 magnetization Broyden mixing: rms(total) = 0.13512E-01 rms(broyden)= 0.13502E-01 rms(prec ) = 0.23250E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5076 2.6014 2.6014 0.9527 1.1203 1.1203 1.0784 1.0784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.76534755 -Hartree energ DENC = -2800.00895562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32569933 PAW double counting = 5722.21873982 -5660.76184891 entropy T*S EENTRO = 0.01719485 eigenvalues EBANDS = -566.62489635 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43356814 eV energy without entropy = -90.45076299 energy(sigma->0) = -90.43929975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.2376021E-02 (-0.1725927E-03) number of electron 49.9999994 magnetization augmentation part 2.0415588 magnetization Broyden mixing: rms(total) = 0.74719E-02 rms(broyden)= 0.74701E-02 rms(prec ) = 0.14495E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6322 3.2538 2.5729 1.9422 0.9252 1.0853 1.0853 1.0967 1.0967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.76534755 -Hartree energ DENC = -2800.93688844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32196388 PAW double counting = 5707.35775451 -5645.90032850 entropy T*S EENTRO = 0.01716265 eigenvalues EBANDS = -565.69610701 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43594416 eV energy without entropy = -90.45310681 energy(sigma->0) = -90.44166504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3128510E-02 (-0.1432641E-03) number of electron 49.9999994 magnetization augmentation part 2.0401743 magnetization Broyden mixing: rms(total) = 0.67237E-02 rms(broyden)= 0.67205E-02 rms(prec ) = 0.99708E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7051 4.3614 2.4169 2.4169 1.1462 1.1462 1.0654 0.8878 0.9524 0.9524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.76534755 -Hartree energ DENC = -2802.33940275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35544989 PAW double counting = 5715.85630675 -5654.39906983 entropy T*S EENTRO = 0.01699806 eigenvalues EBANDS = -564.32985352 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43907267 eV energy without entropy = -90.45607073 energy(sigma->0) = -90.44473869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1716074E-02 (-0.3189328E-04) number of electron 49.9999994 magnetization augmentation part 2.0392472 magnetization Broyden mixing: rms(total) = 0.54575E-02 rms(broyden)= 0.54566E-02 rms(prec ) = 0.77291E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7365 4.9436 2.5522 2.4611 1.0662 1.0662 1.2623 1.0839 1.0839 0.9230 0.9230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.76534755 -Hartree energ DENC = -2802.86139579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37054188 PAW double counting = 5719.97269641 -5658.51791215 entropy T*S EENTRO = 0.01689166 eigenvalues EBANDS = -563.82210949 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44078874 eV energy without entropy = -90.45768040 energy(sigma->0) = -90.44641929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1389301E-02 (-0.1036112E-03) number of electron 49.9999994 magnetization augmentation part 2.0414856 magnetization Broyden mixing: rms(total) = 0.36716E-02 rms(broyden)= 0.36657E-02 rms(prec ) = 0.51432E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8534 6.0047 2.9120 2.5638 1.8177 1.0185 1.0185 1.1165 1.1165 0.9759 0.9759 0.8671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.76534755 -Hartree energ DENC = -2802.76609036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35483262 PAW double counting = 5713.71717849 -5652.25784373 entropy T*S EENTRO = 0.01686172 eigenvalues EBANDS = -563.90761553 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44217804 eV energy without entropy = -90.45903977 energy(sigma->0) = -90.44779862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.7909776E-03 (-0.1347336E-04) number of electron 49.9999994 magnetization augmentation part 2.0414872 magnetization Broyden mixing: rms(total) = 0.32759E-02 rms(broyden)= 0.32757E-02 rms(prec ) = 0.40909E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8800 6.5070 3.0967 2.3441 2.3441 1.0357 1.0357 1.1398 1.1398 1.0077 1.0077 1.0160 0.8855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.76534755 -Hartree energ DENC = -2802.81011467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35264189 PAW double counting = 5714.53415587 -5653.07536115 entropy T*S EENTRO = 0.01688094 eigenvalues EBANDS = -563.86167065 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44296902 eV energy without entropy = -90.45984996 energy(sigma->0) = -90.44859600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3265919E-03 (-0.1035491E-04) number of electron 49.9999994 magnetization augmentation part 2.0413287 magnetization Broyden mixing: rms(total) = 0.14934E-02 rms(broyden)= 0.14924E-02 rms(prec ) = 0.19162E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9418 6.9741 3.5827 2.4907 2.3701 1.7067 1.0600 1.0600 1.1308 1.1308 0.9887 0.9887 0.8803 0.8803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.76534755 -Hartree energ DENC = -2802.76385476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34875270 PAW double counting = 5715.45498055 -5653.99555081 entropy T*S EENTRO = 0.01686910 eigenvalues EBANDS = -563.90499114 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44329561 eV energy without entropy = -90.46016471 energy(sigma->0) = -90.44891865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1520708E-03 (-0.6662023E-05) number of electron 49.9999994 magnetization augmentation part 2.0406443 magnetization Broyden mixing: rms(total) = 0.89856E-03 rms(broyden)= 0.89717E-03 rms(prec ) = 0.11181E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9277 7.2079 3.9975 2.6506 2.1781 1.8482 1.0463 1.0463 1.1141 1.1141 1.0845 1.0845 0.9804 0.8444 0.7902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.76534755 -Hartree energ DENC = -2802.82564268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35328062 PAW double counting = 5718.76972531 -5657.31141687 entropy T*S EENTRO = 0.01686139 eigenvalues EBANDS = -563.84675420 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44344768 eV energy without entropy = -90.46030907 energy(sigma->0) = -90.44906814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.3325300E-04 (-0.4444666E-06) number of electron 49.9999994 magnetization augmentation part 2.0406290 magnetization Broyden mixing: rms(total) = 0.93813E-03 rms(broyden)= 0.93804E-03 rms(prec ) = 0.11417E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9611 7.5609 4.1331 2.5360 2.3237 2.3237 1.0779 1.0779 1.1261 1.1261 1.3113 1.1070 1.1070 0.9245 0.8410 0.8410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.76534755 -Hartree energ DENC = -2802.82233277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35322666 PAW double counting = 5718.45771315 -5656.99949600 entropy T*S EENTRO = 0.01687182 eigenvalues EBANDS = -563.84996255 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44348094 eV energy without entropy = -90.46035275 energy(sigma->0) = -90.44910487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 409 total energy-change (2. order) :-0.3905591E-04 (-0.7994102E-06) number of electron 49.9999994 magnetization augmentation part 2.0406662 magnetization Broyden mixing: rms(total) = 0.56686E-03 rms(broyden)= 0.56675E-03 rms(prec ) = 0.72059E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9261 7.5894 4.3060 2.7843 2.7843 2.1129 1.0710 1.0710 1.4434 1.0549 1.0549 1.1073 1.1073 0.9226 0.8292 0.8292 0.7496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.76534755 -Hartree energ DENC = -2802.80950480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35282423 PAW double counting = 5717.08216606 -5655.62394515 entropy T*S EENTRO = 0.01687784 eigenvalues EBANDS = -563.86243691 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44351999 eV energy without entropy = -90.46039783 energy(sigma->0) = -90.44914594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.6372532E-05 (-0.6140058E-06) number of electron 49.9999994 magnetization augmentation part 2.0406662 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.76534755 -Hartree energ DENC = -2802.79731292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35210868 PAW double counting = 5716.72457210 -5655.26613003 entropy T*S EENTRO = 0.01686892 eigenvalues EBANDS = -563.87413185 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44352636 eV energy without entropy = -90.46039528 energy(sigma->0) = -90.44914934 -------------------------------------------------------------------------------------------------------- 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 -79.6968 2 -79.7339 3 -79.6467 4 -79.6155 5 -93.1108 6 -93.1311 7 -92.9638 8 -92.9058 9 -39.6425 10 -39.6329 11 -39.6717 12 -39.6486 13 -39.6181 14 -39.5694 15 -39.8257 16 -39.8257 17 -39.9541 18 -43.8679 E-fermi : -5.8133 XC(G=0): -2.6598 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1944 2.00000 2 -24.0119 2.00000 3 -23.6745 2.00000 4 -23.3433 2.00000 5 -14.1178 2.00000 6 -13.3912 2.00000 7 -12.6493 2.00000 8 -11.6099 2.00000 9 -10.6076 2.00000 10 -9.7139 2.00000 11 -9.4647 2.00000 12 -9.2512 2.00000 13 -9.0474 2.00000 14 -8.6093 2.00000 15 -8.4567 2.00000 16 -8.2213 2.00000 17 -7.9315 2.00000 18 -7.7601 2.00000 19 -7.1504 2.00000 20 -6.8796 2.00000 21 -6.7509 2.00000 22 -6.5645 2.00000 23 -6.3355 2.00139 24 -6.2139 2.01584 25 -5.9742 1.98251 26 -0.0259 0.00000 27 0.0319 0.00000 28 0.5312 0.00000 29 0.6617 0.00000 30 0.7145 0.00000 31 1.0801 0.00000 32 1.3722 0.00000 33 1.4955 0.00000 34 1.6363 0.00000 35 1.6373 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1950 2.00000 2 -24.0124 2.00000 3 -23.6749 2.00000 4 -23.3437 2.00000 5 -14.1180 2.00000 6 -13.3915 2.00000 7 -12.6499 2.00000 8 -11.6103 2.00000 9 -10.6072 2.00000 10 -9.7137 2.00000 11 -9.4674 2.00000 12 -9.2516 2.00000 13 -9.0472 2.00000 14 -8.6097 2.00000 15 -8.4567 2.00000 16 -8.2209 2.00000 17 -7.9325 2.00000 18 -7.7609 2.00000 19 -7.1526 2.00000 20 -6.8814 2.00000 21 -6.7514 2.00000 22 -6.5656 2.00000 23 -6.3382 2.00130 24 -6.2079 2.01743 25 -5.9800 1.99620 26 0.0111 0.00000 27 0.1160 0.00000 28 0.5794 0.00000 29 0.6710 0.00000 30 0.7728 0.00000 31 0.9279 0.00000 32 1.2290 0.00000 33 1.4292 0.00000 34 1.6285 0.00000 35 1.6890 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.268E+02 0.163E+03 0.557E+02 0.273E+02 -.177E+03 -.635E+02 -.432E+00 0.144E+02 0.776E+01 -.205E-03 -.705E-03 0.216E-03 -.525E+02 -.345E+02 0.143E+03 0.479E+02 0.291E+02 -.160E+03 0.465E+01 0.540E+01 0.173E+02 0.569E-03 0.190E-03 -.912E-03 0.134E+02 0.595E+02 -.136E+03 -.114E+01 -.624E+02 0.147E+03 -.123E+02 0.287E+01 -.114E+02 0.461E-04 -.312E-03 0.445E-03 0.102E+03 -.163E+03 0.280E+02 -.135E+03 0.171E+03 -.437E+02 0.335E+02 -.859E+01 0.156E+02 -.148E-02 0.101E-02 0.290E-04 0.106E+03 0.135E+03 0.110E+01 -.109E+03 -.137E+03 -.138E+01 0.286E+01 0.233E+01 0.280E+00 -.452E-03 -.333E-03 0.463E-03 -.156E+03 0.661E+02 0.155E+02 0.159E+03 -.671E+02 -.148E+02 -.375E+01 0.995E+00 -.687E+00 0.385E-03 0.271E-03 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(eV) --------------------------------------------------- free energy TOTEN = -90.4435263637 eV energy without entropy= -90.4603952797 energy(sigma->0) = -90.44914934 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.234 2.979 0.005 4.218 2 1.234 2.974 0.005 4.213 3 1.235 2.974 0.005 4.214 4 1.245 2.944 0.010 4.199 5 0.670 0.956 0.308 1.935 6 0.670 0.957 0.308 1.936 7 0.675 0.961 0.300 1.935 8 0.687 0.977 0.204 1.868 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.152 16 0.150 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.17 15.73 1.15 26.05 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 159.034 User time (sec): 158.122 System time (sec): 0.912 Elapsed time (sec): 159.214 Maximum memory used (kb): 883400. Average memory used (kb): N/A Minor page faults: 159333 Major page faults: 0 Voluntary context switches: 4080