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 06:51:26 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 0.478- 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 0.675 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) 0.463124130 0.257969470 0.478497270 0.556024510 0.477294880 0.349795620 0.322532460 0.372834180 0.679090690 0.269897250 0.636679160 0.625881710 0.327111630 0.250424300 0.569782630 0.596526740 0.337584200 0.426187220 0.254139050 0.512508680 0.733566340 0.539641720 0.640789300 0.359646750 0.330075140 0.121815820 0.644395890 0.209649920 0.259471890 0.478566230 0.664905140 0.250410800 0.327577120 0.683567370 0.369839760 0.542808380 0.107527780 0.494036270 0.750023430 0.322795390 0.543303720 0.861976180 0.405064450 0.679430040 0.310346920 0.645665490 0.707237140 0.278123170 0.553621060 0.685391600 0.502600750 0.358216660 0.675496560 0.612191570 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) 0.46312413 0.25796947 0.47849727 0.55602451 0.47729488 0.34979562 0.32253246 0.37283418 0.67909069 0.26989725 0.63667916 0.62588171 0.32711163 0.25042430 0.56978263 0.59652674 0.33758420 0.42618722 0.25413905 0.51250868 0.73356634 0.53964172 0.64078930 0.35964675 0.33007514 0.12181582 0.64439589 0.20964992 0.25947189 0.47856623 0.66490514 0.25041080 0.32757712 0.68356737 0.36983976 0.54280838 0.10752778 0.49403627 0.75002343 0.32279539 0.54330372 0.86197618 0.40506445 0.67943004 0.31034692 0.64566549 0.70723714 0.27812317 0.55362106 0.68539160 0.50260075 0.35821666 0.67549656 0.61219157 position of ions in cartesian coordinates (Angst): 4.63124130 2.57969470 4.78497270 5.56024510 4.77294880 3.49795620 3.22532460 3.72834180 6.79090690 2.69897250 6.36679160 6.25881710 3.27111630 2.50424300 5.69782630 5.96526740 3.37584200 4.26187220 2.54139050 5.12508680 7.33566340 5.39641720 6.40789300 3.59646750 3.30075140 1.21815820 6.44395890 2.09649920 2.59471890 4.78566230 6.64905140 2.50410800 3.27577120 6.83567370 3.69839760 5.42808380 1.07527780 4.94036270 7.50023430 3.22795390 5.43303720 8.61976180 4.05064450 6.79430040 3.10346920 6.45665490 7.07237140 2.78123170 5.53621060 6.85391600 5.02600750 3.58216660 6.75496560 6.12191570 -------------------------------------------------------------------------------------------------------- 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) : 0.3654008E+03 (-0.1429780E+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 = 833.95016116 -Hartree energ DENC = -2628.76104195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83419370 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00156303 eigenvalues EBANDS = -272.34890830 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.40078563 eV energy without entropy = 365.39922259 energy(sigma->0) = 365.40026462 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3621860E+03 (-0.3491116E+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 = 833.95016116 -Hartree energ DENC = -2628.76104195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83419370 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00261173 eigenvalues EBANDS = -634.53597736 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.21476526 eV energy without entropy = 3.21215353 energy(sigma->0) = 3.21389469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.9863463E+02 (-0.9829066E+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 = 833.95016116 -Hartree energ DENC = -2628.76104195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83419370 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02102336 eigenvalues EBANDS = -733.18902054 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.41986628 eV energy without entropy = -95.44088964 energy(sigma->0) = -95.42687407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4797053E+01 (-0.4785361E+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 = 833.95016116 -Hartree energ DENC = -2628.76104195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83419370 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03109359 eigenvalues EBANDS = -737.99614383 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.21691934 eV energy without entropy = -100.24801293 energy(sigma->0) = -100.22728387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9586488E-01 (-0.9581395E-01) number of electron 49.9999996 magnetization augmentation part 2.6707242 magnetization Broyden mixing: rms(total) = 0.22195E+01 rms(broyden)= 0.22185E+01 rms(prec ) = 0.27295E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.95016116 -Hartree energ DENC = -2628.76104195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83419370 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03066999 eigenvalues EBANDS = -738.09158510 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.31278422 eV energy without entropy = -100.34345420 energy(sigma->0) = -100.32300754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8619969E+01 (-0.3091856E+01) number of electron 49.9999996 magnetization augmentation part 2.1076418 magnetization Broyden mixing: rms(total) = 0.11663E+01 rms(broyden)= 0.11659E+01 rms(prec ) = 0.12985E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1676 1.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.95016116 -Hartree energ DENC = -2731.65198953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.60128110 PAW double counting = 3102.91330453 -3041.32404552 entropy T*S EENTRO = 0.02331968 eigenvalues EBANDS = -631.83999761 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.69281499 eV energy without entropy = -91.71613467 energy(sigma->0) = -91.70058822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8037434E+00 (-0.1829320E+00) number of electron 49.9999996 magnetization augmentation part 2.0210008 magnetization Broyden mixing: rms(total) = 0.48373E+00 rms(broyden)= 0.48366E+00 rms(prec ) = 0.58887E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2633 1.1418 1.3847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.95016116 -Hartree energ DENC = -2757.69016416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.68660858 PAW double counting = 4722.79164221 -4661.31094587 entropy T*S EENTRO = 0.02121255 eigenvalues EBANDS = -606.97273722 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.88907157 eV energy without entropy = -90.91028411 energy(sigma->0) = -90.89614242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3759188E+00 (-0.5529071E-01) number of electron 49.9999996 magnetization augmentation part 2.0441858 magnetization Broyden mixing: rms(total) = 0.16722E+00 rms(broyden)= 0.16721E+00 rms(prec ) = 0.22651E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4686 2.2035 1.1012 1.1012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.95016116 -Hartree energ DENC = -2772.51734757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.92334738 PAW double counting = 5436.82598120 -5375.34619363 entropy T*S EENTRO = 0.01943432 eigenvalues EBANDS = -593.00368681 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.51315276 eV energy without entropy = -90.53258708 energy(sigma->0) = -90.51963086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8267166E-01 (-0.1327715E-01) number of electron 49.9999996 magnetization augmentation part 2.0473788 magnetization Broyden mixing: rms(total) = 0.42235E-01 rms(broyden)= 0.42212E-01 rms(prec ) = 0.83320E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5360 2.3945 1.1077 1.1077 1.5340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.95016116 -Hartree energ DENC = -2788.33845400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.95062755 PAW double counting = 5743.60109896 -5682.17687233 entropy T*S EENTRO = 0.01860276 eigenvalues EBANDS = -578.07079639 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43048109 eV energy without entropy = -90.44908385 energy(sigma->0) = -90.43668201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.4559688E-02 (-0.4703444E-02) number of electron 49.9999996 magnetization augmentation part 2.0362859 magnetization Broyden mixing: rms(total) = 0.32106E-01 rms(broyden)= 0.32092E-01 rms(prec ) = 0.53541E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5511 2.2919 2.2919 0.9207 1.1254 1.1254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.95016116 -Hartree energ DENC = -2797.10267892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32571345 PAW double counting = 5781.37830789 -5719.96886007 entropy T*S EENTRO = 0.01807278 eigenvalues EBANDS = -569.66178889 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42592140 eV energy without entropy = -90.44399418 energy(sigma->0) = -90.43194566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4027117E-02 (-0.7451555E-03) number of electron 49.9999996 magnetization augmentation part 2.0395028 magnetization Broyden mixing: rms(total) = 0.12340E-01 rms(broyden)= 0.12338E-01 rms(prec ) = 0.30650E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5525 2.6696 1.9480 1.0086 1.2316 1.2286 1.2286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.95016116 -Hartree energ DENC = -2797.72907539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.25599900 PAW double counting = 5724.25427842 -5662.80991573 entropy T*S EENTRO = 0.01773787 eigenvalues EBANDS = -569.00428505 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42994852 eV energy without entropy = -90.44768639 energy(sigma->0) = -90.43586115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3519847E-02 (-0.6844904E-03) number of electron 49.9999996 magnetization augmentation part 2.0437259 magnetization Broyden mixing: rms(total) = 0.13519E-01 rms(broyden)= 0.13510E-01 rms(prec ) = 0.23258E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5076 2.6019 2.6019 0.9534 1.1209 1.1209 1.0770 1.0770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.95016116 -Hartree energ DENC = -2800.14782070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33084734 PAW double counting = 5725.66404807 -5664.20834298 entropy T*S EENTRO = 0.01733109 eigenvalues EBANDS = -566.67484354 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43346837 eV energy without entropy = -90.45079946 energy(sigma->0) = -90.43924540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.2375849E-02 (-0.1727082E-03) number of electron 49.9999996 magnetization augmentation part 2.0416400 magnetization Broyden mixing: rms(total) = 0.74783E-02 rms(broyden)= 0.74764E-02 rms(prec ) = 0.14499E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6317 3.2530 2.5732 1.9379 0.9250 1.0852 1.0852 1.0970 1.0970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.95016116 -Hartree energ DENC = -2801.07959485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32740184 PAW double counting = 5710.87590380 -5649.41966335 entropy T*S EENTRO = 0.01729781 eigenvalues EBANDS = -565.74250182 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43584422 eV energy without entropy = -90.45314203 energy(sigma->0) = -90.44161015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3130422E-02 (-0.1435713E-03) number of electron 49.9999996 magnetization augmentation part 2.0402525 magnetization Broyden mixing: rms(total) = 0.67568E-02 rms(broyden)= 0.67537E-02 rms(prec ) = 0.10002E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7044 4.3567 2.4170 2.4170 1.1468 1.1468 1.0648 0.8871 0.9516 0.9516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.95016116 -Hartree energ DENC = -2802.48348615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36101346 PAW double counting = 5719.37194592 -5657.91587947 entropy T*S EENTRO = 0.01712946 eigenvalues EBANDS = -564.37501022 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43897464 eV energy without entropy = -90.45610410 energy(sigma->0) = -90.44468446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1708057E-02 (-0.3170141E-04) number of electron 49.9999996 magnetization augmentation part 2.0393334 magnetization Broyden mixing: rms(total) = 0.54831E-02 rms(broyden)= 0.54822E-02 rms(prec ) = 0.77584E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7355 4.9378 2.5452 2.4674 1.0660 1.0660 1.2573 1.0855 1.0855 0.9222 0.9222 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.95016116 -Hartree energ DENC = -2803.00522002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37609124 PAW double counting = 5723.43016993 -5661.97652832 entropy T*S EENTRO = 0.01702038 eigenvalues EBANDS = -563.86752826 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44068270 eV energy without entropy = -90.45770308 energy(sigma->0) = -90.44635616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1387195E-02 (-0.1040720E-03) number of electron 49.9999996 magnetization augmentation part 2.0415776 magnetization Broyden mixing: rms(total) = 0.36682E-02 rms(broyden)= 0.36623E-02 rms(prec ) = 0.51426E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8523 6.0003 2.9062 2.5651 1.8162 1.0192 1.0192 1.1161 1.1161 0.9750 0.9750 0.8673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.95016116 -Hartree energ DENC = -2802.90920487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36034429 PAW double counting = 5717.14467242 -5655.68649394 entropy T*S EENTRO = 0.01698939 eigenvalues EBANDS = -563.95368953 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44206989 eV energy without entropy = -90.45905928 energy(sigma->0) = -90.44773302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.7937409E-03 (-0.1351532E-04) number of electron 49.9999996 magnetization augmentation part 2.0415761 magnetization Broyden mixing: rms(total) = 0.32775E-02 rms(broyden)= 0.32773E-02 rms(prec ) = 0.40914E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8806 6.5079 3.0978 2.3457 2.3457 1.0363 1.0363 1.1395 1.1395 1.0079 1.0079 1.0180 0.8843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.95016116 -Hartree energ DENC = -2802.95359577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35815011 PAW double counting = 5717.95525963 -5656.49764848 entropy T*S EENTRO = 0.01700867 eigenvalues EBANDS = -563.90735015 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44286363 eV energy without entropy = -90.45987230 energy(sigma->0) = -90.44853319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3292496E-03 (-0.1027766E-04) number of electron 49.9999996 magnetization augmentation part 2.0414257 magnetization Broyden mixing: rms(total) = 0.15156E-02 rms(broyden)= 0.15146E-02 rms(prec ) = 0.19421E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9436 6.9792 3.5910 2.5015 2.3513 1.7190 1.0604 1.0604 1.1314 1.1314 0.9891 0.9891 0.8814 0.8814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.95016116 -Hartree energ DENC = -2802.90625041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35416003 PAW double counting = 5718.86439672 -5657.40613214 entropy T*S EENTRO = 0.01699595 eigenvalues EBANDS = -563.95167539 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44319288 eV energy without entropy = -90.46018883 energy(sigma->0) = -90.44885820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.1522447E-03 (-0.6900670E-05) number of electron 49.9999996 magnetization augmentation part 2.0407263 magnetization Broyden mixing: rms(total) = 0.91744E-03 rms(broyden)= 0.91601E-03 rms(prec ) = 0.11418E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9280 7.2084 4.0024 2.6505 2.1746 1.8514 1.0474 1.0474 1.1142 1.1142 1.0843 1.0843 0.9806 0.8439 0.7885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.95016116 -Hartree energ DENC = -2802.97046479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35885934 PAW double counting = 5722.27102403 -5660.81391067 entropy T*S EENTRO = 0.01698830 eigenvalues EBANDS = -563.89115370 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44334513 eV energy without entropy = -90.46033343 energy(sigma->0) = -90.44900789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.3271378E-04 (-0.4563721E-06) number of electron 49.9999996 magnetization augmentation part 2.0407171 magnetization Broyden mixing: rms(total) = 0.93733E-03 rms(broyden)= 0.93725E-03 rms(prec ) = 0.11398E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9605 7.5487 4.1319 2.5218 2.3369 2.3369 1.0790 1.0790 1.1266 1.1266 1.2930 1.1094 1.1094 0.9265 0.8407 0.8407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.95016116 -Hartree energ DENC = -2802.96560290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35869898 PAW double counting = 5721.91586763 -5660.45881984 entropy T*S EENTRO = 0.01699872 eigenvalues EBANDS = -563.89583279 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44337784 eV energy without entropy = -90.46037656 energy(sigma->0) = -90.44904408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 409 total energy-change (2. order) :-0.3924663E-04 (-0.8084505E-06) number of electron 49.9999996 magnetization augmentation part 2.0407603 magnetization Broyden mixing: rms(total) = 0.56470E-03 rms(broyden)= 0.56459E-03 rms(prec ) = 0.71757E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9246 7.5826 4.3001 2.7787 2.7787 2.1160 1.0724 1.0724 1.4388 1.0538 1.0538 1.1066 1.1066 0.9220 0.8297 0.8297 0.7514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.95016116 -Hartree energ DENC = -2802.95247193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35827893 PAW double counting = 5720.52589706 -5659.06883836 entropy T*S EENTRO = 0.01700512 eigenvalues EBANDS = -563.90860027 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44341709 eV energy without entropy = -90.46042221 energy(sigma->0) = -90.44908546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.6190836E-05 (-0.5928273E-06) number of electron 49.9999996 magnetization augmentation part 2.0407603 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.95016116 -Hartree energ DENC = -2802.94081691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35759271 PAW double counting = 5720.17675942 -5658.71948870 entropy T*S EENTRO = 0.01699609 eigenvalues EBANDS = -563.91977824 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44342328 eV energy without entropy = -90.46041937 energy(sigma->0) = -90.44908864 -------------------------------------------------------------------------------------------------------- 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 -79.7013 2 -79.7347 3 -79.6464 4 -79.6141 5 -93.1119 6 -93.1319 7 -92.9589 8 -92.9060 9 -39.6453 10 -39.6359 11 -39.6744 12 -39.6510 13 -39.6139 14 -39.5660 15 -39.8292 16 -39.8238 17 -39.9536 18 -43.8629 E-fermi : -5.8144 XC(G=0): -2.6596 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1952 2.00000 2 -24.0127 2.00000 3 -23.6749 2.00000 4 -23.3455 2.00000 5 -14.1202 2.00000 6 -13.3914 2.00000 7 -12.6507 2.00000 8 -11.6110 2.00000 9 -10.6090 2.00000 10 -9.7146 2.00000 11 -9.4670 2.00000 12 -9.2513 2.00000 13 -9.0484 2.00000 14 -8.6096 2.00000 15 -8.4569 2.00000 16 -8.2224 2.00000 17 -7.9336 2.00000 18 -7.7618 2.00000 19 -7.1505 2.00000 20 -6.8811 2.00000 21 -6.7514 2.00000 22 -6.5647 2.00000 23 -6.3354 2.00143 24 -6.2132 2.01630 25 -5.9751 1.98192 26 -0.0257 0.00000 27 0.0317 0.00000 28 0.5310 0.00000 29 0.6619 0.00000 30 0.7155 0.00000 31 1.0800 0.00000 32 1.3727 0.00000 33 1.4952 0.00000 34 1.6370 0.00000 35 1.6376 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1958 2.00000 2 -24.0133 2.00000 3 -23.6753 2.00000 4 -23.3460 2.00000 5 -14.1204 2.00000 6 -13.3917 2.00000 7 -12.6512 2.00000 8 -11.6113 2.00000 9 -10.6086 2.00000 10 -9.7144 2.00000 11 -9.4696 2.00000 12 -9.2516 2.00000 13 -9.0482 2.00000 14 -8.6100 2.00000 15 -8.4570 2.00000 16 -8.2220 2.00000 17 -7.9346 2.00000 18 -7.7626 2.00000 19 -7.1527 2.00000 20 -6.8829 2.00000 21 -6.7519 2.00000 22 -6.5658 2.00000 23 -6.3381 2.00134 24 -6.2073 2.01791 25 -5.9809 1.99571 26 0.0107 0.00000 27 0.1163 0.00000 28 0.5798 0.00000 29 0.6708 0.00000 30 0.7737 0.00000 31 0.9281 0.00000 32 1.2291 0.00000 33 1.4291 0.00000 34 1.6290 0.00000 35 1.6899 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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(eV) --------------------------------------------------- free energy TOTEN = -90.4434232784 eV energy without entropy= -90.4604193705 energy(sigma->0) = -90.44908864 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.980 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 0.309 1.936 7 0.675 0.961 0.300 1.936 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 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.151 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 0.152 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): 157.713 User time (sec): 156.969 System time (sec): 0.744 Elapsed time (sec): 157.731 Maximum memory used (kb): 894020. Average memory used (kb): N/A Minor page faults: 180188 Major page faults: 0 Voluntary context switches: 2360