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 05:15:39 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 0.465 0.255 0.477- 6 1.64 5 1.64 2 0.557 0.477 0.352- 6 1.64 8 1.65 3 0.325 0.376 0.673- 5 1.64 7 1.64 4 0.268 0.640 0.628- 18 0.97 7 1.65 5 0.327 0.251 0.567- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.598 0.336 0.427- 11 1.49 12 1.49 1 1.64 2 1.64 7 0.256 0.513 0.733- 13 1.49 14 1.49 3 1.64 4 1.65 8 0.538 0.640 0.362- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.327 0.124 0.644- 5 1.49 10 0.210 0.259 0.475- 5 1.49 11 0.667 0.250 0.327- 6 1.49 12 0.684 0.367 0.545- 6 1.49 13 0.109 0.494 0.751- 7 1.49 14 0.326 0.541 0.861- 7 1.49 15 0.401 0.678 0.318- 8 1.49 16 0.639 0.707 0.276- 8 1.49 17 0.557 0.685 0.504- 8 1.50 18 0.356 0.678 0.609- 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) 0.464683690 0.254956870 0.477144700 0.556580190 0.476777480 0.352382620 0.324961030 0.376357690 0.673308920 0.268282080 0.640113100 0.627981070 0.327254060 0.251130450 0.566880920 0.597723610 0.336201440 0.426892010 0.255847610 0.513096560 0.732986790 0.537827410 0.640103980 0.362164770 0.327139450 0.124182210 0.644207810 0.210342890 0.259445580 0.474768420 0.666658680 0.250137620 0.327397650 0.684149700 0.367226870 0.544559310 0.109444580 0.494178030 0.751025650 0.326132170 0.541022270 0.861379100 0.400791500 0.677615310 0.317891500 0.639454890 0.707297930 0.276353090 0.556705190 0.685105430 0.504299630 0.356107180 0.677569030 0.609433940 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) 0.46468369 0.25495687 0.47714470 0.55658019 0.47677748 0.35238262 0.32496103 0.37635769 0.67330892 0.26828208 0.64011310 0.62798107 0.32725406 0.25113045 0.56688092 0.59772361 0.33620144 0.42689201 0.25584761 0.51309656 0.73298679 0.53782741 0.64010398 0.36216477 0.32713945 0.12418221 0.64420781 0.21034289 0.25944558 0.47476842 0.66665868 0.25013762 0.32739765 0.68414970 0.36722687 0.54455931 0.10944458 0.49417803 0.75102565 0.32613217 0.54102227 0.86137910 0.40079150 0.67761531 0.31789150 0.63945489 0.70729793 0.27635309 0.55670519 0.68510543 0.50429963 0.35610718 0.67756903 0.60943394 position of ions in cartesian coordinates (Angst): 4.64683690 2.54956870 4.77144700 5.56580190 4.76777480 3.52382620 3.24961030 3.76357690 6.73308920 2.68282080 6.40113100 6.27981070 3.27254060 2.51130450 5.66880920 5.97723610 3.36201440 4.26892010 2.55847610 5.13096560 7.32986790 5.37827410 6.40103980 3.62164770 3.27139450 1.24182210 6.44207810 2.10342890 2.59445580 4.74768420 6.66658680 2.50137620 3.27397650 6.84149700 3.67226870 5.44559310 1.09444580 4.94178030 7.51025650 3.26132170 5.41022270 8.61379100 4.00791500 6.77615310 3.17891500 6.39454890 7.07297930 2.76353090 5.56705190 6.85105430 5.04299630 3.56107180 6.77569030 6.09433940 -------------------------------------------------------------------------------------------------------- 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 1336 Maximum index for augmentation-charges 4060 (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) : 0.3654433E+03 (-0.1429697E+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 = 838.18717984 -Hartree energ DENC = -2633.05859503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83310808 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00095469 eigenvalues EBANDS = -272.24416726 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.44329830 eV energy without entropy = 365.44234362 energy(sigma->0) = 365.44298008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 842 total energy-change (2. order) :-0.3622896E+03 (-0.3493123E+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 = 838.18717984 -Hartree energ DENC = -2633.05859503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83310808 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00265518 eigenvalues EBANDS = -634.53544748 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.15371858 eV energy without entropy = 3.15106340 energy(sigma->0) = 3.15283352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.9873901E+02 (-0.9838958E+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 = 838.18717984 -Hartree energ DENC = -2633.05859503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83310808 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02308045 eigenvalues EBANDS = -733.29488351 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.58529218 eV energy without entropy = -95.60837263 energy(sigma->0) = -95.59298566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.4626350E+01 (-0.4615496E+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 = 838.18717984 -Hartree energ DENC = -2633.05859503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83310808 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03067949 eigenvalues EBANDS = -737.92883234 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.21164197 eV energy without entropy = -100.24232146 energy(sigma->0) = -100.22186846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9337626E-01 (-0.9332505E-01) number of electron 49.9999919 magnetization augmentation part 2.6720830 magnetization Broyden mixing: rms(total) = 0.22197E+01 rms(broyden)= 0.22187E+01 rms(prec ) = 0.27297E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.18717984 -Hartree energ DENC = -2633.05859503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83310808 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03026805 eigenvalues EBANDS = -738.02179715 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.30501822 eV energy without entropy = -100.33528627 energy(sigma->0) = -100.31510757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8623739E+01 (-0.3099565E+01) number of electron 49.9999931 magnetization augmentation part 2.1084418 magnetization Broyden mixing: rms(total) = 0.11644E+01 rms(broyden)= 0.11641E+01 rms(prec ) = 0.12965E+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 = 838.18717984 -Hartree energ DENC = -2735.93928851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.60093324 PAW double counting = 3102.56877717 -3040.97992286 entropy T*S EENTRO = 0.02584218 eigenvalues EBANDS = -631.77995182 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.68127958 eV energy without entropy = -91.70712176 energy(sigma->0) = -91.68989364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.7988996E+00 (-0.1832117E+00) number of electron 49.9999932 magnetization augmentation part 2.0217543 magnetization Broyden mixing: rms(total) = 0.48386E+00 rms(broyden)= 0.48379E+00 rms(prec ) = 0.58871E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2643 1.1419 1.3867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.18717984 -Hartree energ DENC = -2761.96068259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.68451621 PAW double counting = 4719.17237232 -4657.69224397 entropy T*S EENTRO = 0.02455313 eigenvalues EBANDS = -606.93322606 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.88237994 eV energy without entropy = -90.90693306 energy(sigma->0) = -90.89056431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3743221E+00 (-0.5503872E-01) number of electron 49.9999932 magnetization augmentation part 2.0446744 magnetization Broyden mixing: rms(total) = 0.16708E+00 rms(broyden)= 0.16706E+00 rms(prec ) = 0.22614E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4680 2.1998 1.1021 1.1021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.18717984 -Hartree energ DENC = -2776.78440492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.92163756 PAW double counting = 5434.98278951 -5373.50316071 entropy T*S EENTRO = 0.02199038 eigenvalues EBANDS = -592.96924065 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.50805779 eV energy without entropy = -90.53004817 energy(sigma->0) = -90.51538792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8215815E-01 (-0.1312509E-01) number of electron 49.9999932 magnetization augmentation part 2.0480567 magnetization Broyden mixing: rms(total) = 0.42306E-01 rms(broyden)= 0.42284E-01 rms(prec ) = 0.83220E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5296 2.3880 1.1102 1.1102 1.5100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.18717984 -Hartree energ DENC = -2792.48851628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.94085892 PAW double counting = 5738.27655828 -5676.85195458 entropy T*S EENTRO = 0.02077993 eigenvalues EBANDS = -578.14595696 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42589964 eV energy without entropy = -90.44667957 energy(sigma->0) = -90.43282629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.4508706E-02 (-0.4724916E-02) number of electron 49.9999933 magnetization augmentation part 2.0370846 magnetization Broyden mixing: rms(total) = 0.32454E-01 rms(broyden)= 0.32440E-01 rms(prec ) = 0.54169E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5418 2.2541 2.2541 0.9316 1.1345 1.1345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.18717984 -Hartree energ DENC = -2801.02489872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30897543 PAW double counting = 5775.58632580 -5714.17716426 entropy T*S EENTRO = 0.01997249 eigenvalues EBANDS = -569.95693271 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42139094 eV energy without entropy = -90.44136342 energy(sigma->0) = -90.42804843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4258956E-02 (-0.8549157E-03) number of electron 49.9999932 magnetization augmentation part 2.0412359 magnetization Broyden mixing: rms(total) = 0.11546E-01 rms(broyden)= 0.11542E-01 rms(prec ) = 0.30476E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5472 2.6565 1.9810 1.0043 1.2288 1.2064 1.2064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.18717984 -Hartree energ DENC = -2801.57628533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.23255143 PAW double counting = 5716.34294810 -5654.89744373 entropy T*S EENTRO = 0.01978054 eigenvalues EBANDS = -569.36953193 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42564989 eV energy without entropy = -90.44543043 energy(sigma->0) = -90.43224340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.3157393E-02 (-0.6202191E-03) number of electron 49.9999932 magnetization augmentation part 2.0441525 magnetization Broyden mixing: rms(total) = 0.13049E-01 rms(broyden)= 0.13042E-01 rms(prec ) = 0.23034E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5110 2.6155 2.6155 0.9568 1.1361 1.1361 1.0585 1.0585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.18717984 -Hartree energ DENC = -2804.23540290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32204177 PAW double counting = 5722.26920323 -5660.81570784 entropy T*S EENTRO = 0.01942010 eigenvalues EBANDS = -566.81069268 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42880728 eV energy without entropy = -90.44822739 energy(sigma->0) = -90.43528065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.2543637E-02 (-0.1588533E-03) number of electron 49.9999932 magnetization augmentation part 2.0421266 magnetization Broyden mixing: rms(total) = 0.77201E-02 rms(broyden)= 0.77183E-02 rms(prec ) = 0.14621E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6374 3.2537 2.5818 1.9321 0.9305 1.0909 1.0909 1.1098 1.1098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.18717984 -Hartree energ DENC = -2805.22248262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32012040 PAW double counting = 5707.28947610 -5645.83403041 entropy T*S EENTRO = 0.01927929 eigenvalues EBANDS = -565.82604471 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43135092 eV energy without entropy = -90.45063022 energy(sigma->0) = -90.43777735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.3307847E-02 (-0.1609989E-03) number of electron 49.9999932 magnetization augmentation part 2.0407255 magnetization Broyden mixing: rms(total) = 0.75220E-02 rms(broyden)= 0.75188E-02 rms(prec ) = 0.10677E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6983 4.2893 2.4227 2.4227 1.1590 1.1590 1.0401 0.8794 0.9564 0.9564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.18717984 -Hartree energ DENC = -2806.69079174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35728843 PAW double counting = 5716.65190775 -5655.19619973 entropy T*S EENTRO = 0.01904602 eigenvalues EBANDS = -564.39824052 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43465877 eV energy without entropy = -90.45370478 energy(sigma->0) = -90.44100744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) :-0.1412376E-02 (-0.2741544E-04) number of electron 49.9999932 magnetization augmentation part 2.0400772 magnetization Broyden mixing: rms(total) = 0.56258E-02 rms(broyden)= 0.56251E-02 rms(prec ) = 0.79370E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7103 4.7655 2.4947 2.4947 1.0670 1.0670 1.1146 1.1146 1.0977 0.9434 0.9434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.18717984 -Hartree energ DENC = -2807.14000561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36935039 PAW double counting = 5718.50699830 -5657.05299437 entropy T*S EENTRO = 0.01895627 eigenvalues EBANDS = -563.96070715 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43607114 eV energy without entropy = -90.45502741 energy(sigma->0) = -90.44238990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1381157E-02 (-0.1179476E-03) number of electron 49.9999932 magnetization augmentation part 2.0423820 magnetization Broyden mixing: rms(total) = 0.40434E-02 rms(broyden)= 0.40370E-02 rms(prec ) = 0.56286E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8154 5.7211 2.6977 2.6977 1.7056 1.0412 1.0412 1.1008 1.1008 0.9988 0.9988 0.8652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.18717984 -Hartree energ DENC = -2807.02211128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35289423 PAW double counting = 5712.23708370 -5650.77894686 entropy T*S EENTRO = 0.01900849 eigenvalues EBANDS = -564.06771162 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43745230 eV energy without entropy = -90.45646079 energy(sigma->0) = -90.44378847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.8089649E-03 (-0.1598541E-04) number of electron 49.9999932 magnetization augmentation part 2.0421846 magnetization Broyden mixing: rms(total) = 0.34077E-02 rms(broyden)= 0.34074E-02 rms(prec ) = 0.42364E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8239 6.2489 2.9145 2.2686 2.2686 1.0162 1.0162 1.1018 1.1018 1.0522 1.0522 0.9709 0.8743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.18717984 -Hartree energ DENC = -2807.11572535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35309051 PAW double counting = 5713.35607748 -5651.89941987 entropy T*S EENTRO = 0.01901281 eigenvalues EBANDS = -563.97362787 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43826127 eV energy without entropy = -90.45727408 energy(sigma->0) = -90.44459887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2734440E-03 (-0.4959762E-05) number of electron 49.9999932 magnetization augmentation part 2.0422139 magnetization Broyden mixing: rms(total) = 0.23916E-02 rms(broyden)= 0.23914E-02 rms(prec ) = 0.30422E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9499 7.0023 3.6134 2.5637 2.1209 1.7825 1.0747 1.0747 1.1275 1.1275 1.0381 1.0381 0.8930 0.8930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.18717984 -Hartree energ DENC = -2807.04776253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34754133 PAW double counting = 5713.06163106 -5651.60401056 entropy T*S EENTRO = 0.01896976 eigenvalues EBANDS = -564.03723481 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43853471 eV energy without entropy = -90.45750447 energy(sigma->0) = -90.44485796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) :-0.2432068E-03 (-0.1295963E-04) number of electron 49.9999932 magnetization augmentation part 2.0413566 magnetization Broyden mixing: rms(total) = 0.90195E-03 rms(broyden)= 0.89912E-03 rms(prec ) = 0.11295E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8978 7.1190 3.9327 2.5959 2.1524 1.6036 1.0584 1.0584 1.0925 1.0925 1.1331 1.1331 0.9628 0.8570 0.7774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.18717984 -Hartree energ DENC = -2807.12815098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35275453 PAW double counting = 5718.02503756 -5656.56858296 entropy T*S EENTRO = 0.01892399 eigenvalues EBANDS = -563.96109110 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43877792 eV energy without entropy = -90.45770191 energy(sigma->0) = -90.44508592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) :-0.2568156E-04 (-0.1843884E-05) number of electron 49.9999932 magnetization augmentation part 2.0414214 magnetization Broyden mixing: rms(total) = 0.93246E-03 rms(broyden)= 0.93231E-03 rms(prec ) = 0.11365E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8683 7.2787 3.9346 2.6307 2.1021 1.7804 1.1020 1.1020 1.1652 1.1652 1.1681 1.1681 0.9721 0.8564 0.7991 0.7991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.18717984 -Hartree energ DENC = -2807.11322905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35178119 PAW double counting = 5717.12087027 -5655.66420637 entropy T*S EENTRO = 0.01894038 eigenvalues EBANDS = -563.97529106 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43880360 eV energy without entropy = -90.45774398 energy(sigma->0) = -90.44511706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 418 total energy-change (2. order) :-0.3914756E-04 (-0.7983146E-06) number of electron 49.9999932 magnetization augmentation part 2.0414523 magnetization Broyden mixing: rms(total) = 0.81035E-03 rms(broyden)= 0.81024E-03 rms(prec ) = 0.10225E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8836 7.4579 4.1860 2.5136 2.5136 2.0757 1.1062 1.1062 1.0502 1.0502 1.2616 1.1421 1.1421 0.9108 0.9108 0.9057 0.8044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.18717984 -Hartree energ DENC = -2807.11449373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35218256 PAW double counting = 5716.34445657 -5654.88796777 entropy T*S EENTRO = 0.01895996 eigenvalues EBANDS = -563.97431136 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43884275 eV energy without entropy = -90.45780270 energy(sigma->0) = -90.44516273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 468 total energy-change (2. order) :-0.2176620E-04 (-0.4768151E-06) number of electron 49.9999932 magnetization augmentation part 2.0414472 magnetization Broyden mixing: rms(total) = 0.47283E-03 rms(broyden)= 0.47276E-03 rms(prec ) = 0.59917E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8932 7.6162 4.5116 2.7350 2.7350 2.1473 1.4820 1.0908 1.0908 1.1106 1.1106 1.1017 1.1017 0.9467 0.9467 0.8653 0.8653 0.7274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.18717984 -Hartree energ DENC = -2807.10103774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35157418 PAW double counting = 5715.65344485 -5654.19683872 entropy T*S EENTRO = 0.01895644 eigenvalues EBANDS = -563.98729455 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43886451 eV energy without entropy = -90.45782096 energy(sigma->0) = -90.44518333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.5560124E-05 (-0.9617090E-06) number of electron 49.9999932 magnetization augmentation part 2.0414472 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.18717984 -Hartree energ DENC = -2807.09141205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35103812 PAW double counting = 5715.43256327 -5653.97572702 entropy T*S EENTRO = 0.01894582 eigenvalues EBANDS = -563.99660925 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43887007 eV energy without entropy = -90.45781589 energy(sigma->0) = -90.44518535 -------------------------------------------------------------------------------------------------------- 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 -79.7121 2 -79.7416 3 -79.6678 4 -79.5735 5 -93.1445 6 -93.1375 7 -92.9443 8 -92.9143 9 -39.6716 10 -39.6797 11 -39.6668 12 -39.6490 13 -39.5903 14 -39.5329 15 -39.8294 16 -39.8433 17 -39.9596 18 -43.8496 E-fermi : -5.8260 XC(G=0): -2.6589 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1980 2.00000 2 -24.0014 2.00000 3 -23.6733 2.00000 4 -23.3539 2.00000 5 -14.1274 2.00000 6 -13.4066 2.00000 7 -12.6496 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0.197E+02 0.919E+01 0.236E+02 -.889E-03 0.226E-02 0.310E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.64684 2.54957 4.77145 -0.084311 -0.031533 0.031670 5.56580 4.76777 3.52383 0.001226 -0.000219 0.002468 3.24961 3.76358 6.73309 0.010967 -0.164255 -0.085706 2.68282 6.40113 6.27981 0.025969 0.006591 -0.012135 3.27254 2.51130 5.66881 0.034646 0.075262 0.050390 5.97724 3.36201 4.26892 0.051531 0.040745 -0.022859 2.55848 5.13097 7.32987 -0.035015 0.101484 0.034256 5.37827 6.40104 3.62165 0.042782 -0.034426 0.004237 3.27139 1.24182 6.44208 0.002406 -0.008497 -0.007328 2.10343 2.59446 4.74768 0.007307 0.011703 0.012067 6.66659 2.50138 3.27398 -0.007276 0.021272 0.013677 6.84150 3.67227 5.44559 -0.015398 -0.001733 -0.017569 1.09445 4.94178 7.51026 0.032000 -0.011374 -0.016356 3.26132 5.41022 8.61379 -0.008591 0.002624 -0.017992 4.00791 6.77615 3.17892 -0.018032 -0.009716 -0.016916 6.39455 7.07298 2.76353 0.002419 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2.944 0.010 4.200 5 0.670 0.955 0.306 1.932 6 0.670 0.957 0.309 1.936 7 0.674 0.961 0.301 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 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 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 1.14 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): 164.020 User time (sec): 162.728 System time (sec): 1.292 Elapsed time (sec): 164.268 Maximum memory used (kb): 890996. Average memory used (kb): N/A Minor page faults: 181609 Major page faults: 0 Voluntary context switches: 4645