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 03:12:05 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 0.464 0.245 0.486- 5 1.63 6 1.64 2 0.531 0.495 0.412- 6 1.63 8 1.65 3 0.309 0.353 0.680- 7 1.64 5 1.65 4 0.317 0.596 0.573- 18 0.96 7 1.65 5 0.327 0.228 0.573- 9 1.48 10 1.49 1 1.63 3 1.65 6 0.586 0.345 0.441- 11 1.49 12 1.50 2 1.63 1 1.64 7 0.266 0.509 0.704- 14 1.49 13 1.49 3 1.64 4 1.65 8 0.544 0.659 0.402- 15 1.48 16 1.49 17 1.49 2 1.65 9 0.334 0.104 0.654- 5 1.48 10 0.213 0.224 0.478- 5 1.49 11 0.647 0.284 0.320- 6 1.49 12 0.690 0.351 0.549- 6 1.50 13 0.118 0.524 0.719- 7 1.49 14 0.342 0.555 0.823- 7 1.49 15 0.417 0.733 0.406- 8 1.48 16 0.601 0.689 0.268- 8 1.49 17 0.638 0.708 0.508- 8 1.49 18 0.268 0.669 0.534- 4 0.96 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) 0.464419320 0.244906230 0.486212010 0.530893610 0.495486710 0.411779540 0.308602440 0.352514590 0.679837050 0.317240640 0.596074840 0.573222130 0.327025170 0.228085660 0.573034040 0.586403320 0.344918700 0.441363200 0.265902600 0.509326440 0.704043240 0.544472760 0.659468730 0.402050570 0.333701210 0.103932620 0.654121820 0.212675890 0.224344340 0.477652580 0.646556420 0.283542020 0.319725090 0.689878430 0.351448240 0.549473710 0.117898580 0.524090420 0.718996560 0.341941530 0.555418950 0.823354190 0.416583740 0.733308790 0.405895160 0.600819420 0.688766990 0.267721610 0.637528380 0.707951520 0.508136280 0.267542600 0.668932100 0.534439260 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) 0.46441932 0.24490623 0.48621201 0.53089361 0.49548671 0.41177954 0.30860244 0.35251459 0.67983705 0.31724064 0.59607484 0.57322213 0.32702517 0.22808566 0.57303404 0.58640332 0.34491870 0.44136320 0.26590260 0.50932644 0.70404324 0.54447276 0.65946873 0.40205057 0.33370121 0.10393262 0.65412182 0.21267589 0.22434434 0.47765258 0.64655642 0.28354202 0.31972509 0.68987843 0.35144824 0.54947371 0.11789858 0.52409042 0.71899656 0.34194153 0.55541895 0.82335419 0.41658374 0.73330879 0.40589516 0.60081942 0.68876699 0.26772161 0.63752838 0.70795152 0.50813628 0.26754260 0.66893210 0.53443926 position of ions in cartesian coordinates (Angst): 4.64419320 2.44906230 4.86212010 5.30893610 4.95486710 4.11779540 3.08602440 3.52514590 6.79837050 3.17240640 5.96074840 5.73222130 3.27025170 2.28085660 5.73034040 5.86403320 3.44918700 4.41363200 2.65902600 5.09326440 7.04043240 5.44472760 6.59468730 4.02050570 3.33701210 1.03932620 6.54121820 2.12675890 2.24344340 4.77652580 6.46556420 2.83542020 3.19725090 6.89878430 3.51448240 5.49473710 1.17898580 5.24090420 7.18996560 3.41941530 5.55418950 8.23354190 4.16583740 7.33308790 4.05895160 6.00819420 6.88766990 2.67721610 6.37528380 7.07951520 5.08136280 2.67542600 6.68932100 5.34439260 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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 1344 Maximum index for augmentation-charges 4063 (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 : 640 total energy-change (2. order) : 0.3651342E+03 (-0.1435589E+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 = 996.95252563 -Hartree energ DENC = -2789.80476035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06011413 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01743578 eigenvalues EBANDS = -274.78108321 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.13417841 eV energy without entropy = 365.15161419 energy(sigma->0) = 365.13999034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 866 total energy-change (2. order) :-0.3628997E+03 (-0.3490670E+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 = 996.95252563 -Hartree energ DENC = -2789.80476035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06011413 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00247128 eigenvalues EBANDS = -637.70071267 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.23445602 eV energy without entropy = 2.23198473 energy(sigma->0) = 2.23363225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.9789470E+02 (-0.9758121E+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 = 996.95252563 -Hartree energ DENC = -2789.80476035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06011413 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02277770 eigenvalues EBANDS = -735.61572355 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.66024846 eV energy without entropy = -95.68302615 energy(sigma->0) = -95.66784102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4436014E+01 (-0.4423505E+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 = 996.95252563 -Hartree energ DENC = -2789.80476035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06011413 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02701149 eigenvalues EBANDS = -740.05597117 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.09626227 eV energy without entropy = -100.12327376 energy(sigma->0) = -100.10526610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8500137E-01 (-0.8496689E-01) number of electron 49.9999968 magnetization augmentation part 2.6816525 magnetization Broyden mixing: rms(total) = 0.22298E+01 rms(broyden)= 0.22288E+01 rms(prec ) = 0.27416E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.95252563 -Hartree energ DENC = -2789.80476035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06011413 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02655647 eigenvalues EBANDS = -740.14051751 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.18126364 eV energy without entropy = -100.20782010 energy(sigma->0) = -100.19011579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8649123E+01 (-0.3057458E+01) number of electron 49.9999973 magnetization augmentation part 2.1221505 magnetization Broyden mixing: rms(total) = 0.11630E+01 rms(broyden)= 0.11627E+01 rms(prec ) = 0.12999E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1773 1.1773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.95252563 -Hartree energ DENC = -2893.46409427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.76942466 PAW double counting = 3111.47368615 -3049.90204043 entropy T*S EENTRO = 0.02806035 eigenvalues EBANDS = -633.02485346 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.53214017 eV energy without entropy = -91.56020052 energy(sigma->0) = -91.54149362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8542353E+00 (-0.1813783E+00) number of electron 49.9999972 magnetization augmentation part 2.0347503 magnetization Broyden mixing: rms(total) = 0.48217E+00 rms(broyden)= 0.48210E+00 rms(prec ) = 0.59141E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2733 1.1364 1.4101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.95252563 -Hartree energ DENC = -2920.80246053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.89084266 PAW double counting = 4740.70226976 -4679.25810936 entropy T*S EENTRO = 0.02710407 eigenvalues EBANDS = -606.82522833 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.67790491 eV energy without entropy = -90.70500897 energy(sigma->0) = -90.68693960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4024011E+00 (-0.5611651E-01) number of electron 49.9999972 magnetization augmentation part 2.0565979 magnetization Broyden mixing: rms(total) = 0.16355E+00 rms(broyden)= 0.16354E+00 rms(prec ) = 0.22928E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4640 2.1806 1.1058 1.1058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.95252563 -Hartree energ DENC = -2936.70141269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.15429178 PAW double counting = 5470.72876923 -5409.29405806 entropy T*S EENTRO = 0.02743173 eigenvalues EBANDS = -591.77820259 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27550379 eV energy without entropy = -90.30293552 energy(sigma->0) = -90.28464770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9485116E-01 (-0.1315657E-01) number of electron 49.9999972 magnetization augmentation part 2.0603336 magnetization Broyden mixing: rms(total) = 0.43539E-01 rms(broyden)= 0.43515E-01 rms(prec ) = 0.91274E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4970 2.3691 1.1168 1.1168 1.3854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.95252563 -Hartree energ DENC = -2953.01388919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.16023522 PAW double counting = 5761.80500988 -5700.42341811 entropy T*S EENTRO = 0.02751578 eigenvalues EBANDS = -576.32378304 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.18065263 eV energy without entropy = -90.20816841 energy(sigma->0) = -90.18982456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.9005367E-02 (-0.4578431E-02) number of electron 49.9999972 magnetization augmentation part 2.0499391 magnetization Broyden mixing: rms(total) = 0.33238E-01 rms(broyden)= 0.33225E-01 rms(prec ) = 0.59571E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5715 2.2885 2.2885 0.9524 1.1639 1.1639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.95252563 -Hartree energ DENC = -2961.83750580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52512831 PAW double counting = 5800.29186201 -5738.92474536 entropy T*S EENTRO = 0.02726911 eigenvalues EBANDS = -567.84133236 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.17164727 eV energy without entropy = -90.19891638 energy(sigma->0) = -90.18073697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.5002729E-02 (-0.1025298E-02) number of electron 49.9999972 magnetization augmentation part 2.0555904 magnetization Broyden mixing: rms(total) = 0.15164E-01 rms(broyden)= 0.15148E-01 rms(prec ) = 0.35336E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5224 2.6241 2.2496 1.0212 1.0212 1.1092 1.1092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.95252563 -Hartree energ DENC = -2963.62895662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47329780 PAW double counting = 5735.03938828 -5673.62909140 entropy T*S EENTRO = 0.02687080 eigenvalues EBANDS = -566.04583567 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.17664999 eV energy without entropy = -90.20352079 energy(sigma->0) = -90.18560693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1279754E-02 (-0.3075626E-03) number of electron 49.9999972 magnetization augmentation part 2.0541366 magnetization Broyden mixing: rms(total) = 0.10250E-01 rms(broyden)= 0.10241E-01 rms(prec ) = 0.23692E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5126 2.7334 2.5643 1.1608 1.1608 0.9573 1.0058 1.0058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.95252563 -Hartree energ DENC = -2966.35637625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57658148 PAW double counting = 5750.01055057 -5688.60169422 entropy T*S EENTRO = 0.02735506 eigenvalues EBANDS = -563.42202321 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.17792975 eV energy without entropy = -90.20528481 energy(sigma->0) = -90.18704810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.3603284E-02 (-0.1220542E-03) number of electron 49.9999972 magnetization augmentation part 2.0541948 magnetization Broyden mixing: rms(total) = 0.79355E-02 rms(broyden)= 0.79345E-02 rms(prec ) = 0.16153E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6754 3.5766 2.3807 2.3807 1.1295 1.1295 0.9506 0.9278 0.9278 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.95252563 -Hartree energ DENC = -2967.49620990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57104153 PAW double counting = 5732.48688269 -5671.06650151 entropy T*S EENTRO = 0.02721125 eigenvalues EBANDS = -562.29163392 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.18153303 eV energy without entropy = -90.20874428 energy(sigma->0) = -90.19060345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.4254071E-02 (-0.1192095E-03) number of electron 49.9999972 magnetization augmentation part 2.0533121 magnetization Broyden mixing: rms(total) = 0.36040E-02 rms(broyden)= 0.36027E-02 rms(prec ) = 0.75849E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6959 4.3749 2.5056 2.3735 1.1634 1.1634 0.9337 0.9337 0.9926 0.8219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.95252563 -Hartree energ DENC = -2969.21538644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.60951862 PAW double counting = 5739.88335015 -5678.46113169 entropy T*S EENTRO = 0.02722618 eigenvalues EBANDS = -560.61704074 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.18578710 eV energy without entropy = -90.21301328 energy(sigma->0) = -90.19486250 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.2126268E-02 (-0.2241603E-04) number of electron 49.9999972 magnetization augmentation part 2.0527658 magnetization Broyden mixing: rms(total) = 0.29239E-02 rms(broyden)= 0.29223E-02 rms(prec ) = 0.54360E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8088 5.3085 2.5555 2.5555 1.5112 1.1387 1.1387 1.1109 0.9572 0.9061 0.9061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.95252563 -Hartree energ DENC = -2969.49985070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.60857561 PAW double counting = 5738.08623675 -5676.66570389 entropy T*S EENTRO = 0.02728104 eigenvalues EBANDS = -560.33212902 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.18791337 eV energy without entropy = -90.21519441 energy(sigma->0) = -90.19700705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 676 total energy-change (2. order) :-0.2038139E-02 (-0.3594832E-04) number of electron 49.9999972 magnetization augmentation part 2.0534782 magnetization Broyden mixing: rms(total) = 0.22112E-02 rms(broyden)= 0.22094E-02 rms(prec ) = 0.34799E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8144 6.0073 2.8069 2.2144 1.8696 1.1105 1.1105 0.9434 1.0450 1.0450 0.9029 0.9029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.95252563 -Hartree energ DENC = -2969.48790708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59664604 PAW double counting = 5735.84969762 -5674.42832124 entropy T*S EENTRO = 0.02723774 eigenvalues EBANDS = -560.33498141 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.18995151 eV energy without entropy = -90.21718925 energy(sigma->0) = -90.19903076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) :-0.4600750E-03 (-0.5781650E-05) number of electron 49.9999972 magnetization augmentation part 2.0532800 magnetization Broyden mixing: rms(total) = 0.12256E-02 rms(broyden)= 0.12252E-02 rms(prec ) = 0.21041E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8669 6.4032 2.9813 2.3294 2.3294 1.1336 1.1336 1.1914 1.1914 1.0100 0.9142 0.8924 0.8924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.95252563 -Hartree energ DENC = -2969.48831066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59476549 PAW double counting = 5735.84202421 -5674.42118010 entropy T*S EENTRO = 0.02722969 eigenvalues EBANDS = -560.33261705 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19041159 eV energy without entropy = -90.21764128 energy(sigma->0) = -90.19948815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 644 total energy-change (2. order) :-0.6359633E-03 (-0.1125509E-04) number of electron 49.9999972 magnetization augmentation part 2.0534676 magnetization Broyden mixing: rms(total) = 0.10093E-02 rms(broyden)= 0.10083E-02 rms(prec ) = 0.14136E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8979 6.8190 3.6247 2.5987 2.0599 1.4641 1.1086 1.1086 1.1265 1.1265 0.8992 0.8992 0.9186 0.9186 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.95252563 -Hartree energ DENC = -2969.45263086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59123903 PAW double counting = 5736.46690280 -5675.04540996 entropy T*S EENTRO = 0.02723940 eigenvalues EBANDS = -560.36606479 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19104755 eV energy without entropy = -90.21828695 energy(sigma->0) = -90.20012735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 482 total energy-change (2. order) :-0.1112567E-03 (-0.9933170E-06) number of electron 49.9999972 magnetization augmentation part 2.0533597 magnetization Broyden mixing: rms(total) = 0.53641E-03 rms(broyden)= 0.53632E-03 rms(prec ) = 0.76874E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9756 7.2861 4.0397 2.6308 2.3892 1.9360 1.1669 1.1669 1.1579 1.1579 0.9014 0.9014 1.0223 0.9508 0.9508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.95252563 -Hartree energ DENC = -2969.50378927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59431694 PAW double counting = 5737.89055920 -5676.46969424 entropy T*S EENTRO = 0.02724181 eigenvalues EBANDS = -560.31747007 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19115881 eV energy without entropy = -90.21840062 energy(sigma->0) = -90.20023941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 537 total energy-change (2. order) :-0.1321144E-03 (-0.3290629E-05) number of electron 49.9999972 magnetization augmentation part 2.0531178 magnetization Broyden mixing: rms(total) = 0.60373E-03 rms(broyden)= 0.60311E-03 rms(prec ) = 0.78583E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9559 7.5246 4.4666 2.6075 2.6075 1.7804 1.1166 1.1166 1.3695 1.1135 1.1135 0.9027 0.9027 0.9021 0.9071 0.9071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.95252563 -Hartree energ DENC = -2969.50453084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59467530 PAW double counting = 5737.80126076 -5676.38054534 entropy T*S EENTRO = 0.02724101 eigenvalues EBANDS = -560.31706864 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19129092 eV energy without entropy = -90.21853193 energy(sigma->0) = -90.20037126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.2136614E-04 (-0.3070904E-06) number of electron 49.9999972 magnetization augmentation part 2.0531834 magnetization Broyden mixing: rms(total) = 0.29184E-03 rms(broyden)= 0.29180E-03 rms(prec ) = 0.38160E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9435 7.6383 4.6306 2.5751 2.5751 2.0071 1.1529 1.1529 1.3163 1.0983 1.0983 0.8956 0.8956 1.0511 1.0511 0.9791 0.9791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.95252563 -Hartree energ DENC = -2969.48094993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59336840 PAW double counting = 5737.43540428 -5676.01438773 entropy T*S EENTRO = 0.02724094 eigenvalues EBANDS = -560.33966507 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19131229 eV energy without entropy = -90.21855323 energy(sigma->0) = -90.20039260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 407 total energy-change (2. order) :-0.1506125E-04 (-0.5846544E-06) number of electron 49.9999972 magnetization augmentation part 2.0532874 magnetization Broyden mixing: rms(total) = 0.20096E-03 rms(broyden)= 0.20051E-03 rms(prec ) = 0.26225E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9339 7.7589 4.8615 2.8177 2.6164 2.0136 1.1064 1.1064 1.3162 1.3162 1.1121 1.1121 0.8962 0.8962 1.0536 1.0536 0.9201 0.9201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.95252563 -Hartree energ DENC = -2969.47916658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59330035 PAW double counting = 5737.33231557 -5675.91123086 entropy T*S EENTRO = 0.02724207 eigenvalues EBANDS = -560.34146473 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19132735 eV energy without entropy = -90.21856942 energy(sigma->0) = -90.20040804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.5811275E-05 (-0.9756591E-07) number of electron 49.9999972 magnetization augmentation part 2.0532874 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.95252563 -Hartree energ DENC = -2969.48360743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59356858 PAW double counting = 5737.29534853 -5675.87435515 entropy T*S EENTRO = 0.02724061 eigenvalues EBANDS = -560.33720512 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19133316 eV energy without entropy = -90.21857376 energy(sigma->0) = -90.20041336 -------------------------------------------------------------------------------------------------------- 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 -79.7203 2 -79.6058 3 -79.5354 4 -79.5853 5 -93.0889 6 -93.0971 7 -92.9138 8 -92.6458 9 -39.6822 10 -39.6219 11 -39.6180 12 -39.5945 13 -39.5007 14 -39.3579 15 -39.7459 16 -39.4091 17 -39.6416 18 -44.0680 E-fermi : -5.7150 XC(G=0): -2.6363 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2214 2.00000 2 -23.9730 2.00000 3 -23.5941 2.00000 4 -23.2759 2.00000 5 -14.0963 2.00000 6 -13.3680 2.00000 7 -12.6790 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-.236E+02 0.280E+02 0.800E+01 -.917E-03 0.514E-03 0.118E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.64419 2.44906 4.86212 0.158505 0.002310 -0.027065 5.30894 4.95487 4.11780 -0.006862 -0.098674 -0.130521 3.08602 3.52515 6.79837 -0.054689 -0.160472 -0.143973 3.17241 5.96075 5.73222 0.077050 -0.137692 0.149059 3.27025 2.28086 5.73034 -0.282263 0.313051 0.304071 5.86403 3.44919 4.41363 0.216257 -0.005691 0.031901 2.65903 5.09326 7.04043 0.001023 0.049252 0.112393 5.44473 6.59469 4.02051 0.287365 -0.126020 -0.195206 3.33701 1.03933 6.54122 0.072122 -0.062294 -0.036360 2.12676 2.24344 4.77653 -0.022481 -0.002060 -0.006357 6.46556 2.83542 3.19725 -0.058635 0.105452 -0.064793 6.89878 3.51448 5.49474 -0.118844 0.004614 0.009052 1.17899 5.24090 7.18997 0.067490 -0.063424 0.046998 3.41942 5.55419 8.23354 -0.118900 -0.068151 0.040607 4.16584 7.33309 4.05895 -0.107875 0.059104 -0.037528 6.00819 6.88767 2.67722 0.204466 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2.965 0.010 4.217 5 0.671 0.957 0.307 1.936 6 0.668 0.957 0.313 1.938 7 0.673 0.960 0.301 1.934 8 0.686 0.976 0.206 1.868 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.152 12 0.151 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.153 0.001 0.000 0.153 15 0.154 0.001 0.000 0.155 16 0.152 0.001 0.000 0.153 17 0.150 0.001 0.000 0.151 18 0.155 0.006 0.000 0.161 -------------------------------------------------- tot 9.16 15.76 1.15 26.08 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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): 161.709 User time (sec): 160.809 System time (sec): 0.900 Elapsed time (sec): 161.945 Maximum memory used (kb): 888796. Average memory used (kb): N/A Minor page faults: 168049 Major page faults: 0 Voluntary context switches: 5649