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 10:05:10 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 0.453 0.268 0.483- 5 1.63 6 1.64 2 0.541 0.493 0.366- 6 1.64 8 1.65 3 0.311 0.359 0.694- 5 1.63 7 1.66 4 0.252 0.612 0.611- 18 0.97 7 1.65 5 0.325 0.242 0.581- 9 1.49 10 1.49 3 1.63 1 1.63 6 0.585 0.348 0.428- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.240 0.503 0.734- 13 1.48 14 1.48 4 1.65 3 1.66 8 0.565 0.656 0.357- 15 1.49 16 1.50 17 1.50 2 1.65 9 0.348 0.113 0.651- 5 1.49 10 0.203 0.238 0.496- 5 1.49 11 0.644 0.268 0.319- 6 1.48 12 0.681 0.372 0.539- 6 1.49 13 0.095 0.483 0.756- 7 1.48 14 0.311 0.551 0.855- 7 1.48 15 0.437 0.720 0.317- 8 1.49 16 0.672 0.688 0.258- 8 1.50 17 0.605 0.708 0.492- 8 1.50 18 0.341 0.649 0.594- 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) 0.453280880 0.268292630 0.483486000 0.540511520 0.493070750 0.365618360 0.311329730 0.358769890 0.694032530 0.252292590 0.612471940 0.611180990 0.325308900 0.242340710 0.581267380 0.584987420 0.348489940 0.427815900 0.240169650 0.502885570 0.734050640 0.565158550 0.656004130 0.357090070 0.347507240 0.112771540 0.650618350 0.203372990 0.238253690 0.495524690 0.644141170 0.267610900 0.318899320 0.681307740 0.371706130 0.539060390 0.095067170 0.483324380 0.756059530 0.310661790 0.551458920 0.855063540 0.437186950 0.720462670 0.316788200 0.672063010 0.688055590 0.257596060 0.604907410 0.707644220 0.492426720 0.340831770 0.648904680 0.594478930 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) 0.45328088 0.26829263 0.48348600 0.54051152 0.49307075 0.36561836 0.31132973 0.35876989 0.69403253 0.25229259 0.61247194 0.61118099 0.32530890 0.24234071 0.58126738 0.58498742 0.34848994 0.42781590 0.24016965 0.50288557 0.73405064 0.56515855 0.65600413 0.35709007 0.34750724 0.11277154 0.65061835 0.20337299 0.23825369 0.49552469 0.64414117 0.26761090 0.31889932 0.68130774 0.37170613 0.53906039 0.09506717 0.48332438 0.75605953 0.31066179 0.55145892 0.85506354 0.43718695 0.72046267 0.31678820 0.67206301 0.68805559 0.25759606 0.60490741 0.70764422 0.49242672 0.34083177 0.64890468 0.59447893 position of ions in cartesian coordinates (Angst): 4.53280880 2.68292630 4.83486000 5.40511520 4.93070750 3.65618360 3.11329730 3.58769890 6.94032530 2.52292590 6.12471940 6.11180990 3.25308900 2.42340710 5.81267380 5.84987420 3.48489940 4.27815900 2.40169650 5.02885570 7.34050640 5.65158550 6.56004130 3.57090070 3.47507240 1.12771540 6.50618350 2.03372990 2.38253690 4.95524690 6.44141170 2.67610900 3.18899320 6.81307740 3.71706130 5.39060390 0.95067170 4.83324380 7.56059530 3.10661790 5.51458920 8.55063540 4.37186950 7.20462670 3.16788200 6.72063010 6.88055590 2.57596060 6.04907410 7.07644220 4.92426720 3.40831770 6.48904680 5.94478930 -------------------------------------------------------------------------------------------------------- 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 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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 1347 Maximum index for augmentation-charges 4065 (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) : 0.3661271E+03 (-0.1430134E+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 = 830.38618158 -Hartree energ DENC = -2624.12193945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84040221 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01246824 eigenvalues EBANDS = -272.68985330 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.12714079 eV energy without entropy = 366.13960903 energy(sigma->0) = 366.13129687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3650218E+03 (-0.3533412E+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 = 830.38618158 -Hartree energ DENC = -2624.12193945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84040221 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145357 eigenvalues EBANDS = -637.72555732 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.10535858 eV energy without entropy = 1.10390501 energy(sigma->0) = 1.10487406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.9670816E+02 (-0.9637560E+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 = 830.38618158 -Hartree energ DENC = -2624.12193945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84040221 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02205239 eigenvalues EBANDS = -734.45431443 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.60279971 eV energy without entropy = -95.62485211 energy(sigma->0) = -95.61015051 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4677092E+01 (-0.4666327E+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 = 830.38618158 -Hartree energ DENC = -2624.12193945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84040221 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02773598 eigenvalues EBANDS = -739.13709009 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.27989178 eV energy without entropy = -100.30762776 energy(sigma->0) = -100.28913711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.9251024E-01 (-0.9247291E-01) number of electron 49.9999996 magnetization augmentation part 2.6730131 magnetization Broyden mixing: rms(total) = 0.22304E+01 rms(broyden)= 0.22294E+01 rms(prec ) = 0.27414E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.38618158 -Hartree energ DENC = -2624.12193945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84040221 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02742518 eigenvalues EBANDS = -739.22928953 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.37240202 eV energy without entropy = -100.39982721 energy(sigma->0) = -100.38154375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8695029E+01 (-0.3092859E+01) number of electron 49.9999996 magnetization augmentation part 2.1111175 magnetization Broyden mixing: rms(total) = 0.11754E+01 rms(broyden)= 0.11750E+01 rms(prec ) = 0.13083E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1705 1.1705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.38618158 -Hartree energ DENC = -2727.49057520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.63562013 PAW double counting = 3116.40763955 -3054.82855840 entropy T*S EENTRO = 0.02297832 eigenvalues EBANDS = -632.44580986 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67737269 eV energy without entropy = -91.70035100 energy(sigma->0) = -91.68503213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8316208E+00 (-0.1813493E+00) number of electron 49.9999996 magnetization augmentation part 2.0232106 magnetization Broyden mixing: rms(total) = 0.48467E+00 rms(broyden)= 0.48460E+00 rms(prec ) = 0.59024E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2611 1.1390 1.3832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.38618158 -Hartree energ DENC = -2753.99620167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.75547339 PAW double counting = 4765.80476802 -4704.34065519 entropy T*S EENTRO = 0.01959216 eigenvalues EBANDS = -607.11006135 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.84575187 eV energy without entropy = -90.86534403 energy(sigma->0) = -90.85228259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3798097E+00 (-0.5528429E-01) number of electron 49.9999996 magnetization augmentation part 2.0459518 magnetization Broyden mixing: rms(total) = 0.16922E+00 rms(broyden)= 0.16920E+00 rms(prec ) = 0.22857E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4684 2.2030 1.1011 1.1011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.38618158 -Hartree energ DENC = -2768.87135975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.99704210 PAW double counting = 5483.93446960 -5422.47295234 entropy T*S EENTRO = 0.01797687 eigenvalues EBANDS = -593.09245139 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.46594213 eV energy without entropy = -90.48391901 energy(sigma->0) = -90.47193443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8306165E-01 (-0.1345784E-01) number of electron 49.9999996 magnetization augmentation part 2.0496049 magnetization Broyden mixing: rms(total) = 0.42579E-01 rms(broyden)= 0.42556E-01 rms(prec ) = 0.83272E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5393 2.4029 1.1078 1.1078 1.5386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.38618158 -Hartree energ DENC = -2784.70469187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.03142268 PAW double counting = 5798.41347471 -5737.00682398 entropy T*S EENTRO = 0.01718592 eigenvalues EBANDS = -578.15478072 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38288049 eV energy without entropy = -90.40006641 energy(sigma->0) = -90.38860913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3945937E-02 (-0.4784829E-02) number of electron 49.9999996 magnetization augmentation part 2.0387875 magnetization Broyden mixing: rms(total) = 0.32400E-01 rms(broyden)= 0.32385E-01 rms(prec ) = 0.53478E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5430 2.2715 2.2715 0.9195 1.1262 1.1262 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.38618158 -Hartree energ DENC = -2793.43088603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40820087 PAW double counting = 5838.72765375 -5777.33577552 entropy T*S EENTRO = 0.01674121 eigenvalues EBANDS = -569.78620160 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37893455 eV energy without entropy = -90.39567576 energy(sigma->0) = -90.38451495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3786832E-02 (-0.7675744E-03) number of electron 49.9999996 magnetization augmentation part 2.0418942 magnetization Broyden mixing: rms(total) = 0.11951E-01 rms(broyden)= 0.11949E-01 rms(prec ) = 0.30466E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5503 2.6573 2.0129 1.0118 1.1792 1.2203 1.2203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.38618158 -Hartree energ DENC = -2793.89269676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33372739 PAW double counting = 5782.53389514 -5721.10738590 entropy T*S EENTRO = 0.01630577 eigenvalues EBANDS = -569.28789979 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38272138 eV energy without entropy = -90.39902716 energy(sigma->0) = -90.38815664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.3314643E-02 (-0.6959916E-03) number of electron 49.9999996 magnetization augmentation part 2.0460112 magnetization Broyden mixing: rms(total) = 0.13852E-01 rms(broyden)= 0.13843E-01 rms(prec ) = 0.23709E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5110 2.6205 2.6205 0.9678 1.1381 1.1381 1.0460 1.0460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.38618158 -Hartree energ DENC = -2796.26240047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40578655 PAW double counting = 5782.73596880 -5721.29732924 entropy T*S EENTRO = 0.01584343 eigenvalues EBANDS = -567.00523785 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38603603 eV energy without entropy = -90.40187945 energy(sigma->0) = -90.39131717 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) :-0.2285267E-02 (-0.2093072E-03) number of electron 49.9999996 magnetization augmentation part 2.0435862 magnetization Broyden mixing: rms(total) = 0.76957E-02 rms(broyden)= 0.76931E-02 rms(prec ) = 0.14702E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6192 3.1866 2.5025 2.0127 0.9425 1.0880 1.0880 1.0665 1.0665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.38618158 -Hartree energ DENC = -2797.23197783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40559065 PAW double counting = 5769.37074287 -5707.93183824 entropy T*S EENTRO = 0.01588009 eigenvalues EBANDS = -566.03805160 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38832129 eV energy without entropy = -90.40420138 energy(sigma->0) = -90.39361466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.3097653E-02 (-0.1333956E-03) number of electron 49.9999996 magnetization augmentation part 2.0422834 magnetization Broyden mixing: rms(total) = 0.70168E-02 rms(broyden)= 0.70143E-02 rms(prec ) = 0.10231E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6977 4.3103 2.4152 2.4152 1.1559 1.1559 1.0775 0.8976 0.9260 0.9260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.38618158 -Hartree energ DENC = -2798.67719902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44361729 PAW double counting = 5779.33416904 -5717.89522065 entropy T*S EENTRO = 0.01573792 eigenvalues EBANDS = -564.63385631 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39141895 eV energy without entropy = -90.40715687 energy(sigma->0) = -90.39666492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1572520E-02 (-0.2636939E-04) number of electron 49.9999996 magnetization augmentation part 2.0415959 magnetization Broyden mixing: rms(total) = 0.56370E-02 rms(broyden)= 0.56364E-02 rms(prec ) = 0.79173E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7476 5.0365 2.5695 2.4310 1.0484 1.0484 1.3655 1.1038 1.1038 0.8847 0.8847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.38618158 -Hartree energ DENC = -2799.14544895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45421726 PAW double counting = 5780.79368757 -5719.35639564 entropy T*S EENTRO = 0.01563979 eigenvalues EBANDS = -564.17602427 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39299147 eV energy without entropy = -90.40863126 energy(sigma->0) = -90.39820473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.1405090E-02 (-0.9909016E-04) number of electron 49.9999996 magnetization augmentation part 2.0436961 magnetization Broyden mixing: rms(total) = 0.33637E-02 rms(broyden)= 0.33578E-02 rms(prec ) = 0.47266E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8455 6.0421 2.8562 2.5357 1.8107 1.0206 1.0206 1.1121 1.1121 0.9502 0.9502 0.8895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.38618158 -Hartree energ DENC = -2799.06666471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43877686 PAW double counting = 5774.73386866 -5713.29248181 entropy T*S EENTRO = 0.01558482 eigenvalues EBANDS = -564.24481315 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39439656 eV energy without entropy = -90.40998138 energy(sigma->0) = -90.39959150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.6702235E-03 (-0.1125180E-04) number of electron 49.9999996 magnetization augmentation part 2.0437249 magnetization Broyden mixing: rms(total) = 0.32524E-02 rms(broyden)= 0.32522E-02 rms(prec ) = 0.40566E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8588 6.3983 3.0452 2.4172 2.1894 1.0457 1.0457 1.1647 1.1647 0.9697 0.9697 0.9478 0.9478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.38618158 -Hartree energ DENC = -2799.09466726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43633080 PAW double counting = 5775.48560261 -5714.04463833 entropy T*S EENTRO = 0.01561817 eigenvalues EBANDS = -564.21464554 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39506678 eV energy without entropy = -90.41068495 energy(sigma->0) = -90.40027284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.3364556E-03 (-0.9277815E-05) number of electron 49.9999996 magnetization augmentation part 2.0436502 magnetization Broyden mixing: rms(total) = 0.15813E-02 rms(broyden)= 0.15805E-02 rms(prec ) = 0.20266E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9466 6.9718 3.6980 2.5717 2.2589 1.7165 1.0658 1.0658 1.1270 1.1270 0.9628 0.9628 0.8886 0.8886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.38618158 -Hartree energ DENC = -2799.04367407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43229326 PAW double counting = 5776.98880383 -5715.54723255 entropy T*S EENTRO = 0.01562456 eigenvalues EBANDS = -564.26255104 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39540324 eV energy without entropy = -90.41102779 energy(sigma->0) = -90.40061142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1361549E-03 (-0.6707635E-05) number of electron 49.9999996 magnetization augmentation part 2.0429798 magnetization Broyden mixing: rms(total) = 0.86092E-03 rms(broyden)= 0.85946E-03 rms(prec ) = 0.10795E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9087 7.1595 3.8601 2.6183 2.2940 1.7500 1.0586 1.0586 1.0815 1.0815 1.0658 1.0658 0.9644 0.8365 0.8271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.38618158 -Hartree energ DENC = -2799.10758808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43687062 PAW double counting = 5780.12067084 -5718.68030555 entropy T*S EENTRO = 0.01563148 eigenvalues EBANDS = -564.20215147 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39553939 eV energy without entropy = -90.41117087 energy(sigma->0) = -90.40074988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.3658142E-04 (-0.4094270E-06) number of electron 49.9999996 magnetization augmentation part 2.0429724 magnetization Broyden mixing: rms(total) = 0.76679E-03 rms(broyden)= 0.76673E-03 rms(prec ) = 0.93598E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9774 7.5589 4.1172 2.6456 2.6456 1.9323 1.6605 1.0830 1.0830 1.1142 1.1142 1.0400 1.0400 0.9584 0.8344 0.8344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.38618158 -Hartree energ DENC = -2799.09488340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43631451 PAW double counting = 5779.56494727 -5718.12454608 entropy T*S EENTRO = 0.01563945 eigenvalues EBANDS = -564.21438049 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39557597 eV energy without entropy = -90.41121542 energy(sigma->0) = -90.40078912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 418 total energy-change (2. order) :-0.3617762E-04 (-0.9971567E-06) number of electron 49.9999996 magnetization augmentation part 2.0430514 magnetization Broyden mixing: rms(total) = 0.30054E-03 rms(broyden)= 0.30027E-03 rms(prec ) = 0.38441E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9356 7.6381 4.2197 2.8317 2.8317 1.9500 1.6270 1.0757 1.0757 1.0571 1.0571 1.1138 1.1138 0.9407 0.8273 0.8054 0.8054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.38618158 -Hartree energ DENC = -2799.07697922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43561096 PAW double counting = 5778.09820572 -5716.65767039 entropy T*S EENTRO = 0.01563830 eigenvalues EBANDS = -564.23175029 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39561215 eV energy without entropy = -90.41125045 energy(sigma->0) = -90.40082492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.4034808E-05 (-0.4426800E-06) number of electron 49.9999996 magnetization augmentation part 2.0430514 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.38618158 -Hartree energ DENC = -2799.07375769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43543095 PAW double counting = 5778.03608862 -5716.59544353 entropy T*S EENTRO = 0.01562827 eigenvalues EBANDS = -564.23489557 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39561618 eV energy without entropy = -90.41124446 energy(sigma->0) = -90.40082561 -------------------------------------------------------------------------------------------------------- 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 -79.6691 2 -79.7272 3 -79.6470 4 -79.6787 5 -93.0048 6 -93.1139 7 -93.0043 8 -92.8935 9 -39.5503 10 -39.5149 11 -39.6607 12 -39.6627 13 -39.7229 14 -39.6696 15 -39.8357 16 -39.8397 17 -39.8450 18 -44.0040 E-fermi : -5.7722 XC(G=0): -2.6785 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2572 2.00000 2 -24.0360 2.00000 3 -23.6995 2.00000 4 -23.3444 2.00000 5 -14.1327 2.00000 6 -13.3913 2.00000 7 -12.6168 2.00000 8 -11.6368 2.00000 9 -10.5673 2.00000 10 -9.7159 2.00000 11 -9.4684 2.00000 12 -9.3091 2.00000 13 -9.0183 2.00000 14 -8.6919 2.00000 15 -8.4596 2.00000 16 -8.2178 2.00000 17 -7.9675 2.00000 18 -7.6911 2.00000 19 -7.1901 2.00000 20 -6.8558 2.00000 21 -6.7828 2.00000 22 -6.5558 2.00000 23 -6.3793 2.00015 24 -6.1855 2.01282 25 -5.9342 1.98509 26 -0.1539 0.00000 27 0.0899 0.00000 28 0.5152 0.00000 29 0.6112 0.00000 30 0.7168 0.00000 31 1.0994 0.00000 32 1.3929 0.00000 33 1.4717 0.00000 34 1.5753 0.00000 35 1.7197 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2576 2.00000 2 -24.0365 2.00000 3 -23.7001 2.00000 4 -23.3449 2.00000 5 -14.1329 2.00000 6 -13.3916 2.00000 7 -12.6173 2.00000 8 -11.6371 2.00000 9 -10.5670 2.00000 10 -9.7156 2.00000 11 -9.4713 2.00000 12 -9.3093 2.00000 13 -9.0178 2.00000 14 -8.6923 2.00000 15 -8.4596 2.00000 16 -8.2175 2.00000 17 -7.9685 2.00000 18 -7.6922 2.00000 19 -7.1926 2.00000 20 -6.8570 2.00000 21 -6.7832 2.00000 22 -6.5567 2.00000 23 -6.3824 2.00014 24 -6.1796 2.01416 25 -5.9398 1.99826 26 -0.1185 0.00000 27 0.1670 0.00000 28 0.5488 0.00000 29 0.6303 0.00000 30 0.7662 0.00000 31 0.8890 0.00000 32 1.2758 0.00000 33 1.4337 0.00000 34 1.5808 0.00000 35 1.7044 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.273E+02 0.149E+03 0.645E+02 0.268E+02 -.160E+03 -.733E+02 0.877E+00 0.109E+02 0.863E+01 -.176E-04 -.574E-03 0.625E-03 -.227E+02 -.452E+02 0.121E+03 0.892E+01 0.417E+02 -.132E+03 0.138E+02 0.380E+01 0.109E+02 0.671E-03 0.331E-03 0.337E-03 0.147E+02 0.679E+02 -.157E+03 -.405E+01 -.715E+02 0.172E+03 -.108E+02 0.407E+01 -.149E+02 0.350E-03 -.661E-03 0.485E-03 0.111E+03 -.158E+03 0.472E+02 -.146E+03 0.164E+03 -.645E+02 0.344E+02 -.653E+01 0.172E+02 -.963E-03 0.994E-03 -.265E-03 0.920E+02 0.148E+03 -.112E+01 -.945E+02 -.150E+03 0.964E+00 0.230E+01 0.213E+01 -.812E-01 -.452E-03 -.651E-04 0.936E-03 -.153E+03 0.684E+02 0.251E+02 0.157E+03 -.693E+02 -.251E+02 -.406E+01 0.748E+00 0.111E+00 0.820E-03 -.725E-03 0.376E-03 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--------------------------------------------------- free energy TOTEN = -90.3956161845 eV energy without entropy= -90.4112444560 energy(sigma->0) = -90.40082561 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.233 2.986 0.004 4.223 2 1.233 2.977 0.005 4.215 3 1.237 2.975 0.005 4.217 4 1.247 2.942 0.011 4.200 5 0.671 0.967 0.320 1.959 6 0.670 0.961 0.312 1.943 7 0.677 0.963 0.297 1.937 8 0.686 0.976 0.202 1.865 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.153 0.001 0.000 0.154 15 0.151 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.17 15.76 1.16 26.09 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.210 User time (sec): 157.438 System time (sec): 0.772 Elapsed time (sec): 158.335 Maximum memory used (kb): 891356. Average memory used (kb): N/A Minor page faults: 166134 Major page faults: 0 Voluntary context switches: 3304