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 02:44:00 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 0.472 0.215 0.494- 6 1.64 5 1.64 2 0.563 0.452 0.400- 8 1.64 6 1.65 3 0.327 0.352 0.677- 5 1.65 7 1.65 4 0.371 0.582 0.541- 7 1.64 8 1.65 5 0.335 0.216 0.585- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.604 0.299 0.444- 11 1.48 12 1.49 1 1.64 2 1.65 7 0.298 0.514 0.671- 13 1.49 14 1.49 4 1.64 3 1.65 8 0.508 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.338 0.100 0.677- 5 1.48 10 0.218 0.211 0.493- 5 1.49 11 0.659 0.231 0.325- 6 1.48 12 0.703 0.307 0.556- 6 1.49 13 0.152 0.539 0.657- 7 1.49 14 0.352 0.573 0.796- 7 1.49 15 0.322 0.887 0.417- 18 0.75 16 0.475 0.678 0.331- 8 1.48 17 0.613 0.665 0.536- 8 1.49 18 0.301 0.853 0.480- 15 0.75 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) 0.472067750 0.214734970 0.494215010 0.563050100 0.452434270 0.400335120 0.326604030 0.352184730 0.677085550 0.370847920 0.581892580 0.540626020 0.334809850 0.216194350 0.584817070 0.603794340 0.299201250 0.444498590 0.297610530 0.514331750 0.671058200 0.508456870 0.598612810 0.451481110 0.338350520 0.099912800 0.676785830 0.217770510 0.210928900 0.492773470 0.659004740 0.230572170 0.325111050 0.702598670 0.306679740 0.556008870 0.151704800 0.539236060 0.656786410 0.352418580 0.573443040 0.796055300 0.322190040 0.886871860 0.416790750 0.475028560 0.677568150 0.330669070 0.612524310 0.664755100 0.535589930 0.301254040 0.852963450 0.480370600 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) 0.47206775 0.21473497 0.49421501 0.56305010 0.45243427 0.40033512 0.32660403 0.35218473 0.67708555 0.37084792 0.58189258 0.54062602 0.33480985 0.21619435 0.58481707 0.60379434 0.29920125 0.44449859 0.29761053 0.51433175 0.67105820 0.50845687 0.59861281 0.45148111 0.33835052 0.09991280 0.67678583 0.21777051 0.21092890 0.49277347 0.65900474 0.23057217 0.32511105 0.70259867 0.30667974 0.55600887 0.15170480 0.53923606 0.65678641 0.35241858 0.57344304 0.79605530 0.32219004 0.88687186 0.41679075 0.47502856 0.67756815 0.33066907 0.61252431 0.66475510 0.53558993 0.30125404 0.85296345 0.48037060 position of ions in cartesian coordinates (Angst): 4.72067750 2.14734970 4.94215010 5.63050100 4.52434270 4.00335120 3.26604030 3.52184730 6.77085550 3.70847920 5.81892580 5.40626020 3.34809850 2.16194350 5.84817070 6.03794340 2.99201250 4.44498590 2.97610530 5.14331750 6.71058200 5.08456870 5.98612810 4.51481110 3.38350520 0.99912800 6.76785830 2.17770510 2.10928900 4.92773470 6.59004740 2.30572170 3.25111050 7.02598670 3.06679740 5.56008870 1.51704800 5.39236060 6.56786410 3.52418580 5.73443040 7.96055300 3.22190040 8.86871860 4.16790750 4.75028560 6.77568150 3.30669070 6.12524310 6.64755100 5.35589930 3.01254040 8.52963450 4.80370600 -------------------------------------------------------------------------------------------------------- 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 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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 1341 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 : 624 total energy-change (2. order) : 0.3743638E+03 (-0.1428054E+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 = 1073.25298288 -Hartree energ DENC = -2864.85111383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06701531 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01929532 eigenvalues EBANDS = -266.84920674 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.36379093 eV energy without entropy = 374.34449561 energy(sigma->0) = 374.35735916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3719172E+03 (-0.3596426E+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 = 1073.25298288 -Hartree energ DENC = -2864.85111383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06701531 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00380594 eigenvalues EBANDS = -638.75088973 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.44661856 eV energy without entropy = 2.44281262 energy(sigma->0) = 2.44534991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9925197E+02 (-0.9891517E+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 = 1073.25298288 -Hartree energ DENC = -2864.85111383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06701531 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01452075 eigenvalues EBANDS = -738.01357065 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.80534754 eV energy without entropy = -96.81986829 energy(sigma->0) = -96.81018779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4434612E+01 (-0.4425249E+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 = 1073.25298288 -Hartree energ DENC = -2864.85111383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06701531 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01859218 eigenvalues EBANDS = -742.45225377 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.23995924 eV energy without entropy = -101.25855142 energy(sigma->0) = -101.24615663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8679551E-01 (-0.8675730E-01) number of electron 50.0000027 magnetization augmentation part 2.6984752 magnetization Broyden mixing: rms(total) = 0.22675E+01 rms(broyden)= 0.22666E+01 rms(prec ) = 0.27710E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.25298288 -Hartree energ DENC = -2864.85111383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06701531 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01824700 eigenvalues EBANDS = -742.53870409 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.32675474 eV energy without entropy = -101.34500174 energy(sigma->0) = -101.33283707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8653009E+01 (-0.3089586E+01) number of electron 50.0000022 magnetization augmentation part 2.1294814 magnetization Broyden mixing: rms(total) = 0.11899E+01 rms(broyden)= 0.11895E+01 rms(prec ) = 0.13223E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1881 1.1881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.25298288 -Hartree energ DENC = -2966.75980371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.89909506 PAW double counting = 3153.44106712 -3091.82971205 entropy T*S EENTRO = 0.01729489 eigenvalues EBANDS = -637.32982150 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.67374612 eV energy without entropy = -92.69104101 energy(sigma->0) = -92.67951108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8674834E+00 (-0.1708393E+00) number of electron 50.0000022 magnetization augmentation part 2.0439287 magnetization Broyden mixing: rms(total) = 0.47970E+00 rms(broyden)= 0.47964E+00 rms(prec ) = 0.58375E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2764 1.1120 1.4408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.25298288 -Hartree energ DENC = -2993.04031310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.07244293 PAW double counting = 4864.93579084 -4803.44732544 entropy T*S EENTRO = 0.01535283 eigenvalues EBANDS = -612.23034486 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80626271 eV energy without entropy = -91.82161555 energy(sigma->0) = -91.81138032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3771194E+00 (-0.5460860E-01) number of electron 50.0000022 magnetization augmentation part 2.0627465 magnetization Broyden mixing: rms(total) = 0.16268E+00 rms(broyden)= 0.16267E+00 rms(prec ) = 0.22191E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4720 2.1936 1.1112 1.1112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.25298288 -Hartree energ DENC = -3008.73296116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.37881126 PAW double counting = 5634.75200857 -5573.27473274 entropy T*S EENTRO = 0.01415396 eigenvalues EBANDS = -597.45455725 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.42914328 eV energy without entropy = -91.44329724 energy(sigma->0) = -91.43386127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8188195E-01 (-0.1305042E-01) number of electron 50.0000022 magnetization augmentation part 2.0649282 magnetization Broyden mixing: rms(total) = 0.42441E-01 rms(broyden)= 0.42419E-01 rms(prec ) = 0.85772E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5805 2.4399 1.0962 1.0962 1.6896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.25298288 -Hartree energ DENC = -3024.49774081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38058563 PAW double counting = 5934.64139895 -5873.21668233 entropy T*S EENTRO = 0.01412030 eigenvalues EBANDS = -582.55707715 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34726133 eV energy without entropy = -91.36138163 energy(sigma->0) = -91.35196810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) : 0.8771174E-02 (-0.4536182E-02) number of electron 50.0000022 magnetization augmentation part 2.0542890 magnetization Broyden mixing: rms(total) = 0.30221E-01 rms(broyden)= 0.30209E-01 rms(prec ) = 0.53315E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6417 2.4728 2.4728 0.9476 1.1578 1.1578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.25298288 -Hartree energ DENC = -3034.45256684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77038871 PAW double counting = 5946.99425016 -5885.58464057 entropy T*S EENTRO = 0.01445459 eigenvalues EBANDS = -572.96851028 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33849016 eV energy without entropy = -91.35294475 energy(sigma->0) = -91.34330836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.4281670E-02 (-0.1213818E-02) number of electron 50.0000022 magnetization augmentation part 2.0612160 magnetization Broyden mixing: rms(total) = 0.13491E-01 rms(broyden)= 0.13483E-01 rms(prec ) = 0.29579E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6603 2.8067 1.9403 1.9403 0.9515 1.1614 1.1614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.25298288 -Hartree energ DENC = -3035.66932151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67883517 PAW double counting = 5867.50972361 -5806.05389023 entropy T*S EENTRO = 0.01439309 eigenvalues EBANDS = -571.71064602 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34277183 eV energy without entropy = -91.35716491 energy(sigma->0) = -91.34756952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.3130785E-02 (-0.3006342E-03) number of electron 50.0000022 magnetization augmentation part 2.0620109 magnetization Broyden mixing: rms(total) = 0.11564E-01 rms(broyden)= 0.11563E-01 rms(prec ) = 0.19703E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7635 3.5312 2.5592 1.9735 0.9959 0.9959 1.1443 1.1443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.25298288 -Hartree energ DENC = -3038.69612944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77505975 PAW double counting = 5882.50751273 -5821.04737286 entropy T*S EENTRO = 0.01434698 eigenvalues EBANDS = -568.78745386 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34590261 eV energy without entropy = -91.36024959 energy(sigma->0) = -91.35068494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) :-0.3697800E-02 (-0.1362992E-03) number of electron 50.0000022 magnetization augmentation part 2.0596516 magnetization Broyden mixing: rms(total) = 0.43174E-02 rms(broyden)= 0.43145E-02 rms(prec ) = 0.89085E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8512 4.4387 2.5581 2.1574 1.3372 0.9493 1.0441 1.1626 1.1626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.25298288 -Hartree energ DENC = -3040.25421164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78870674 PAW double counting = 5883.40096149 -5821.94181812 entropy T*S EENTRO = 0.01439859 eigenvalues EBANDS = -567.24577155 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34960041 eV energy without entropy = -91.36399900 energy(sigma->0) = -91.35439994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3147842E-02 (-0.6030302E-04) number of electron 50.0000022 magnetization augmentation part 2.0587930 magnetization Broyden mixing: rms(total) = 0.39157E-02 rms(broyden)= 0.39135E-02 rms(prec ) = 0.61025E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9105 5.4310 2.6658 2.3139 1.4827 0.9231 1.1093 1.1093 1.0798 1.0798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.25298288 -Hartree energ DENC = -3040.95934007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80059807 PAW double counting = 5890.92107680 -5829.46369387 entropy T*S EENTRO = 0.01443143 eigenvalues EBANDS = -566.55395469 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35274825 eV energy without entropy = -91.36717968 energy(sigma->0) = -91.35755873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1748220E-02 (-0.1626523E-04) number of electron 50.0000022 magnetization augmentation part 2.0585089 magnetization Broyden mixing: rms(total) = 0.34684E-02 rms(broyden)= 0.34680E-02 rms(prec ) = 0.48308E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0147 6.4142 2.9084 2.4157 1.9763 1.1848 1.1848 0.9445 0.9445 1.0871 1.0871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.25298288 -Hartree energ DENC = -3041.14655352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80292735 PAW double counting = 5891.28386137 -5829.82778208 entropy T*S EENTRO = 0.01440871 eigenvalues EBANDS = -566.36949238 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35449647 eV energy without entropy = -91.36890518 energy(sigma->0) = -91.35929938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 671 total energy-change (2. order) :-0.1297627E-02 (-0.3450060E-04) number of electron 50.0000022 magnetization augmentation part 2.0598665 magnetization Broyden mixing: rms(total) = 0.20431E-02 rms(broyden)= 0.20408E-02 rms(prec ) = 0.27883E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0326 6.9148 3.2512 2.5525 1.9965 1.1565 1.1565 1.2522 0.9500 0.9500 1.0891 1.0891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.25298288 -Hartree energ DENC = -3040.98062299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78755706 PAW double counting = 5884.08943655 -5822.63036445 entropy T*S EENTRO = 0.01438850 eigenvalues EBANDS = -566.52432285 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35579410 eV energy without entropy = -91.37018261 energy(sigma->0) = -91.36059027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.3699665E-03 (-0.9022765E-05) number of electron 50.0000022 magnetization augmentation part 2.0597256 magnetization Broyden mixing: rms(total) = 0.12820E-02 rms(broyden)= 0.12813E-02 rms(prec ) = 0.16802E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0081 6.9951 3.4668 2.6393 2.2638 1.6555 1.0963 1.0963 1.0929 1.0929 0.9042 0.8970 0.8970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.25298288 -Hartree energ DENC = -3041.00234487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78885957 PAW double counting = 5885.55188637 -5824.09353312 entropy T*S EENTRO = 0.01441234 eigenvalues EBANDS = -566.50357844 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35616407 eV energy without entropy = -91.37057641 energy(sigma->0) = -91.36096818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 562 total energy-change (2. order) :-0.2205180E-03 (-0.3342210E-05) number of electron 50.0000022 magnetization augmentation part 2.0596710 magnetization Broyden mixing: rms(total) = 0.11035E-02 rms(broyden)= 0.11033E-02 rms(prec ) = 0.13563E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0507 7.3686 4.1922 2.6811 2.3593 1.8601 1.1731 1.1731 1.0994 1.0994 0.9191 0.9191 0.9071 0.9071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.25298288 -Hartree energ DENC = -3040.96117895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78698732 PAW double counting = 5884.86166116 -5823.40305984 entropy T*S EENTRO = 0.01440954 eigenvalues EBANDS = -566.54333789 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35638459 eV energy without entropy = -91.37079412 energy(sigma->0) = -91.36118776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.5454505E-04 (-0.1131931E-05) number of electron 50.0000022 magnetization augmentation part 2.0594776 magnetization Broyden mixing: rms(total) = 0.43195E-03 rms(broyden)= 0.43168E-03 rms(prec ) = 0.56274E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0205 7.5473 4.2740 2.7264 2.3488 1.8202 1.0040 1.0040 1.2129 1.2129 1.1273 1.1273 0.9615 0.9603 0.9603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.25298288 -Hartree energ DENC = -3040.97771463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78831288 PAW double counting = 5886.01160872 -5824.55344039 entropy T*S EENTRO = 0.01440663 eigenvalues EBANDS = -566.52774642 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35643913 eV energy without entropy = -91.37084576 energy(sigma->0) = -91.36124134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 413 total energy-change (2. order) :-0.3352456E-04 (-0.7571385E-06) number of electron 50.0000022 magnetization augmentation part 2.0594979 magnetization Broyden mixing: rms(total) = 0.18152E-03 rms(broyden)= 0.18106E-03 rms(prec ) = 0.25272E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0187 7.7707 4.5659 2.6281 2.6281 1.8448 0.9871 0.9871 1.4495 1.1752 1.1752 1.1630 1.1630 0.9308 0.9308 0.8806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.25298288 -Hartree energ DENC = -3040.97238752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78803864 PAW double counting = 5886.15301596 -5824.69485321 entropy T*S EENTRO = 0.01440232 eigenvalues EBANDS = -566.53282292 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35647266 eV energy without entropy = -91.37087497 energy(sigma->0) = -91.36127343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) :-0.1684530E-04 (-0.2881040E-06) number of electron 50.0000022 magnetization augmentation part 2.0594839 magnetization Broyden mixing: rms(total) = 0.22905E-03 rms(broyden)= 0.22900E-03 rms(prec ) = 0.29390E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0145 7.9262 4.7024 2.7870 2.6322 1.9440 1.9440 1.0341 1.0341 1.1142 1.1142 1.0908 1.0908 0.9332 0.9332 0.9761 0.9761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.25298288 -Hartree energ DENC = -3040.97325023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78815225 PAW double counting = 5886.36639488 -5824.90831612 entropy T*S EENTRO = 0.01440235 eigenvalues EBANDS = -566.53200672 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35648950 eV energy without entropy = -91.37089186 energy(sigma->0) = -91.36129029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.5436832E-05 (-0.7002658E-07) number of electron 50.0000022 magnetization augmentation part 2.0594839 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.25298288 -Hartree energ DENC = -3040.97373307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78818621 PAW double counting = 5886.47178874 -5825.01373765 entropy T*S EENTRO = 0.01440356 eigenvalues EBANDS = -566.53153679 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35649494 eV energy without entropy = -91.37089850 energy(sigma->0) = -91.36129612 -------------------------------------------------------------------------------------------------------- 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 -79.6908 2 -79.7077 3 -79.7310 4 -79.7349 5 -93.1396 6 -93.1366 7 -93.1659 8 -93.1481 9 -39.6828 10 -39.6620 11 -39.6973 12 -39.6376 13 -39.7038 14 -39.7013 15 -40.4020 16 -39.6875 17 -39.6701 18 -40.4111 E-fermi : -5.7271 XC(G=0): -2.5970 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3171 2.00000 2 -23.7951 2.00000 3 -23.7887 2.00000 4 -23.2442 2.00000 5 -14.2768 2.00000 6 -13.0722 2.00000 7 -13.0138 2.00000 8 -11.0490 2.00000 9 -10.2912 2.00000 10 -9.6698 2.00000 11 -9.4156 2.00000 12 -9.1836 2.00000 13 -9.1498 2.00000 14 -8.9952 2.00000 15 -8.7963 2.00000 16 -8.4866 2.00000 17 -8.1164 2.00000 18 -7.6934 2.00000 19 -7.6283 2.00000 20 -7.1573 2.00000 21 -6.9595 2.00000 22 -6.8475 2.00000 23 -6.2356 2.00191 24 -6.1788 2.00636 25 -5.8898 1.98693 26 0.1895 0.00000 27 0.4009 0.00000 28 0.4999 0.00000 29 0.5904 0.00000 30 0.7519 0.00000 31 1.2985 0.00000 32 1.4121 0.00000 33 1.5107 0.00000 34 1.5263 0.00000 35 1.7768 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3176 2.00000 2 -23.7956 2.00000 3 -23.7891 2.00000 4 -23.2448 2.00000 5 -14.2770 2.00000 6 -13.0727 2.00000 7 -13.0140 2.00000 8 -11.0496 2.00000 9 -10.2896 2.00000 10 -9.6719 2.00000 11 -9.4154 2.00000 12 -9.1846 2.00000 13 -9.1507 2.00000 14 -8.9956 2.00000 15 -8.7963 2.00000 16 -8.4871 2.00000 17 -8.1169 2.00000 18 -7.6940 2.00000 19 -7.6294 2.00000 20 -7.1586 2.00000 21 -6.9604 2.00000 22 -6.8485 2.00000 23 -6.2324 2.00206 24 -6.1788 2.00636 25 -5.8973 2.00389 26 0.3177 0.00000 27 0.3397 0.00000 28 0.5906 0.00000 29 0.6763 0.00000 30 0.7195 0.00000 31 0.9480 0.00000 32 1.4265 0.00000 33 1.4780 0.00000 34 1.6754 0.00000 35 1.7140 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.351E+02 0.186E+03 0.582E+02 0.360E+02 -.203E+03 -.662E+02 -.949E+00 0.168E+02 0.804E+01 0.479E-04 0.453E-03 0.302E-03 -.120E+03 -.418E+02 0.168E+03 0.123E+03 0.429E+02 -.187E+03 -.266E+01 -.116E+01 0.190E+02 0.100E-03 0.273E-03 -.395E-03 0.744E+02 0.555E+02 -.191E+03 -.703E+02 -.605E+02 0.211E+03 -.410E+01 0.510E+01 -.193E+02 0.992E-05 0.323E-04 0.698E-03 0.924E+02 -.156E+03 0.185E+02 -.105E+03 0.166E+03 -.272E+02 0.125E+02 -.100E+02 0.853E+01 0.846E-04 0.103E-03 0.697E-04 0.113E+03 0.140E+03 -.216E+02 -.116E+03 -.143E+03 0.217E+02 0.261E+01 0.228E+01 -.113E+00 -.720E-03 0.454E-03 0.889E-03 -.167E+03 0.778E+02 0.406E+02 0.171E+03 -.789E+02 -.405E+02 -.332E+01 0.113E+01 -.167E+00 0.544E-03 0.881E-03 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2.16194 5.84817 0.041584 -0.051681 -0.041355 6.03794 2.99201 4.44499 0.013706 0.030222 -0.007037 2.97611 5.14332 6.71058 -0.011341 -0.053287 0.030234 5.08457 5.98613 4.51481 -0.081472 0.022422 0.055176 3.38351 0.99913 6.76786 0.001377 -0.017476 0.023351 2.17771 2.10929 4.92773 0.009037 0.000573 -0.003934 6.59005 2.30572 3.25111 0.001670 0.003375 0.000639 7.02599 3.06680 5.56009 -0.001155 -0.024409 -0.007474 1.51705 5.39236 6.56786 -0.002635 -0.011211 0.007026 3.52419 5.73443 7.96055 -0.000323 -0.011989 0.003073 3.22190 8.86872 4.16791 -0.001734 0.051305 -0.018238 4.75029 6.77568 3.30669 0.010796 0.017446 -0.008610 6.12524 6.64755 5.35590 -0.006485 -0.025914 -0.023959 3.01254 8.52963 4.80371 -0.022376 0.013688 0.017865 ----------------------------------------------------------------------------------- total drift: -0.038594 -0.029805 -0.000130 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3564949380 eV energy without entropy= -91.3708984990 energy(sigma->0) = -91.36129612 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.235 2.975 0.005 4.215 2 1.236 2.973 0.005 4.214 3 1.237 2.969 0.005 4.212 4 1.236 2.974 0.005 4.215 5 0.673 0.956 0.305 1.933 6 0.672 0.956 0.306 1.933 7 0.673 0.956 0.305 1.934 8 0.673 0.955 0.304 1.932 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 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.157 0.001 0.000 0.158 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.17 15.72 1.24 26.13 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 159.098 User time (sec): 158.338 System time (sec): 0.760 Elapsed time (sec): 159.200 Maximum memory used (kb): 891404. Average memory used (kb): N/A Minor page faults: 153783 Major page faults: 0 Voluntary context switches: 2371