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 2024.09.29 23:33:27 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 0.217 0.488- 5 1.64 6 1.64 2 0.556 0.458 0.402- 6 1.64 8 1.64 3 0.331 0.355 0.674- 7 1.64 5 1.65 4 0.366 0.587 0.544- 7 1.64 8 1.65 5 0.334 0.221 0.578- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.602 0.307 0.444- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.298 0.516 0.675- 13 1.48 14 1.49 4 1.64 3 1.64 8 0.503 0.605 0.454- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.331 0.102 0.666- 5 1.48 10 0.218 0.225 0.486- 5 1.49 11 0.663 0.244 0.324- 6 1.48 12 0.696 0.318 0.558- 6 1.49 13 0.152 0.538 0.665- 7 1.48 14 0.356 0.574 0.799- 7 1.49 15 0.333 0.837 0.415- 18 0.75 16 0.474 0.684 0.332- 8 1.48 17 0.606 0.670 0.540- 8 1.49 18 0.319 0.818 0.487- 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) 0.471740770 0.216546130 0.488187360 0.556355510 0.458479080 0.401917930 0.331240780 0.354833670 0.674251280 0.366463040 0.586687540 0.544001690 0.334309340 0.221014430 0.577944520 0.601832670 0.306765220 0.443796470 0.298038930 0.515613030 0.674816270 0.503241140 0.604711120 0.453937440 0.331418030 0.101958080 0.666368900 0.217604550 0.224778150 0.485711800 0.662735160 0.243623570 0.324290020 0.696429720 0.317635640 0.558161100 0.151547440 0.537830380 0.664940800 0.355516010 0.573748020 0.798941540 0.333214710 0.836892480 0.415387820 0.473751730 0.683573800 0.332308610 0.606049350 0.670281310 0.539563230 0.318597260 0.817546320 0.486531210 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) 0.47174077 0.21654613 0.48818736 0.55635551 0.45847908 0.40191793 0.33124078 0.35483367 0.67425128 0.36646304 0.58668754 0.54400169 0.33430934 0.22101443 0.57794452 0.60183267 0.30676522 0.44379647 0.29803893 0.51561303 0.67481627 0.50324114 0.60471112 0.45393744 0.33141803 0.10195808 0.66636890 0.21760455 0.22477815 0.48571180 0.66273516 0.24362357 0.32429002 0.69642972 0.31763564 0.55816110 0.15154744 0.53783038 0.66494080 0.35551601 0.57374802 0.79894154 0.33321471 0.83689248 0.41538782 0.47375173 0.68357380 0.33230861 0.60604935 0.67028131 0.53956323 0.31859726 0.81754632 0.48653121 position of ions in cartesian coordinates (Angst): 4.71740770 2.16546130 4.88187360 5.56355510 4.58479080 4.01917930 3.31240780 3.54833670 6.74251280 3.66463040 5.86687540 5.44001690 3.34309340 2.21014430 5.77944520 6.01832670 3.06765220 4.43796470 2.98038930 5.15613030 6.74816270 5.03241140 6.04711120 4.53937440 3.31418030 1.01958080 6.66368900 2.17604550 2.24778150 4.85711800 6.62735160 2.43623570 3.24290020 6.96429720 3.17635640 5.58161100 1.51547440 5.37830380 6.64940800 3.55516010 5.73748020 7.98941540 3.33214710 8.36892480 4.15387820 4.73751730 6.83573800 3.32308610 6.06049350 6.70281310 5.39563230 3.18597260 8.17546320 4.86531210 -------------------------------------------------------------------------------------------------------- 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 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. 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 1337 Maximum index for augmentation-charges 4061 (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) : 0.3766287E+03 (-0.1428377E+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 = 1105.60069899 -Hartree energ DENC = -2895.69089337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.26439498 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00653226 eigenvalues EBANDS = -266.27689087 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 376.62865997 eV energy without entropy = 376.62212771 energy(sigma->0) = 376.62648255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3727583E+03 (-0.3591038E+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 = 1105.60069899 -Hartree energ DENC = -2895.69089337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.26439498 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00491261 eigenvalues EBANDS = -639.03359985 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.87033134 eV energy without entropy = 3.86541873 energy(sigma->0) = 3.86869380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1006610E+03 (-0.1003316E+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 = 1105.60069899 -Hartree energ DENC = -2895.69089337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.26439498 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01529812 eigenvalues EBANDS = -739.70502367 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.79070697 eV energy without entropy = -96.80600509 energy(sigma->0) = -96.79580634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4343515E+01 (-0.4333715E+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 = 1105.60069899 -Hartree energ DENC = -2895.69089337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.26439498 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02017279 eigenvalues EBANDS = -744.05341366 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.13422229 eV energy without entropy = -101.15439508 energy(sigma->0) = -101.14094655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8473546E-01 (-0.8469847E-01) number of electron 49.9999886 magnetization augmentation part 2.6984442 magnetization Broyden mixing: rms(total) = 0.22759E+01 rms(broyden)= 0.22750E+01 rms(prec ) = 0.27778E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.60069899 -Hartree energ DENC = -2895.69089337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.26439498 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01976272 eigenvalues EBANDS = -744.13773905 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.21895775 eV energy without entropy = -101.23872047 energy(sigma->0) = -101.22554532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8644432E+01 (-0.3082599E+01) number of electron 49.9999900 magnetization augmentation part 2.1314009 magnetization Broyden mixing: rms(total) = 0.11930E+01 rms(broyden)= 0.11927E+01 rms(prec ) = 0.13257E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1943 1.1943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.60069899 -Hartree energ DENC = -2997.74518215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.06852744 PAW double counting = 3166.46861836 -3104.86265274 entropy T*S EENTRO = 0.01859048 eigenvalues EBANDS = -638.75827780 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.57452623 eV energy without entropy = -92.59311671 energy(sigma->0) = -92.58072306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8735029E+00 (-0.1691245E+00) number of electron 49.9999901 magnetization augmentation part 2.0445663 magnetization Broyden mixing: rms(total) = 0.48136E+00 rms(broyden)= 0.48129E+00 rms(prec ) = 0.58603E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2788 1.1124 1.4453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.60069899 -Hartree energ DENC = -3024.60487008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.25047544 PAW double counting = 4902.68504945 -4841.20955947 entropy T*S EENTRO = 0.01627128 eigenvalues EBANDS = -613.07424017 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.70102337 eV energy without entropy = -91.71729464 energy(sigma->0) = -91.70644713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3809822E+00 (-0.5568386E-01) number of electron 49.9999901 magnetization augmentation part 2.0640094 magnetization Broyden mixing: rms(total) = 0.16270E+00 rms(broyden)= 0.16268E+00 rms(prec ) = 0.22280E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4709 2.1910 1.1109 1.1109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.60069899 -Hartree energ DENC = -3040.49021191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.55052649 PAW double counting = 5679.71410735 -5618.25038700 entropy T*S EENTRO = 0.01476928 eigenvalues EBANDS = -598.09469552 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32004114 eV energy without entropy = -91.33481042 energy(sigma->0) = -91.32496423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8427500E-01 (-0.1298049E-01) number of electron 49.9999902 magnetization augmentation part 2.0661165 magnetization Broyden mixing: rms(total) = 0.42614E-01 rms(broyden)= 0.42591E-01 rms(prec ) = 0.86953E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5982 2.4740 1.0963 1.0963 1.7260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.60069899 -Hartree energ DENC = -3056.41050065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.54820829 PAW double counting = 5985.49299395 -5924.08324713 entropy T*S EENTRO = 0.01470667 eigenvalues EBANDS = -583.03377746 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23576614 eV energy without entropy = -91.25047281 energy(sigma->0) = -91.24066836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9579793E-02 (-0.4848792E-02) number of electron 49.9999902 magnetization augmentation part 2.0551829 magnetization Broyden mixing: rms(total) = 0.31209E-01 rms(broyden)= 0.31196E-01 rms(prec ) = 0.54159E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6569 2.5086 2.5086 0.9490 1.1592 1.1592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.60069899 -Hartree energ DENC = -3066.90125045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95763695 PAW double counting = 6000.55321865 -5939.15886721 entropy T*S EENTRO = 0.01505904 eigenvalues EBANDS = -572.92783350 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22618635 eV energy without entropy = -91.24124539 energy(sigma->0) = -91.23120603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4987035E-02 (-0.1538880E-02) number of electron 49.9999902 magnetization augmentation part 2.0634397 magnetization Broyden mixing: rms(total) = 0.16775E-01 rms(broyden)= 0.16766E-01 rms(prec ) = 0.31297E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6814 2.8347 2.0125 2.0125 0.9381 1.1454 1.1454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.60069899 -Hartree energ DENC = -3067.94548987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83975032 PAW double counting = 5905.92626751 -5844.48046261 entropy T*S EENTRO = 0.01498436 eigenvalues EBANDS = -571.82207326 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23117338 eV energy without entropy = -91.24615774 energy(sigma->0) = -91.23616817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 630 total energy-change (2. order) :-0.2782355E-02 (-0.3254135E-03) number of electron 49.9999902 magnetization augmentation part 2.0641060 magnetization Broyden mixing: rms(total) = 0.13535E-01 rms(broyden)= 0.13534E-01 rms(prec ) = 0.21325E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8157 3.7689 2.6159 1.9761 0.9630 1.0746 1.1558 1.1558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.60069899 -Hartree energ DENC = -3070.94859661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94160277 PAW double counting = 5929.71370799 -5868.26543794 entropy T*S EENTRO = 0.01493845 eigenvalues EBANDS = -568.92602058 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23395574 eV energy without entropy = -91.24889418 energy(sigma->0) = -91.23893522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.4036818E-02 (-0.2791333E-03) number of electron 49.9999902 magnetization augmentation part 2.0597159 magnetization Broyden mixing: rms(total) = 0.53947E-02 rms(broyden)= 0.53872E-02 rms(prec ) = 0.93942E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8450 4.3984 2.5273 2.2156 1.3566 0.9912 0.9912 1.1400 1.1400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.60069899 -Hartree energ DENC = -3072.79293196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97273498 PAW double counting = 5937.70163927 -5876.25889091 entropy T*S EENTRO = 0.01500857 eigenvalues EBANDS = -567.11140268 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23799256 eV energy without entropy = -91.25300113 energy(sigma->0) = -91.24299541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.2907988E-02 (-0.4884503E-04) number of electron 49.9999902 magnetization augmentation part 2.0599272 magnetization Broyden mixing: rms(total) = 0.37745E-02 rms(broyden)= 0.37736E-02 rms(prec ) = 0.59371E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9911 5.7965 2.7351 2.4536 1.6743 0.9181 1.0759 1.0759 1.0952 1.0952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.60069899 -Hartree energ DENC = -3073.28692869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97775267 PAW double counting = 5942.37670449 -5880.93343392 entropy T*S EENTRO = 0.01502897 eigenvalues EBANDS = -566.62587424 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24090054 eV energy without entropy = -91.25592951 energy(sigma->0) = -91.24591020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.2211437E-02 (-0.1989634E-04) number of electron 49.9999902 magnetization augmentation part 2.0599336 magnetization Broyden mixing: rms(total) = 0.30202E-02 rms(broyden)= 0.30201E-02 rms(prec ) = 0.41804E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9917 6.2755 2.7651 2.3732 1.9819 1.1786 1.1786 0.9540 0.9540 1.1279 1.1279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.60069899 -Hartree energ DENC = -3073.50134876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97859390 PAW double counting = 5941.74936002 -5880.30762244 entropy T*S EENTRO = 0.01502116 eigenvalues EBANDS = -566.41296604 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24311198 eV energy without entropy = -91.25813314 energy(sigma->0) = -91.24811903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.1041426E-02 (-0.2652516E-04) number of electron 49.9999902 magnetization augmentation part 2.0611946 magnetization Broyden mixing: rms(total) = 0.19149E-02 rms(broyden)= 0.19130E-02 rms(prec ) = 0.25973E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0156 6.8536 3.1654 2.5314 2.0233 1.1905 0.9346 0.9346 1.1546 1.1546 1.1143 1.1143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.60069899 -Hartree energ DENC = -3073.27525521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96228392 PAW double counting = 5933.28426967 -5871.83938485 entropy T*S EENTRO = 0.01499413 eigenvalues EBANDS = -566.62691124 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24415341 eV energy without entropy = -91.25914754 energy(sigma->0) = -91.24915145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 541 total energy-change (2. order) :-0.3225079E-03 (-0.2692761E-05) number of electron 49.9999902 magnetization augmentation part 2.0611043 magnetization Broyden mixing: rms(total) = 0.14791E-02 rms(broyden)= 0.14790E-02 rms(prec ) = 0.18836E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0964 7.2896 3.7176 2.6544 2.2475 1.7916 1.2254 1.2254 1.1303 1.1303 0.9241 0.9241 0.8964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.60069899 -Hartree energ DENC = -3073.29875007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96340457 PAW double counting = 5934.80002903 -5873.35583150 entropy T*S EENTRO = 0.01500875 eigenvalues EBANDS = -566.60418687 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24447591 eV energy without entropy = -91.25948466 energy(sigma->0) = -91.24947883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.2546771E-03 (-0.5958527E-05) number of electron 49.9999902 magnetization augmentation part 2.0606835 magnetization Broyden mixing: rms(total) = 0.78398E-03 rms(broyden)= 0.78320E-03 rms(prec ) = 0.10138E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0408 7.4037 4.1356 2.5079 2.5079 1.8170 1.1237 1.1237 1.0536 1.0536 0.9372 0.9372 0.9646 0.9646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.60069899 -Hartree energ DENC = -3073.29669419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96412795 PAW double counting = 5936.16264183 -5874.71888490 entropy T*S EENTRO = 0.01501971 eigenvalues EBANDS = -566.60679116 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24473059 eV energy without entropy = -91.25975030 energy(sigma->0) = -91.24973716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2626932E-04 (-0.5308481E-06) number of electron 49.9999902 magnetization augmentation part 2.0606942 magnetization Broyden mixing: rms(total) = 0.38682E-03 rms(broyden)= 0.38671E-03 rms(prec ) = 0.50405E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0136 7.5635 4.2456 2.6648 2.3922 1.8585 1.1264 1.1264 1.1349 1.1349 1.0534 1.0534 0.9363 0.9503 0.9503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.60069899 -Hartree energ DENC = -3073.28246763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96340378 PAW double counting = 5935.82393791 -5874.38011706 entropy T*S EENTRO = 0.01500813 eigenvalues EBANDS = -566.62037217 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24475686 eV energy without entropy = -91.25976499 energy(sigma->0) = -91.24975957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 401 total energy-change (2. order) :-0.3117084E-04 (-0.1058276E-05) number of electron 49.9999902 magnetization augmentation part 2.0606888 magnetization Broyden mixing: rms(total) = 0.40967E-03 rms(broyden)= 0.40928E-03 rms(prec ) = 0.52393E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0231 7.7772 4.5761 2.6569 2.6569 1.7692 1.7692 1.1529 1.1529 1.1315 1.1315 0.9309 0.9309 0.9217 0.9217 0.8674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.60069899 -Hartree energ DENC = -3073.28582663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96374528 PAW double counting = 5936.02611789 -5874.58237370 entropy T*S EENTRO = 0.01500283 eigenvalues EBANDS = -566.61730388 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24478803 eV energy without entropy = -91.25979086 energy(sigma->0) = -91.24978897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 440 total energy-change (2. order) :-0.2457819E-04 (-0.3107887E-06) number of electron 49.9999902 magnetization augmentation part 2.0606847 magnetization Broyden mixing: rms(total) = 0.39002E-03 rms(broyden)= 0.39001E-03 rms(prec ) = 0.49315E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0159 7.9359 4.8533 2.8861 2.5492 2.0647 1.9844 0.9585 0.9585 1.1396 1.1396 1.0925 1.0925 0.9407 0.9407 0.8595 0.8595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.60069899 -Hartree energ DENC = -3073.28624832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96381304 PAW double counting = 5936.40404617 -5874.96039167 entropy T*S EENTRO = 0.01500484 eigenvalues EBANDS = -566.61688686 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24481261 eV energy without entropy = -91.25981745 energy(sigma->0) = -91.24981422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 466 total energy-change (2. order) :-0.4935222E-05 (-0.1130324E-06) number of electron 49.9999902 magnetization augmentation part 2.0606847 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.60069899 -Hartree energ DENC = -3073.29196293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96415058 PAW double counting = 5936.70426371 -5875.26068134 entropy T*S EENTRO = 0.01500857 eigenvalues EBANDS = -566.61144632 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24481755 eV energy without entropy = -91.25982611 energy(sigma->0) = -91.24982040 -------------------------------------------------------------------------------------------------------- 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 -79.6945 2 -79.6951 3 -79.7220 4 -79.7029 5 -93.1387 6 -93.1114 7 -93.1361 8 -93.1278 9 -39.6980 10 -39.6621 11 -39.7083 12 -39.6472 13 -39.7099 14 -39.7114 15 -40.3410 16 -39.7064 17 -39.6719 18 -40.3642 E-fermi : -5.7408 XC(G=0): -2.5797 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3388 2.00000 2 -23.8073 2.00000 3 -23.7947 2.00000 4 -23.2430 2.00000 5 -14.2683 2.00000 6 -13.0423 2.00000 7 -13.0242 2.00000 8 -11.0341 2.00000 9 -10.3547 2.00000 10 -9.7756 2.00000 11 -9.5494 2.00000 12 -9.2562 2.00000 13 -9.1609 2.00000 14 -8.8990 2.00000 15 -8.6861 2.00000 16 -8.4817 2.00000 17 -8.0684 2.00000 18 -7.6901 2.00000 19 -7.6018 2.00000 20 -7.1472 2.00000 21 -6.9562 2.00000 22 -6.7897 2.00000 23 -6.2368 2.00253 24 -6.1804 2.00802 25 -5.9042 1.98852 26 0.1913 0.00000 27 0.4195 0.00000 28 0.4679 0.00000 29 0.6214 0.00000 30 0.7920 0.00000 31 1.3094 0.00000 32 1.3963 0.00000 33 1.4872 0.00000 34 1.5449 0.00000 35 1.7660 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3392 2.00000 2 -23.8077 2.00000 3 -23.7952 2.00000 4 -23.2435 2.00000 5 -14.2685 2.00000 6 -13.0427 2.00000 7 -13.0245 2.00000 8 -11.0347 2.00000 9 -10.3534 2.00000 10 -9.7770 2.00000 11 -9.5497 2.00000 12 -9.2569 2.00000 13 -9.1621 2.00000 14 -8.8992 2.00000 15 -8.6862 2.00000 16 -8.4824 2.00000 17 -8.0688 2.00000 18 -7.6910 2.00000 19 -7.6027 2.00000 20 -7.1484 2.00000 21 -6.9573 2.00000 22 -6.7909 2.00000 23 -6.2334 2.00273 24 -6.1807 2.00798 25 -5.9109 2.00373 26 0.3283 0.00000 27 0.3694 0.00000 28 0.5804 0.00000 29 0.6665 0.00000 30 0.7583 0.00000 31 0.9560 0.00000 32 1.3729 0.00000 33 1.4200 0.00000 34 1.7039 0.00000 35 1.7368 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3392 2.00000 2 -23.8078 2.00000 3 -23.7952 2.00000 4 -23.2434 2.00000 5 -14.2677 2.00000 6 -13.0450 2.00000 7 -13.0246 2.00000 8 -11.0326 2.00000 9 -10.3301 2.00000 10 -9.7769 2.00000 11 -9.5921 2.00000 12 -9.3003 2.00000 13 -9.1582 2.00000 14 -8.8911 2.00000 15 -8.6022 2.00000 16 -8.4813 2.00000 17 -8.1031 2.00000 18 -7.6807 2.00000 19 -7.6019 2.00000 20 -7.1505 2.00000 21 -6.9510 2.00000 22 -6.8078 2.00000 23 -6.2405 2.00233 24 -6.1858 2.00724 25 -5.8983 1.97344 26 0.2644 0.00000 27 0.4608 0.00000 28 0.5356 0.00000 29 0.6758 0.00000 30 0.9369 0.00000 31 1.1539 0.00000 32 1.2688 0.00000 33 1.3400 0.00000 34 1.5752 0.00000 35 1.6850 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.3392 2.00000 2 -23.8078 2.00000 3 -23.7952 2.00000 4 -23.2434 2.00000 5 -14.2685 2.00000 6 -13.0426 2.00000 7 -13.0245 2.00000 8 -11.0347 2.00000 9 -10.3547 2.00000 10 -9.7760 2.00000 11 -9.5498 2.00000 12 -9.2566 2.00000 13 -9.1618 2.00000 14 -8.8997 2.00000 15 -8.6865 2.00000 16 -8.4812 2.00000 17 -8.0695 2.00000 18 -7.6906 2.00000 19 -7.6026 2.00000 20 -7.1484 2.00000 21 -6.9557 2.00000 22 -6.7908 2.00000 23 -6.2373 2.00251 24 -6.1823 2.00774 25 -5.9060 1.99285 26 0.3063 0.00000 27 0.4354 0.00000 28 0.5160 0.00000 29 0.6368 0.00000 30 0.7546 0.00000 31 0.9052 0.00000 32 1.2930 0.00000 33 1.6115 0.00000 34 1.6659 0.00000 35 1.7677 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.3391 2.00000 2 -23.8077 2.00000 3 -23.7953 2.00000 4 -23.2434 2.00000 5 -14.2677 2.00000 6 -13.0452 2.00000 7 -13.0246 2.00000 8 -11.0325 2.00000 9 -10.3283 2.00000 10 -9.7776 2.00000 11 -9.5922 2.00000 12 -9.3004 2.00000 13 -9.1588 2.00000 14 -8.8910 2.00000 15 -8.6017 2.00000 16 -8.4816 2.00000 17 -8.1030 2.00000 18 -7.6808 2.00000 19 -7.6020 2.00000 20 -7.1506 2.00000 21 -6.9515 2.00000 22 -6.8078 2.00000 23 -6.2370 2.00252 24 -6.1846 2.00740 25 -5.9043 1.98878 26 0.3532 0.00000 27 0.5363 0.00000 28 0.5974 0.00000 29 0.7100 0.00000 30 0.9045 0.00000 31 1.0122 0.00000 32 1.2649 0.00000 33 1.3415 0.00000 34 1.4536 0.00000 35 1.5417 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.3391 2.00000 2 -23.8078 2.00000 3 -23.7953 2.00000 4 -23.2434 2.00000 5 -14.2677 2.00000 6 -13.0451 2.00000 7 -13.0245 2.00000 8 -11.0327 2.00000 9 -10.3298 2.00000 10 -9.7769 2.00000 11 -9.5920 2.00000 12 -9.3003 2.00000 13 -9.1588 2.00000 14 -8.8913 2.00000 15 -8.6023 2.00000 16 -8.4803 2.00000 17 -8.1036 2.00000 18 -7.6807 2.00000 19 -7.6019 2.00000 20 -7.1505 2.00000 21 -6.9499 2.00000 22 -6.8077 2.00000 23 -6.2402 2.00235 24 -6.1867 2.00711 25 -5.8993 1.97623 26 0.3696 0.00000 27 0.4281 0.00000 28 0.5753 0.00000 29 0.7270 0.00000 30 0.9198 0.00000 31 1.0234 0.00000 32 1.2360 0.00000 33 1.3389 0.00000 34 1.5090 0.00000 35 1.7097 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.3391 2.00000 2 -23.8078 2.00000 3 -23.7951 2.00000 4 -23.2435 2.00000 5 -14.2685 2.00000 6 -13.0427 2.00000 7 -13.0245 2.00000 8 -11.0347 2.00000 9 -10.3531 2.00000 10 -9.7768 2.00000 11 -9.5497 2.00000 12 -9.2569 2.00000 13 -9.1626 2.00000 14 -8.8994 2.00000 15 -8.6861 2.00000 16 -8.4813 2.00000 17 -8.0694 2.00000 18 -7.6909 2.00000 19 -7.6029 2.00000 20 -7.1487 2.00000 21 -6.9562 2.00000 22 -6.7906 2.00000 23 -6.2332 2.00274 24 -6.1815 2.00785 25 -5.9120 2.00592 26 0.3199 0.00000 27 0.4256 0.00000 28 0.5721 0.00000 29 0.6751 0.00000 30 0.8692 0.00000 31 1.0354 0.00000 32 1.2233 0.00000 33 1.3814 0.00000 34 1.5676 0.00000 35 1.7498 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.3387 2.00000 2 -23.8074 2.00000 3 -23.7948 2.00000 4 -23.2431 2.00000 5 -14.2675 2.00000 6 -13.0450 2.00000 7 -13.0243 2.00000 8 -11.0321 2.00000 9 -10.3279 2.00000 10 -9.7773 2.00000 11 -9.5919 2.00000 12 -9.3000 2.00000 13 -9.1591 2.00000 14 -8.8907 2.00000 15 -8.6014 2.00000 16 -8.4802 2.00000 17 -8.1032 2.00000 18 -7.6801 2.00000 19 -7.6016 2.00000 20 -7.1502 2.00000 21 -6.9501 2.00000 22 -6.8070 2.00000 23 -6.2362 2.00256 24 -6.1853 2.00731 25 -5.9047 1.98961 26 0.3938 0.00000 27 0.5145 0.00000 28 0.5765 0.00000 29 0.7097 0.00000 30 0.9903 0.00000 31 1.1699 0.00000 32 1.2045 0.00000 33 1.3365 0.00000 34 1.4984 0.00000 35 1.5977 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.680 -16.762 -0.045 -0.022 0.004 0.056 0.028 -0.005 -16.762 20.568 0.057 0.028 -0.005 -0.072 -0.035 0.006 -0.045 0.057 -10.252 0.011 -0.038 12.664 -0.015 0.050 -0.022 0.028 0.011 -10.254 0.062 -0.015 12.667 -0.083 0.004 -0.005 -0.038 0.062 -10.345 0.050 -0.083 12.788 0.056 -0.072 12.664 -0.015 0.050 -15.564 0.020 -0.067 0.028 -0.035 -0.015 12.667 -0.083 0.020 -15.568 0.112 -0.005 0.006 0.050 -0.083 12.788 -0.067 0.112 -15.730 total augmentation occupancy for first ion, spin component: 1 3.010 0.573 0.156 0.075 -0.014 0.063 0.031 -0.006 0.573 0.140 0.145 0.071 -0.012 0.029 0.014 -0.002 0.156 0.145 2.270 -0.027 0.074 0.282 -0.016 0.051 0.075 0.071 -0.027 2.293 -0.120 -0.016 0.289 -0.085 -0.014 -0.012 0.074 -0.120 2.456 0.051 -0.085 0.409 0.063 0.029 0.282 -0.016 0.051 0.039 -0.005 0.015 0.031 0.014 -0.016 0.289 -0.085 -0.005 0.042 -0.024 -0.006 -0.002 0.051 -0.085 0.409 0.015 -0.024 0.076 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald 67.97391 1263.22372 -225.59906 -76.78092 -48.13140 -723.01130 Hartree 782.74584 1712.15826 578.38419 -57.60566 -36.14728 -470.11825 E(xc) -204.77922 -204.16200 -204.84166 -0.08617 -0.05997 -0.62070 Local -1431.75396 -3536.34847 -936.99466 133.44847 82.17562 1169.39182 n-local 15.27386 14.72161 15.20225 0.11785 0.25993 0.47223 augment 7.62103 6.96821 7.82137 0.02394 0.00380 0.78076 Kinetic 753.00691 734.56741 755.63703 0.31636 1.46011 23.03069 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.3785752 -1.3382148 -2.8574750 -0.5661409 -0.4391971 -0.0747469 in kB -3.8108993 -2.1440575 -4.5781817 -0.9070581 -0.7036717 -0.1197578 external PRESSURE = -3.5110462 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.362E+02 0.195E+03 0.658E+02 0.377E+02 -.213E+03 -.749E+02 -.147E+01 0.182E+02 0.905E+01 0.505E-04 0.404E-03 0.364E-03 -.117E+03 -.430E+02 0.170E+03 0.118E+03 0.443E+02 -.189E+03 -.137E+01 -.116E+01 0.189E+02 0.148E-03 0.168E-03 -.294E-03 0.667E+02 0.634E+02 -.193E+03 -.608E+02 -.692E+02 0.211E+03 -.593E+01 0.563E+01 -.184E+02 0.138E-03 -.122E-03 0.664E-03 0.972E+02 -.153E+03 0.133E+02 -.110E+03 0.163E+03 -.216E+02 0.131E+02 -.102E+02 0.819E+01 0.532E-03 -.110E-03 0.349E-03 0.118E+03 0.140E+03 -.172E+02 -.121E+03 -.143E+03 0.170E+02 0.266E+01 0.219E+01 0.275E+00 -.441E-03 0.693E-03 0.949E-03 -.171E+03 0.766E+02 0.396E+02 0.174E+03 -.770E+02 -.394E+02 -.328E+01 0.422E+00 -.209E+00 0.218E-03 0.951E-03 -.301E-03 0.110E+03 -.851E+02 -.139E+03 -.112E+03 0.866E+02 0.141E+03 0.154E+01 -.154E+01 -.188E+01 0.566E-04 -.109E-02 0.576E-03 -.803E+02 -.153E+03 0.568E+02 0.823E+02 0.156E+03 -.575E+02 -.202E+01 -.279E+01 0.826E+00 0.655E-03 -.527E-03 -.453E-03 0.107E+02 0.413E+02 -.298E+02 -.108E+02 -.439E+02 0.317E+02 0.620E-01 0.258E+01 -.192E+01 -.457E-04 0.677E-05 0.668E-04 0.463E+02 0.149E+02 0.266E+02 -.488E+02 -.149E+02 -.286E+02 0.248E+01 -.726E-01 0.197E+01 -.371E-04 0.202E-04 0.617E-04 -.315E+02 0.243E+02 0.393E+02 0.329E+02 -.257E+02 -.419E+02 -.132E+01 0.137E+01 0.262E+01 0.399E-04 0.287E-04 -.640E-04 -.459E+02 0.648E+01 -.294E+02 0.480E+02 -.632E+01 0.319E+02 -.201E+01 -.243E+00 -.242E+01 0.255E-04 0.585E-04 0.233E-04 0.517E+02 -.141E+02 -.105E+02 -.549E+02 0.146E+02 0.103E+02 0.315E+01 -.483E+00 0.223E+00 -.293E-04 -.602E-04 0.889E-04 -.606E+01 -.238E+02 -.490E+02 0.730E+01 0.250E+02 0.517E+02 -.124E+01 -.125E+01 -.267E+01 0.102E-04 -.371E-04 0.520E-04 0.725E+01 -.196E+02 0.305E+02 -.637E+01 0.210E+02 -.352E+02 -.956E+00 -.128E+01 0.479E+01 0.337E-04 0.384E-04 0.321E-04 0.508E-01 -.319E+02 0.435E+02 -.704E+00 0.337E+02 -.462E+02 0.637E+00 -.173E+01 0.268E+01 0.602E-04 0.707E-05 -.416E-04 -.401E+02 -.322E+02 -.198E+02 0.423E+02 0.336E+02 0.216E+02 -.216E+01 -.140E+01 -.181E+01 0.419E-07 -.207E-04 -.146E-04 0.172E+02 -.155E+02 -.131E+02 -.183E+02 0.143E+02 0.179E+02 0.102E+01 0.134E+01 -.478E+01 0.387E-04 0.831E-04 -.118E-04 ----------------------------------------------------------------------------------------------- -.293E+01 -.959E+01 -.154E+02 -.746E-13 0.462E-13 -.110E-12 0.295E+01 0.960E+01 0.154E+02 0.145E-02 0.494E-03 0.205E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.71741 2.16546 4.88187 0.049103 -0.002309 0.001824 5.56356 4.58479 4.01918 0.017083 0.076773 -0.068668 3.31241 3.54834 6.74251 0.000915 -0.156846 0.060353 3.66463 5.86688 5.44002 0.110505 0.042337 -0.172421 3.34309 2.21014 5.77945 -0.058144 0.021676 0.066807 6.01833 3.06765 4.43796 0.016341 -0.044081 0.017152 2.98039 5.15613 6.74816 -0.007552 0.018064 -0.005683 5.03241 6.04711 4.53937 -0.009238 -0.050326 0.058991 3.31418 1.01958 6.66369 0.015263 -0.023999 0.009561 2.17605 2.24778 4.85712 -0.022466 -0.021461 -0.031555 6.62735 2.43624 3.24290 0.011056 -0.050533 0.010701 6.96430 3.17636 5.58161 0.055900 -0.084561 0.036150 1.51547 5.37830 6.64941 -0.044840 -0.003881 0.020778 3.55516 5.73748 7.98942 -0.007078 -0.030289 0.037407 3.33215 8.36892 4.15388 -0.076057 0.171147 0.054515 4.73752 6.83574 3.32309 -0.017167 -0.021727 -0.020718 6.06049 6.70281 5.39563 0.053347 -0.009795 -0.022022 3.18597 8.17546 4.86531 -0.086970 0.169809 -0.053174 ----------------------------------------------------------------------------------- total drift: 0.016204 0.008002 0.011365 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.2448175452 eV energy without entropy= -91.2598261147 energy(sigma->0) = -91.24982040 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.237 2.973 0.005 4.215 2 1.236 2.978 0.005 4.219 3 1.237 2.972 0.005 4.214 4 1.236 2.977 0.005 4.218 5 0.673 0.957 0.304 1.934 6 0.673 0.961 0.308 1.942 7 0.674 0.962 0.310 1.945 8 0.674 0.958 0.306 1.937 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 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.158 0.001 0.000 0.159 16 0.153 0.001 0.000 0.154 17 0.152 0.001 0.000 0.153 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.17 15.74 1.25 26.17 total amount of memory used by VASP MPI-rank0 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 157.814 User time (sec): 157.002 System time (sec): 0.812 Elapsed time (sec): 158.137 Maximum memory used (kb): 886556. Average memory used (kb): N/A Minor page faults: 132288 Major page faults: 0 Voluntary context switches: 3692