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 04:44:42 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 0.471 0.228 0.493- 6 1.64 5 1.64 2 0.589 0.458 0.411- 8 1.64 6 1.65 3 0.314 0.348 0.680- 7 1.65 5 1.65 4 0.377 0.569 0.539- 7 1.65 8 1.65 5 0.330 0.221 0.577- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.612 0.300 0.450- 11 1.48 12 1.49 1 1.64 2 1.65 7 0.301 0.512 0.673- 14 1.48 13 1.48 4 1.65 3 1.65 8 0.512 0.598 0.450- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.331 0.097 0.659- 5 1.49 10 0.218 0.222 0.478- 5 1.49 11 0.663 0.231 0.329- 6 1.48 12 0.708 0.290 0.564- 6 1.49 13 0.157 0.549 0.661- 7 1.48 14 0.363 0.568 0.795- 7 1.48 15 0.315 0.895 0.468- 18 0.75 16 0.469 0.665 0.325- 8 1.48 17 0.606 0.684 0.528- 8 1.49 18 0.273 0.836 0.452- 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) 0.471052510 0.228026770 0.493007570 0.589019780 0.458280660 0.411459390 0.314071640 0.347950080 0.680448780 0.376981210 0.569206490 0.538766890 0.329980140 0.220898950 0.576808630 0.612157710 0.300043110 0.450100220 0.300565030 0.511784820 0.672653380 0.512249590 0.598353640 0.449680020 0.330680450 0.097126360 0.658875920 0.218241560 0.221825080 0.478015470 0.663145650 0.230813140 0.329288450 0.708249100 0.290444180 0.563776350 0.157436180 0.549379860 0.661286670 0.363462000 0.567938600 0.794776660 0.315390150 0.895264410 0.467517920 0.468936070 0.664961530 0.324765430 0.605889780 0.683968190 0.527700660 0.272577710 0.836251980 0.452129400 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) 0.47105251 0.22802677 0.49300757 0.58901978 0.45828066 0.41145939 0.31407164 0.34795008 0.68044878 0.37698121 0.56920649 0.53876689 0.32998014 0.22089895 0.57680863 0.61215771 0.30004311 0.45010022 0.30056503 0.51178482 0.67265338 0.51224959 0.59835364 0.44968002 0.33068045 0.09712636 0.65887592 0.21824156 0.22182508 0.47801547 0.66314565 0.23081314 0.32928845 0.70824910 0.29044418 0.56377635 0.15743618 0.54937986 0.66128667 0.36346200 0.56793860 0.79477666 0.31539015 0.89526441 0.46751792 0.46893607 0.66496153 0.32476543 0.60588978 0.68396819 0.52770066 0.27257771 0.83625198 0.45212940 position of ions in cartesian coordinates (Angst): 4.71052510 2.28026770 4.93007570 5.89019780 4.58280660 4.11459390 3.14071640 3.47950080 6.80448780 3.76981210 5.69206490 5.38766890 3.29980140 2.20898950 5.76808630 6.12157710 3.00043110 4.50100220 3.00565030 5.11784820 6.72653380 5.12249590 5.98353640 4.49680020 3.30680450 0.97126360 6.58875920 2.18241560 2.21825080 4.78015470 6.63145650 2.30813140 3.29288450 7.08249100 2.90444180 5.63776350 1.57436180 5.49379860 6.61286670 3.63462000 5.67938600 7.94776660 3.15390150 8.95264410 4.67517920 4.68936070 6.64961530 3.24765430 6.05889780 6.83968190 5.27700660 2.72577710 8.36251980 4.52129400 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1348 Maximum index for augmentation-charges 4052 (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) : 0.3738995E+03 (-0.1428145E+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 = 1069.45835084 -Hartree energ DENC = -2860.79844280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06357927 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00753956 eigenvalues EBANDS = -267.55635952 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.89948534 eV energy without entropy = 373.89194578 energy(sigma->0) = 373.89697215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 863 total energy-change (2. order) :-0.3703396E+03 (-0.3581823E+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 = 1069.45835084 -Hartree energ DENC = -2860.79844280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06357927 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00164851 eigenvalues EBANDS = -637.89003916 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.55991465 eV energy without entropy = 3.55826614 energy(sigma->0) = 3.55936515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.1003095E+03 (-0.1000040E+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 = 1069.45835084 -Hartree energ DENC = -2860.79844280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06357927 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01485943 eigenvalues EBANDS = -738.21279068 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.74962595 eV energy without entropy = -96.76448538 energy(sigma->0) = -96.75457910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4505326E+01 (-0.4492583E+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 = 1069.45835084 -Hartree energ DENC = -2860.79844280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06357927 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01784651 eigenvalues EBANDS = -742.72110363 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.25495182 eV energy without entropy = -101.27279833 energy(sigma->0) = -101.26090066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.8841511E-01 (-0.8835790E-01) number of electron 50.0000150 magnetization augmentation part 2.7016655 magnetization Broyden mixing: rms(total) = 0.22709E+01 rms(broyden)= 0.22701E+01 rms(prec ) = 0.27745E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.45835084 -Hartree energ DENC = -2860.79844280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06357927 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01751507 eigenvalues EBANDS = -742.80918730 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.34336693 eV energy without entropy = -101.36088200 energy(sigma->0) = -101.34920529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) : 0.8681223E+01 (-0.3094306E+01) number of electron 50.0000127 magnetization augmentation part 2.1326435 magnetization Broyden mixing: rms(total) = 0.11884E+01 rms(broyden)= 0.11881E+01 rms(prec ) = 0.13213E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1909 1.1909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.45835084 -Hartree energ DENC = -2962.72409454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.91048695 PAW double counting = 3156.13302414 -3094.52585873 entropy T*S EENTRO = 0.02048534 eigenvalues EBANDS = -637.56968924 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.66214404 eV energy without entropy = -92.68262939 energy(sigma->0) = -92.66897249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8737044E+00 (-0.1726559E+00) number of electron 50.0000126 magnetization augmentation part 2.0471579 magnetization Broyden mixing: rms(total) = 0.47914E+00 rms(broyden)= 0.47908E+00 rms(prec ) = 0.58277E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2795 1.1148 1.4441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.45835084 -Hartree energ DENC = -2989.16374478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.10065708 PAW double counting = 4869.71748602 -4808.23626666 entropy T*S EENTRO = 0.01726654 eigenvalues EBANDS = -612.31733990 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.78843966 eV energy without entropy = -91.80570620 energy(sigma->0) = -91.79419517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3763019E+00 (-0.5475130E-01) number of electron 50.0000127 magnetization augmentation part 2.0659500 magnetization Broyden mixing: rms(total) = 0.16109E+00 rms(broyden)= 0.16108E+00 rms(prec ) = 0.21957E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4724 2.1930 1.1121 1.1121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.45835084 -Hartree energ DENC = -3004.80762660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.41235046 PAW double counting = 5641.30443266 -5579.83642957 entropy T*S EENTRO = 0.01495937 eigenvalues EBANDS = -597.59332614 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.41213778 eV energy without entropy = -91.42709715 energy(sigma->0) = -91.41712423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.7975891E-01 (-0.1299483E-01) number of electron 50.0000127 magnetization augmentation part 2.0682035 magnetization Broyden mixing: rms(total) = 0.42121E-01 rms(broyden)= 0.42100E-01 rms(prec ) = 0.84379E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5801 2.4344 1.0979 1.0979 1.6903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.45835084 -Hartree energ DENC = -3020.39338347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40945834 PAW double counting = 5938.71965141 -5877.30492584 entropy T*S EENTRO = 0.01483249 eigenvalues EBANDS = -582.87151383 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33237886 eV energy without entropy = -91.34721135 energy(sigma->0) = -91.33732302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.8068761E-02 (-0.4395575E-02) number of electron 50.0000126 magnetization augmentation part 2.0576719 magnetization Broyden mixing: rms(total) = 0.29862E-01 rms(broyden)= 0.29850E-01 rms(prec ) = 0.52263E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6538 2.4902 2.4902 0.9548 1.1670 1.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.45835084 -Hartree energ DENC = -3030.21031453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79741315 PAW double counting = 5951.83985832 -5890.44020209 entropy T*S EENTRO = 0.01536564 eigenvalues EBANDS = -573.41993263 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32431010 eV energy without entropy = -91.33967574 energy(sigma->0) = -91.32943198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4671167E-02 (-0.1256339E-02) number of electron 50.0000127 magnetization augmentation part 2.0646489 magnetization Broyden mixing: rms(total) = 0.13881E-01 rms(broyden)= 0.13873E-01 rms(prec ) = 0.29112E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6630 2.8127 1.9366 1.9366 0.9565 1.1678 1.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.45835084 -Hartree energ DENC = -3031.39153470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70560766 PAW double counting = 5872.39084446 -5810.94460808 entropy T*S EENTRO = 0.01531092 eigenvalues EBANDS = -572.19810356 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32898127 eV energy without entropy = -91.34429219 energy(sigma->0) = -91.33408491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.3004095E-02 (-0.2804790E-03) number of electron 50.0000127 magnetization augmentation part 2.0647393 magnetization Broyden mixing: rms(total) = 0.10009E-01 rms(broyden)= 0.10008E-01 rms(prec ) = 0.18381E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7600 3.4958 2.4751 2.0914 1.1568 1.1568 0.9720 0.9720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.45835084 -Hartree energ DENC = -3034.35932511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80962546 PAW double counting = 5892.60831330 -5831.16064658 entropy T*S EENTRO = 0.01527644 eigenvalues EBANDS = -569.33873092 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33198536 eV energy without entropy = -91.34726181 energy(sigma->0) = -91.33707751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3348877E-02 (-0.1288505E-03) number of electron 50.0000127 magnetization augmentation part 2.0629595 magnetization Broyden mixing: rms(total) = 0.45248E-02 rms(broyden)= 0.45225E-02 rms(prec ) = 0.90755E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7988 3.9401 2.4184 2.2291 0.9432 1.2316 1.2316 1.1980 1.1980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.45835084 -Hartree energ DENC = -3035.89288761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82085614 PAW double counting = 5889.54885754 -5828.10064990 entropy T*S EENTRO = 0.01535459 eigenvalues EBANDS = -567.82036703 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33533424 eV energy without entropy = -91.35068883 energy(sigma->0) = -91.34045244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 741 total energy-change (2. order) :-0.3403824E-02 (-0.8499372E-04) number of electron 50.0000127 magnetization augmentation part 2.0631352 magnetization Broyden mixing: rms(total) = 0.39564E-02 rms(broyden)= 0.39538E-02 rms(prec ) = 0.62430E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8689 5.2369 2.6360 2.2857 1.3687 0.9277 1.1218 1.1218 1.0605 1.0605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.45835084 -Hartree energ DENC = -3036.40089774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81919767 PAW double counting = 5893.38681879 -5831.93901197 entropy T*S EENTRO = 0.01543412 eigenvalues EBANDS = -567.31378097 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33873806 eV energy without entropy = -91.35417218 energy(sigma->0) = -91.34388277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.9858380E-03 (-0.2274635E-04) number of electron 50.0000127 magnetization augmentation part 2.0621659 magnetization Broyden mixing: rms(total) = 0.34685E-02 rms(broyden)= 0.34677E-02 rms(prec ) = 0.50024E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8808 5.7730 2.7363 2.0976 1.9720 1.1382 1.1382 0.9475 0.9475 1.0286 1.0286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.45835084 -Hartree energ DENC = -3036.66927071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82898515 PAW double counting = 5897.53560720 -5836.09046020 entropy T*S EENTRO = 0.01541753 eigenvalues EBANDS = -567.05350491 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33972390 eV energy without entropy = -91.35514143 energy(sigma->0) = -91.34486308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1180734E-02 (-0.2572633E-04) number of electron 50.0000127 magnetization augmentation part 2.0628788 magnetization Broyden mixing: rms(total) = 0.11667E-02 rms(broyden)= 0.11642E-02 rms(prec ) = 0.22288E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9990 6.8188 3.1822 2.5581 1.9617 1.1657 1.1657 1.2508 0.9477 0.9477 0.9953 0.9953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.45835084 -Hartree energ DENC = -3036.58864784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81813723 PAW double counting = 5892.23465299 -5830.78748178 entropy T*S EENTRO = 0.01538188 eigenvalues EBANDS = -567.12644916 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34090464 eV energy without entropy = -91.35628652 energy(sigma->0) = -91.34603193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.7323925E-03 (-0.6800567E-05) number of electron 50.0000127 magnetization augmentation part 2.0629911 magnetization Broyden mixing: rms(total) = 0.13453E-02 rms(broyden)= 0.13451E-02 rms(prec ) = 0.17881E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0375 7.0808 3.5963 2.5890 2.1601 1.8090 1.0353 1.0353 1.1481 1.1481 0.9570 0.9570 0.9343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.45835084 -Hartree energ DENC = -3036.59248572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81765347 PAW double counting = 5892.89211417 -5831.44485541 entropy T*S EENTRO = 0.01537981 eigenvalues EBANDS = -567.12294539 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34163703 eV energy without entropy = -91.35701684 energy(sigma->0) = -91.34676363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) :-0.2829198E-03 (-0.4223300E-05) number of electron 50.0000127 magnetization augmentation part 2.0630223 magnetization Broyden mixing: rms(total) = 0.74124E-03 rms(broyden)= 0.74077E-03 rms(prec ) = 0.94430E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0406 7.2283 4.0548 2.5482 2.5482 1.8063 1.0343 1.0343 1.1639 1.1639 1.0593 1.0593 0.9136 0.9136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.45835084 -Hartree energ DENC = -3036.54059188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81502976 PAW double counting = 5891.90283322 -5830.45506060 entropy T*S EENTRO = 0.01539498 eigenvalues EBANDS = -567.17302747 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34191995 eV energy without entropy = -91.35731493 energy(sigma->0) = -91.34705161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.7486187E-04 (-0.1455786E-05) number of electron 50.0000127 magnetization augmentation part 2.0628677 magnetization Broyden mixing: rms(total) = 0.58067E-03 rms(broyden)= 0.58046E-03 rms(prec ) = 0.72758E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0673 7.7206 4.4702 2.7515 2.5171 1.6994 1.6994 1.0288 1.0288 1.1700 1.1700 0.9647 0.9647 0.8782 0.8782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.45835084 -Hartree energ DENC = -3036.55422823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81581816 PAW double counting = 5892.47498630 -5831.02762898 entropy T*S EENTRO = 0.01540044 eigenvalues EBANDS = -567.15984455 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34199481 eV energy without entropy = -91.35739525 energy(sigma->0) = -91.34712829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 436 total energy-change (2. order) :-0.2897528E-04 (-0.5403423E-06) number of electron 50.0000127 magnetization augmentation part 2.0627609 magnetization Broyden mixing: rms(total) = 0.42714E-03 rms(broyden)= 0.42701E-03 rms(prec ) = 0.54020E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0111 7.7306 4.6205 2.6254 2.6254 1.9188 1.4598 1.0521 1.0521 1.1567 1.1567 0.9488 0.9717 0.9717 0.9381 0.9381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.45835084 -Hartree energ DENC = -3036.56691068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81663313 PAW double counting = 5893.04285281 -5831.59572444 entropy T*S EENTRO = 0.01539757 eigenvalues EBANDS = -567.14777422 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34202379 eV energy without entropy = -91.35742136 energy(sigma->0) = -91.34715631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.9770156E-05 (-0.2219963E-06) number of electron 50.0000127 magnetization augmentation part 2.0627609 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.45835084 -Hartree energ DENC = -3036.56153812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81649712 PAW double counting = 5892.85546217 -5831.40824868 entropy T*S EENTRO = 0.01539209 eigenvalues EBANDS = -567.15310017 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34203356 eV energy without entropy = -91.35742565 energy(sigma->0) = -91.34716425 -------------------------------------------------------------------------------------------------------- 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 -79.7149 2 -79.7183 3 -79.7302 4 -79.7465 5 -93.1545 6 -93.1560 7 -93.1687 8 -93.1581 9 -39.6875 10 -39.6542 11 -39.6778 12 -39.6513 13 -39.7155 14 -39.7293 15 -40.4778 16 -39.6999 17 -39.6572 18 -40.4809 E-fermi : -5.7181 XC(G=0): -2.5997 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3270 2.00000 2 -23.8200 2.00000 3 -23.7747 2.00000 4 -23.2538 2.00000 5 -14.3052 2.00000 6 -13.1640 2.00000 7 -12.9942 2.00000 8 -11.0939 2.00000 9 -10.2730 2.00000 10 -9.6143 2.00000 11 -9.3944 2.00000 12 -9.1897 2.00000 13 -9.1767 2.00000 14 -9.0755 2.00000 15 -8.7676 2.00000 16 -8.5804 2.00000 17 -8.1512 2.00000 18 -7.6757 2.00000 19 -7.5770 2.00000 20 -7.2293 2.00000 21 -7.0078 2.00000 22 -6.8863 2.00000 23 -6.1774 2.00547 24 -6.1721 2.00607 25 -5.8803 1.98585 26 0.1752 0.00000 27 0.4028 0.00000 28 0.5105 0.00000 29 0.5622 0.00000 30 0.7276 0.00000 31 1.2960 0.00000 32 1.3887 0.00000 33 1.4958 0.00000 34 1.6378 0.00000 35 1.6614 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3275 2.00000 2 -23.8205 2.00000 3 -23.7751 2.00000 4 -23.2543 2.00000 5 -14.3055 2.00000 6 -13.1644 2.00000 7 -12.9945 2.00000 8 -11.0945 2.00000 9 -10.2712 2.00000 10 -9.6167 2.00000 11 -9.3941 2.00000 12 -9.1911 2.00000 13 -9.1772 2.00000 14 -9.0758 2.00000 15 -8.7678 2.00000 16 -8.5806 2.00000 17 -8.1520 2.00000 18 -7.6772 2.00000 19 -7.5773 2.00000 20 -7.2300 2.00000 21 -7.0084 2.00000 22 -6.8873 2.00000 23 -6.1787 2.00533 24 -6.1700 2.00633 25 -5.8864 1.99985 26 0.2950 0.00000 27 0.3640 0.00000 28 0.5172 0.00000 29 0.7009 0.00000 30 0.7171 0.00000 31 1.0056 0.00000 32 1.3490 0.00000 33 1.5775 0.00000 34 1.6776 0.00000 35 1.6853 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3276 2.00000 2 -23.8205 2.00000 3 -23.7750 2.00000 4 -23.2544 2.00000 5 -14.3049 2.00000 6 -13.1655 2.00000 7 -12.9950 2.00000 8 -11.0937 2.00000 9 -10.2413 2.00000 10 -9.5981 2.00000 11 -9.4827 2.00000 12 -9.3043 2.00000 13 -9.1875 2.00000 14 -8.9084 2.00000 15 -8.7372 2.00000 16 -8.5809 2.00000 17 -8.1842 2.00000 18 -7.6754 2.00000 19 -7.5742 2.00000 20 -7.2307 2.00000 21 -7.0050 2.00000 22 -6.8982 2.00000 23 -6.1832 2.00486 24 -6.1735 2.00591 25 -5.8758 1.97429 26 0.2593 0.00000 27 0.4117 0.00000 28 0.5056 0.00000 29 0.6503 0.00000 30 0.9091 0.00000 31 1.0448 0.00000 32 1.2752 0.00000 33 1.5041 0.00000 34 1.6725 0.00000 35 1.7218 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.3274 2.00000 2 -23.8204 2.00000 3 -23.7750 2.00000 4 -23.2545 2.00000 5 -14.3054 2.00000 6 -13.1643 2.00000 7 -12.9945 2.00000 8 -11.0945 2.00000 9 -10.2729 2.00000 10 -9.6149 2.00000 11 -9.3948 2.00000 12 -9.1905 2.00000 13 -9.1774 2.00000 14 -9.0761 2.00000 15 -8.7680 2.00000 16 -8.5797 2.00000 17 -8.1522 2.00000 18 -7.6768 2.00000 19 -7.5777 2.00000 20 -7.2308 2.00000 21 -7.0067 2.00000 22 -6.8872 2.00000 23 -6.1794 2.00526 24 -6.1723 2.00604 25 -5.8826 1.99127 26 0.2586 0.00000 27 0.4320 0.00000 28 0.5452 0.00000 29 0.6465 0.00000 30 0.7421 0.00000 31 0.8451 0.00000 32 1.3376 0.00000 33 1.4511 0.00000 34 1.6864 0.00000 35 1.7595 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.3276 2.00000 2 -23.8205 2.00000 3 -23.7750 2.00000 4 -23.2543 2.00000 5 -14.3049 2.00000 6 -13.1657 2.00000 7 -12.9949 2.00000 8 -11.0937 2.00000 9 -10.2393 2.00000 10 -9.6000 2.00000 11 -9.4820 2.00000 12 -9.3042 2.00000 13 -9.1885 2.00000 14 -8.9081 2.00000 15 -8.7370 2.00000 16 -8.5806 2.00000 17 -8.1847 2.00000 18 -7.6758 2.00000 19 -7.5738 2.00000 20 -7.2305 2.00000 21 -7.0051 2.00000 22 -6.8979 2.00000 23 -6.1846 2.00473 24 -6.1700 2.00632 25 -5.8810 1.98753 26 0.3138 0.00000 27 0.4843 0.00000 28 0.5663 0.00000 29 0.6587 0.00000 30 0.9240 0.00000 31 1.0720 0.00000 32 1.2738 0.00000 33 1.3989 0.00000 34 1.4866 0.00000 35 1.6042 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.3275 2.00000 2 -23.8204 2.00000 3 -23.7751 2.00000 4 -23.2543 2.00000 5 -14.3049 2.00000 6 -13.1656 2.00000 7 -12.9949 2.00000 8 -11.0937 2.00000 9 -10.2410 2.00000 10 -9.5982 2.00000 11 -9.4827 2.00000 12 -9.3043 2.00000 13 -9.1881 2.00000 14 -8.9084 2.00000 15 -8.7372 2.00000 16 -8.5799 2.00000 17 -8.1847 2.00000 18 -7.6755 2.00000 19 -7.5740 2.00000 20 -7.2312 2.00000 21 -7.0035 2.00000 22 -6.8980 2.00000 23 -6.1841 2.00478 24 -6.1733 2.00594 25 -5.8774 1.97831 26 0.3299 0.00000 27 0.3870 0.00000 28 0.5527 0.00000 29 0.7260 0.00000 30 0.9314 0.00000 31 1.0287 0.00000 32 1.2550 0.00000 33 1.3385 0.00000 34 1.5027 0.00000 35 1.7103 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.3274 2.00000 2 -23.8205 2.00000 3 -23.7751 2.00000 4 -23.2543 2.00000 5 -14.3055 2.00000 6 -13.1644 2.00000 7 -12.9944 2.00000 8 -11.0946 2.00000 9 -10.2709 2.00000 10 -9.6168 2.00000 11 -9.3940 2.00000 12 -9.1915 2.00000 13 -9.1774 2.00000 14 -9.0759 2.00000 15 -8.7677 2.00000 16 -8.5797 2.00000 17 -8.1525 2.00000 18 -7.6771 2.00000 19 -7.5774 2.00000 20 -7.2300 2.00000 21 -7.0070 2.00000 22 -6.8871 2.00000 23 -6.1799 2.00520 24 -6.1694 2.00640 25 -5.8879 2.00317 26 0.2845 0.00000 27 0.4026 0.00000 28 0.5510 0.00000 29 0.7099 0.00000 30 0.8776 0.00000 31 1.0539 0.00000 32 1.1930 0.00000 33 1.3738 0.00000 34 1.6003 0.00000 35 1.7264 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.3272 2.00000 2 -23.8201 2.00000 3 -23.7746 2.00000 4 -23.2539 2.00000 5 -14.3048 2.00000 6 -13.1655 2.00000 7 -12.9946 2.00000 8 -11.0933 2.00000 9 -10.2387 2.00000 10 -9.5999 2.00000 11 -9.4817 2.00000 12 -9.3038 2.00000 13 -9.1887 2.00000 14 -8.9078 2.00000 15 -8.7367 2.00000 16 -8.5794 2.00000 17 -8.1848 2.00000 18 -7.6752 2.00000 19 -7.5733 2.00000 20 -7.2298 2.00000 21 -7.0034 2.00000 22 -6.8971 2.00000 23 -6.1850 2.00470 24 -6.1694 2.00640 25 -5.8820 1.98996 26 0.3331 0.00000 27 0.4482 0.00000 28 0.5790 0.00000 29 0.7124 0.00000 30 1.0456 0.00000 31 1.1869 0.00000 32 1.2706 0.00000 33 1.4015 0.00000 34 1.5112 0.00000 35 1.5803 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 13.686 -16.770 -0.032 -0.020 -0.000 0.040 0.025 0.000 -16.770 20.578 0.040 0.026 0.000 -0.051 -0.032 -0.000 -0.032 0.040 -10.246 0.011 -0.038 12.656 -0.015 0.050 -0.020 0.026 0.011 -10.252 0.061 -0.015 12.665 -0.082 -0.000 0.000 -0.038 0.061 -10.360 0.050 -0.082 12.808 0.040 -0.051 12.656 -0.015 0.050 -15.553 0.020 -0.068 0.025 -0.032 -0.015 12.665 -0.082 0.020 -15.564 0.110 0.000 -0.000 0.050 -0.082 12.808 -0.068 0.110 -15.757 total augmentation occupancy for first ion, spin component: 1 3.020 0.579 0.110 0.068 0.000 0.044 0.028 0.000 0.579 0.140 0.103 0.065 0.000 0.020 0.013 0.000 0.110 0.103 2.253 -0.028 0.075 0.270 -0.016 0.052 0.068 0.065 -0.028 2.289 -0.119 -0.016 0.284 -0.083 0.000 0.000 0.075 -0.119 2.489 0.052 -0.084 0.427 0.044 0.020 0.270 -0.016 0.052 0.036 -0.005 0.015 0.028 0.013 -0.016 0.284 -0.084 -0.005 0.041 -0.023 0.000 0.000 0.052 -0.083 0.427 0.015 -0.023 0.082 ------------------------ 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 228.37940 1161.19673 -320.11983 -20.93760 -45.89050 -728.81300 Hartree 902.18305 1626.11249 508.24682 -24.48836 -34.59095 -474.40853 E(xc) -204.48510 -204.02720 -204.86740 0.11077 -0.00747 -0.61573 Local -1706.52590 -3346.20060 -779.00586 49.55293 80.47332 1179.95975 n-local 14.48940 14.28781 15.21755 -0.84778 0.05895 0.98766 augment 7.57277 7.02258 7.97365 -0.01232 0.01493 0.75495 Kinetic 747.60690 731.57722 761.91860 -3.42617 0.15410 22.18905 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.2464159 -2.4979118 -3.1034197 -0.0485292 0.2123804 0.0541511 in kB -5.2013339 -4.0020976 -4.9722286 -0.0777524 0.3402711 0.0867596 external PRESSURE = -4.7252201 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 ----------------------------------------------------------------------------------------------- -.291E+02 0.176E+03 0.633E+02 0.290E+02 -.189E+03 -.715E+02 0.697E-01 0.129E+02 0.825E+01 -.730E-05 -.949E-03 -.537E-03 -.157E+03 -.515E+02 0.142E+03 0.167E+03 0.547E+02 -.157E+03 -.104E+02 -.328E+01 0.153E+02 -.143E-05 0.126E-03 -.467E-03 0.931E+02 0.648E+02 -.195E+03 -.934E+02 -.721E+02 0.217E+03 0.286E+00 0.732E+01 -.216E+02 0.124E-03 -.161E-04 0.668E-03 0.887E+02 -.146E+03 0.235E+02 -.100E+03 0.152E+03 -.325E+02 0.118E+02 -.584E+01 0.900E+01 -.126E-03 0.259E-03 0.409E-04 0.113E+03 0.141E+03 -.666E+01 -.115E+03 -.144E+03 0.641E+01 0.260E+01 0.236E+01 0.211E+00 0.826E-03 0.833E-04 -.188E-03 -.163E+03 0.880E+02 0.355E+02 0.166E+03 -.898E+02 -.356E+02 -.320E+01 0.174E+01 0.425E-01 -.957E-03 -.462E-04 0.440E-04 0.101E+03 -.982E+02 -.131E+03 -.102E+03 0.100E+03 0.134E+03 0.162E+01 -.171E+01 -.239E+01 0.299E-03 0.288E-04 -.180E-03 -.643E+02 -.158E+03 0.648E+02 0.655E+02 0.161E+03 -.656E+02 -.126E+01 -.331E+01 0.978E+00 -.261E-03 -.331E-03 0.139E-03 0.942E+01 0.424E+02 -.279E+02 -.941E+01 -.451E+02 0.297E+02 -.179E-01 0.267E+01 -.178E+01 0.249E-04 -.118E-03 0.323E-04 0.442E+02 0.149E+02 0.291E+02 -.465E+02 -.149E+02 -.312E+02 0.236E+01 -.773E-02 0.209E+01 0.203E-05 -.289E-04 -.319E-04 -.283E+02 0.269E+02 0.396E+02 0.294E+02 -.284E+02 -.422E+02 -.110E+01 0.151E+01 0.263E+01 -.243E-04 -.777E-04 -.106E-03 -.436E+02 0.121E+02 -.294E+02 0.456E+02 -.123E+02 0.318E+02 -.203E+01 0.213E+00 -.239E+01 0.318E-05 0.101E-04 0.887E-04 0.498E+02 -.191E+02 -.956E+01 -.529E+02 0.199E+02 0.931E+01 0.309E+01 -.813E+00 0.247E+00 -.351E-04 0.302E-04 0.797E-04 -.816E+01 -.244E+02 -.483E+02 0.954E+01 0.257E+02 0.510E+02 -.136E+01 -.121E+01 -.264E+01 0.347E-04 0.730E-04 0.692E-04 -.226E+01 -.175E+02 0.231E+01 0.532E+01 0.217E+02 -.121E+01 -.294E+01 -.405E+01 -.106E+01 0.952E-04 0.177E-04 0.447E-04 0.562E+01 -.302E+02 0.446E+02 -.657E+01 0.317E+02 -.474E+02 0.957E+00 -.147E+01 0.273E+01 0.137E-04 0.572E-04 -.604E-04 -.353E+02 -.367E+02 -.169E+02 0.373E+02 0.386E+02 0.186E+02 -.199E+01 -.182E+01 -.165E+01 -.653E-04 0.363E-04 0.239E-04 0.248E+02 0.567E+01 0.120E+02 -.278E+02 -.989E+01 -.131E+02 0.296E+01 0.407E+01 0.106E+01 0.927E-04 0.596E-05 0.421E-04 ----------------------------------------------------------------------------------------------- -.139E+01 -.927E+01 -.904E+01 0.107E-13 -.249E-13 0.675E-13 0.142E+01 0.929E+01 0.905E+01 0.382E-04 -.840E-03 -.298E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.71053 2.28027 4.93008 -0.026562 0.018071 0.033751 5.89020 4.58281 4.11459 -0.025252 -0.058242 0.028132 3.14072 3.47950 6.80449 0.033149 -0.004105 -0.054754 3.76981 5.69206 5.38767 0.024401 -0.012740 0.022130 3.29980 2.20899 5.76809 0.034808 -0.098343 -0.042362 6.12158 3.00043 4.50100 -0.029660 -0.004874 -0.011464 3.00565 5.11785 6.72653 0.057380 0.095939 -0.089078 5.12250 5.98354 4.49680 -0.032273 0.005740 0.127734 3.30680 0.97126 6.58876 -0.012253 0.005039 0.005187 2.18242 2.21825 4.78015 0.020353 0.003369 0.030145 6.63146 2.30813 3.29288 0.014080 -0.001428 -0.025981 7.08249 2.90444 5.63776 -0.022709 0.029072 -0.011065 1.57436 5.49380 6.61287 -0.044079 0.008742 -0.004465 3.63462 5.67939 7.94777 0.020861 0.009498 0.057189 3.15390 8.95264 4.67518 0.109060 0.178264 0.040698 4.68936 6.64962 3.24765 0.006069 -0.015205 -0.085210 6.05890 6.83968 5.27701 -0.004041 -0.003708 0.024040 2.72578 8.36252 4.52129 -0.123333 -0.155090 -0.044628 ----------------------------------------------------------------------------------- total drift: 0.024830 0.017227 0.006725 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3420335558 eV energy without entropy= -91.3574256492 energy(sigma->0) = -91.34716425 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.233 2.980 0.004 4.217 2 1.236 2.974 0.005 4.214 3 1.239 2.966 0.006 4.211 4 1.234 2.977 0.005 4.215 5 0.672 0.955 0.305 1.932 6 0.671 0.954 0.307 1.932 7 0.674 0.958 0.305 1.936 8 0.672 0.955 0.306 1.933 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 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 0.153 0.001 0.000 0.153 15 0.158 0.001 0.000 0.160 16 0.153 0.001 0.000 0.154 17 0.152 0.001 0.000 0.153 18 0.158 0.001 0.000 0.159 -------------------------------------------------- tot 9.17 15.73 1.24 26.13 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 154.840 User time (sec): 154.096 System time (sec): 0.744 Elapsed time (sec): 154.997 Maximum memory used (kb): 885060. Average memory used (kb): N/A Minor page faults: 167068 Major page faults: 0 Voluntary context switches: 1918