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 05:43:49 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.464 0.256 0.478- 6 1.64 5 1.64 2 0.556 0.477 0.351- 6 1.64 8 1.64 3 0.324 0.375 0.675- 5 1.64 7 1.65 4 0.269 0.639 0.627- 18 0.98 7 1.65 5 0.327 0.251 0.568- 9 1.48 10 1.49 3 1.64 1 1.64 6 0.597 0.337 0.427- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.255 0.513 0.733- 13 1.48 14 1.49 4 1.65 3 1.65 8 0.539 0.640 0.361- 16 1.49 15 1.49 17 1.50 2 1.64 9 0.328 0.124 0.644- 5 1.48 10 0.211 0.259 0.476- 5 1.49 11 0.666 0.250 0.328- 6 1.48 12 0.684 0.368 0.544- 6 1.49 13 0.109 0.494 0.751- 7 1.48 14 0.325 0.542 0.861- 7 1.49 15 0.403 0.679 0.315- 8 1.49 16 0.642 0.707 0.277- 8 1.49 17 0.555 0.685 0.504- 8 1.50 18 0.357 0.677 0.611- 4 0.98 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) 0.464106350 0.256066810 0.477578250 0.556346630 0.476984150 0.351462530 0.323738670 0.374710280 0.675414420 0.268778130 0.638717930 0.627005120 0.327326660 0.251191600 0.568189630 0.596997260 0.336767790 0.426633800 0.255096440 0.513176220 0.733092110 0.538903910 0.640121120 0.361267930 0.328253070 0.123743150 0.644126750 0.210522250 0.259300410 0.476411620 0.665906650 0.250440410 0.327897350 0.683819600 0.367934680 0.543510870 0.109100400 0.494009960 0.750840680 0.324530140 0.542020370 0.861392430 0.402582430 0.678522300 0.314970750 0.641553900 0.707291610 0.276950330 0.555338410 0.685013680 0.503626690 0.357185020 0.676505350 0.610686640 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) 0.46410635 0.25606681 0.47757825 0.55634663 0.47698415 0.35146253 0.32373867 0.37471028 0.67541442 0.26877813 0.63871793 0.62700512 0.32732666 0.25119160 0.56818963 0.59699726 0.33676779 0.42663380 0.25509644 0.51317622 0.73309211 0.53890391 0.64012112 0.36126793 0.32825307 0.12374315 0.64412675 0.21052225 0.25930041 0.47641162 0.66590665 0.25044041 0.32789735 0.68381960 0.36793468 0.54351087 0.10910040 0.49400996 0.75084068 0.32453014 0.54202037 0.86139243 0.40258243 0.67852230 0.31497075 0.64155390 0.70729161 0.27695033 0.55533841 0.68501368 0.50362669 0.35718502 0.67650535 0.61068664 position of ions in cartesian coordinates (Angst): 4.64106350 2.56066810 4.77578250 5.56346630 4.76984150 3.51462530 3.23738670 3.74710280 6.75414420 2.68778130 6.38717930 6.27005120 3.27326660 2.51191600 5.68189630 5.96997260 3.36767790 4.26633800 2.55096440 5.13176220 7.33092110 5.38903910 6.40121120 3.61267930 3.28253070 1.23743150 6.44126750 2.10522250 2.59300410 4.76411620 6.65906650 2.50440410 3.27897350 6.83819600 3.67934680 5.43510870 1.09100400 4.94009960 7.50840680 3.24530140 5.42020370 8.61392430 4.02582430 6.78522300 3.14970750 6.41553900 7.07291610 2.76950330 5.55338410 6.85013680 5.03626690 3.57185020 6.76505350 6.10686640 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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 1338 Maximum index for augmentation-charges 4064 (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) : 0.3658896E+03 (-0.1430068E+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 = 839.29931851 -Hartree energ DENC = -2633.43078969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87083983 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00102698 eigenvalues EBANDS = -272.57561092 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.88960271 eV energy without entropy = 365.88857572 energy(sigma->0) = 365.88926038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3626448E+03 (-0.3496527E+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 = 839.29931851 -Hartree energ DENC = -2633.43078969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87083983 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00201029 eigenvalues EBANDS = -635.22135563 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.24484130 eV energy without entropy = 3.24283101 energy(sigma->0) = 3.24417121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.9879508E+02 (-0.9844770E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.29931851 -Hartree energ DENC = -2633.43078969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87083983 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02291664 eigenvalues EBANDS = -734.03734353 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.55024025 eV energy without entropy = -95.57315689 energy(sigma->0) = -95.55787913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4685858E+01 (-0.4674802E+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 = 839.29931851 -Hartree energ DENC = -2633.43078969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87083983 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03133238 eigenvalues EBANDS = -738.73161770 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.23609869 eV energy without entropy = -100.26743106 energy(sigma->0) = -100.24654281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9360797E-01 (-0.9355921E-01) number of electron 49.9999895 magnetization augmentation part 2.6713682 magnetization Broyden mixing: rms(total) = 0.22253E+01 rms(broyden)= 0.22243E+01 rms(prec ) = 0.27348E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.29931851 -Hartree energ DENC = -2633.43078969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87083983 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03087715 eigenvalues EBANDS = -738.82477044 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.32970665 eV energy without entropy = -100.36058380 energy(sigma->0) = -100.33999904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8633195E+01 (-0.3090043E+01) number of electron 49.9999910 magnetization augmentation part 2.1087371 magnetization Broyden mixing: rms(total) = 0.11691E+01 rms(broyden)= 0.11687E+01 rms(prec ) = 0.13015E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1707 1.1707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.29931851 -Hartree energ DENC = -2736.33440513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.64434729 PAW double counting = 3111.24503606 -3049.66052407 entropy T*S EENTRO = 0.02382320 eigenvalues EBANDS = -632.54925877 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.69651171 eV energy without entropy = -91.72033491 energy(sigma->0) = -91.70445278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8111796E+00 (-0.1825233E+00) number of electron 49.9999912 magnetization augmentation part 2.0220425 magnetization Broyden mixing: rms(total) = 0.48417E+00 rms(broyden)= 0.48410E+00 rms(prec ) = 0.58915E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2660 1.1396 1.3924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.29931851 -Hartree energ DENC = -2762.51436953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.74268467 PAW double counting = 4745.06117303 -4683.58922332 entropy T*S EENTRO = 0.02134572 eigenvalues EBANDS = -607.54141239 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.88533211 eV energy without entropy = -90.90667784 energy(sigma->0) = -90.89244735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3764345E+00 (-0.5562785E-01) number of electron 49.9999911 magnetization augmentation part 2.0451126 magnetization Broyden mixing: rms(total) = 0.16667E+00 rms(broyden)= 0.16665E+00 rms(prec ) = 0.22568E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4693 2.2036 1.1021 1.1021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.29931851 -Hartree energ DENC = -2777.40017474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.98590130 PAW double counting = 5468.67480204 -5407.20520269 entropy T*S EENTRO = 0.01920696 eigenvalues EBANDS = -593.51790015 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.50889757 eV energy without entropy = -90.52810454 energy(sigma->0) = -90.51529990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8187557E-01 (-0.1326973E-01) number of electron 49.9999912 magnetization augmentation part 2.0484988 magnetization Broyden mixing: rms(total) = 0.42296E-01 rms(broyden)= 0.42273E-01 rms(prec ) = 0.83268E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5331 2.3886 1.1099 1.1099 1.5240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.29931851 -Hartree energ DENC = -2793.15289606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.00882462 PAW double counting = 5776.74966309 -5715.33576845 entropy T*S EENTRO = 0.01819735 eigenvalues EBANDS = -578.64951225 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42702200 eV energy without entropy = -90.44521935 energy(sigma->0) = -90.43308779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.4517234E-02 (-0.4679260E-02) number of electron 49.9999912 magnetization augmentation part 2.0373585 magnetization Broyden mixing: rms(total) = 0.32080E-01 rms(broyden)= 0.32066E-01 rms(prec ) = 0.53538E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5522 2.2928 2.2928 0.9209 1.1273 1.1273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.29931851 -Hartree energ DENC = -2801.87330912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38211837 PAW double counting = 5815.26882734 -5753.87001724 entropy T*S EENTRO = 0.01753742 eigenvalues EBANDS = -570.28213126 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42250477 eV energy without entropy = -90.44004219 energy(sigma->0) = -90.42835058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4027190E-02 (-0.7503303E-03) number of electron 49.9999912 magnetization augmentation part 2.0405879 magnetization Broyden mixing: rms(total) = 0.12388E-01 rms(broyden)= 0.12386E-01 rms(prec ) = 0.30635E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5515 2.6645 1.9488 1.0063 1.2335 1.2281 1.2281 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.29931851 -Hartree energ DENC = -2802.55199673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31489460 PAW double counting = 5758.61389615 -5697.18020001 entropy T*S EENTRO = 0.01721186 eigenvalues EBANDS = -569.57480754 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42653196 eV energy without entropy = -90.44374382 energy(sigma->0) = -90.43226925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.3468671E-02 (-0.6629871E-03) number of electron 49.9999912 magnetization augmentation part 2.0446547 magnetization Broyden mixing: rms(total) = 0.13187E-01 rms(broyden)= 0.13177E-01 rms(prec ) = 0.23008E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5088 2.6005 2.6005 0.9501 1.1228 1.1228 1.0824 1.0824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.29931851 -Hartree energ DENC = -2804.96667385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39033892 PAW double counting = 5760.23593995 -5698.79130062 entropy T*S EENTRO = 0.01681423 eigenvalues EBANDS = -567.24958897 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43000063 eV energy without entropy = -90.44681486 energy(sigma->0) = -90.43560537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.2413518E-02 (-0.1611596E-03) number of electron 49.9999912 magnetization augmentation part 2.0427492 magnetization Broyden mixing: rms(total) = 0.74403E-02 rms(broyden)= 0.74386E-02 rms(prec ) = 0.14475E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6332 3.2506 2.5705 1.9479 0.9248 1.0868 1.0868 1.0991 1.0991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.29931851 -Hartree energ DENC = -2805.89809813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38632484 PAW double counting = 5745.01980589 -5683.57421321 entropy T*S EENTRO = 0.01675241 eigenvalues EBANDS = -566.31745565 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43241415 eV energy without entropy = -90.44916655 energy(sigma->0) = -90.43799828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3127082E-02 (-0.1429169E-03) number of electron 49.9999912 magnetization augmentation part 2.0413735 magnetization Broyden mixing: rms(total) = 0.65961E-02 rms(broyden)= 0.65929E-02 rms(prec ) = 0.98377E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7058 4.3620 2.4169 2.4169 1.1479 1.1479 1.0602 0.8862 0.9572 0.9572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.29931851 -Hartree energ DENC = -2807.31001908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41986396 PAW double counting = 5753.42823484 -5691.98277413 entropy T*S EENTRO = 0.01657612 eigenvalues EBANDS = -564.94189264 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43554123 eV energy without entropy = -90.45211735 energy(sigma->0) = -90.44106660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1690367E-02 (-0.3167186E-04) number of electron 49.9999912 magnetization augmentation part 2.0404651 magnetization Broyden mixing: rms(total) = 0.53159E-02 rms(broyden)= 0.53150E-02 rms(prec ) = 0.75798E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7284 4.9069 2.5322 2.4738 1.0648 1.0648 1.2019 1.0954 1.0954 0.9246 0.9246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.29931851 -Hartree energ DENC = -2807.82290447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43444261 PAW double counting = 5757.22376802 -5695.78064638 entropy T*S EENTRO = 0.01647618 eigenvalues EBANDS = -564.44283727 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43723160 eV energy without entropy = -90.45370778 energy(sigma->0) = -90.44272366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1373568E-02 (-0.9986212E-04) number of electron 49.9999912 magnetization augmentation part 2.0426210 magnetization Broyden mixing: rms(total) = 0.36409E-02 rms(broyden)= 0.36352E-02 rms(prec ) = 0.51225E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8501 5.9853 2.8975 2.5669 1.8059 1.0197 1.0197 1.1153 1.1153 0.9784 0.9784 0.8689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.29931851 -Hartree energ DENC = -2807.73697941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41949194 PAW double counting = 5751.24629779 -5689.79877107 entropy T*S EENTRO = 0.01646097 eigenvalues EBANDS = -564.51957509 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43860517 eV energy without entropy = -90.45506614 energy(sigma->0) = -90.44409216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.8103816E-03 (-0.1345029E-04) number of electron 49.9999912 magnetization augmentation part 2.0426326 magnetization Broyden mixing: rms(total) = 0.32274E-02 rms(broyden)= 0.32272E-02 rms(prec ) = 0.40384E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8737 6.4946 3.0845 2.3304 2.3304 1.0292 1.0292 1.1360 1.1360 1.0151 1.0151 0.9980 0.8857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.29931851 -Hartree energ DENC = -2807.77987707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41703934 PAW double counting = 5751.98984896 -5690.54288032 entropy T*S EENTRO = 0.01647849 eigenvalues EBANDS = -564.47449464 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43941555 eV energy without entropy = -90.45589403 energy(sigma->0) = -90.44490838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3192337E-03 (-0.9208788E-05) number of electron 49.9999912 magnetization augmentation part 2.0425060 magnetization Broyden mixing: rms(total) = 0.15746E-02 rms(broyden)= 0.15738E-02 rms(prec ) = 0.20214E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9405 6.9471 3.5525 2.4359 2.4230 1.7232 1.0591 1.0591 1.1320 1.1320 0.9997 0.9997 0.8817 0.8817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.29931851 -Hartree energ DENC = -2807.73310277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41304069 PAW double counting = 5752.76195421 -5691.31432597 entropy T*S EENTRO = 0.01646296 eigenvalues EBANDS = -564.51823362 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43973478 eV energy without entropy = -90.45619774 energy(sigma->0) = -90.44522244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.1664764E-03 (-0.7303440E-05) number of electron 49.9999912 magnetization augmentation part 2.0418062 magnetization Broyden mixing: rms(total) = 0.88964E-03 rms(broyden)= 0.88812E-03 rms(prec ) = 0.11075E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9280 7.2108 4.0170 2.6472 2.1827 1.8034 1.0446 1.0446 1.1128 1.1128 1.0954 1.0954 0.9831 0.8286 0.8137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.29931851 -Hartree energ DENC = -2807.79466938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41756521 PAW double counting = 5756.28115158 -5694.83464097 entropy T*S EENTRO = 0.01645269 eigenvalues EBANDS = -564.46023009 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43990126 eV energy without entropy = -90.45635394 energy(sigma->0) = -90.44538549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.3038444E-04 (-0.5662518E-06) number of electron 49.9999912 magnetization augmentation part 2.0418023 magnetization Broyden mixing: rms(total) = 0.92849E-03 rms(broyden)= 0.92840E-03 rms(prec ) = 0.11255E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9394 7.4838 4.0811 2.5973 2.2120 2.2120 1.0810 1.0810 1.1421 1.1421 1.2222 1.2222 1.0174 0.9111 0.8430 0.8430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.29931851 -Hartree energ DENC = -2807.78969473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41736352 PAW double counting = 5755.89827133 -5694.45183650 entropy T*S EENTRO = 0.01646344 eigenvalues EBANDS = -564.46496841 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43993164 eV energy without entropy = -90.45639509 energy(sigma->0) = -90.44541946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 395 total energy-change (2. order) :-0.3849600E-04 (-0.7257004E-06) number of electron 49.9999912 magnetization augmentation part 2.0418366 magnetization Broyden mixing: rms(total) = 0.62719E-03 rms(broyden)= 0.62710E-03 rms(prec ) = 0.79504E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9256 7.5510 4.3159 2.7514 2.7514 2.0904 1.0735 1.0735 1.3413 1.0770 1.0770 1.1364 1.1364 0.9162 0.8663 0.8663 0.7859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.29931851 -Hartree energ DENC = -2807.78115216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41721553 PAW double counting = 5754.62580767 -5693.17942660 entropy T*S EENTRO = 0.01647163 eigenvalues EBANDS = -564.47335593 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43997014 eV energy without entropy = -90.45644177 energy(sigma->0) = -90.44546068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.8265713E-05 (-0.5364757E-06) number of electron 49.9999912 magnetization augmentation part 2.0418366 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.29931851 -Hartree energ DENC = -2807.76757949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41644092 PAW double counting = 5754.16796521 -5692.72135710 entropy T*S EENTRO = 0.01646312 eigenvalues EBANDS = -564.48638077 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43997840 eV energy without entropy = -90.45644152 energy(sigma->0) = -90.44546611 -------------------------------------------------------------------------------------------------------- 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 -79.6993 2 -79.7536 3 -79.6667 4 -79.6259 5 -93.0942 6 -93.1168 7 -92.9678 8 -92.9055 9 -39.6364 10 -39.6313 11 -39.6654 12 -39.6479 13 -39.6365 14 -39.5822 15 -39.7933 16 -39.8517 17 -39.9674 18 -43.8635 E-fermi : -5.8104 XC(G=0): -2.6568 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2145 2.00000 2 -24.0291 2.00000 3 -23.6960 2.00000 4 -23.3613 2.00000 5 -14.1283 2.00000 6 -13.4175 2.00000 7 -12.6575 2.00000 8 -11.6237 2.00000 9 -10.6182 2.00000 10 -9.7305 2.00000 11 -9.4739 2.00000 12 -9.2683 2.00000 13 -9.0569 2.00000 14 -8.6215 2.00000 15 -8.4656 2.00000 16 -8.2261 2.00000 17 -7.9461 2.00000 18 -7.7767 2.00000 19 -7.1562 2.00000 20 -6.9013 2.00000 21 -6.7677 2.00000 22 -6.5721 2.00000 23 -6.3328 2.00138 24 -6.2175 2.01424 25 -5.9721 1.98440 26 -0.0229 0.00000 27 0.0371 0.00000 28 0.5325 0.00000 29 0.6557 0.00000 30 0.7177 0.00000 31 1.0896 0.00000 32 1.3683 0.00000 33 1.5013 0.00000 34 1.6430 0.00000 35 1.6485 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2150 2.00000 2 -24.0296 2.00000 3 -23.6965 2.00000 4 -23.3617 2.00000 5 -14.1285 2.00000 6 -13.4178 2.00000 7 -12.6580 2.00000 8 -11.6241 2.00000 9 -10.6178 2.00000 10 -9.7302 2.00000 11 -9.4765 2.00000 12 -9.2687 2.00000 13 -9.0567 2.00000 14 -8.6219 2.00000 15 -8.4656 2.00000 16 -8.2258 2.00000 17 -7.9472 2.00000 18 -7.7775 2.00000 19 -7.1585 2.00000 20 -6.9031 2.00000 21 -6.7683 2.00000 22 -6.5732 2.00000 23 -6.3355 2.00130 24 -6.2117 2.01565 25 -5.9775 1.99717 26 0.0116 0.00000 27 0.1240 0.00000 28 0.5791 0.00000 29 0.6731 0.00000 30 0.7735 0.00000 31 0.9270 0.00000 32 1.2437 0.00000 33 1.4343 0.00000 34 1.6170 0.00000 35 1.6954 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.270E+02 0.166E+03 0.560E+02 0.274E+02 -.181E+03 -.637E+02 -.535E+00 0.152E+02 0.780E+01 -.202E-03 -.638E-03 0.135E-03 -.539E+02 -.355E+02 0.142E+03 0.495E+02 0.301E+02 -.159E+03 0.439E+01 0.533E+01 0.170E+02 0.453E-03 0.318E-04 -.123E-02 0.135E+02 0.564E+02 -.133E+03 -.105E+01 -.585E+02 0.144E+03 -.124E+02 0.222E+01 -.106E+02 0.374E-04 -.221E-03 0.458E-03 0.103E+03 -.164E+03 0.249E+02 -.137E+03 0.174E+03 -.392E+02 0.339E+02 -.937E+01 0.143E+02 -.118E-02 0.873E-03 0.244E-03 0.107E+03 0.135E+03 0.141E+01 -.110E+03 -.137E+03 -.157E+01 0.296E+01 0.230E+01 0.762E-01 -.394E-03 -.311E-03 0.411E-03 -.156E+03 0.654E+02 0.157E+02 0.160E+03 -.666E+02 -.150E+02 -.364E+01 0.116E+01 -.755E+00 0.158E-03 0.724E-03 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--------------------------------------------------- free energy TOTEN = -90.4399784037 eV energy without entropy= -90.4564415204 energy(sigma->0) = -90.44546611 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.980 0.005 4.219 2 1.234 2.976 0.005 4.214 3 1.235 2.977 0.005 4.216 4 1.246 2.944 0.010 4.200 5 0.671 0.960 0.311 1.942 6 0.671 0.960 0.311 1.942 7 0.675 0.962 0.301 1.938 8 0.687 0.979 0.206 1.872 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 0.150 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.152 0.006 0.000 0.158 -------------------------------------------------- tot 9.17 15.75 1.15 26.07 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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): 155.745 User time (sec): 154.841 System time (sec): 0.904 Elapsed time (sec): 155.924 Maximum memory used (kb): 886184. Average memory used (kb): N/A Minor page faults: 174774 Major page faults: 0 Voluntary context switches: 2734