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 03:14:53 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 0.237 0.493- 6 1.63 5 1.64 2 0.595 0.468 0.418- 6 1.64 8 1.66 3 0.314 0.351 0.679- 7 1.64 5 1.65 4 0.357 0.557 0.516- 7 1.65 8 1.65 5 0.332 0.223 0.577- 9 1.49 10 1.50 1 1.64 3 1.65 6 0.613 0.308 0.450- 12 1.48 11 1.48 1 1.63 2 1.64 7 0.293 0.513 0.662- 13 1.47 14 1.48 3 1.64 4 1.65 8 0.498 0.600 0.443- 16 1.48 17 1.49 4 1.65 2 1.66 9 0.336 0.099 0.660- 5 1.49 10 0.218 0.217 0.481- 5 1.50 11 0.662 0.235 0.331- 6 1.48 12 0.708 0.292 0.561- 6 1.48 13 0.149 0.546 0.658- 7 1.47 14 0.368 0.585 0.766- 7 1.48 15 0.349 0.870 0.473- 18 0.76 16 0.450 0.667 0.320- 8 1.48 17 0.579 0.692 0.530- 8 1.49 18 0.318 0.814 0.513- 15 0.76 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) 0.471453090 0.236953250 0.492689920 0.594810410 0.467744630 0.418167150 0.313694490 0.351298280 0.678875440 0.356734110 0.556938590 0.516024280 0.331730860 0.222811800 0.577349260 0.612566790 0.307532140 0.449894160 0.292978110 0.513119700 0.661551090 0.498310620 0.600312720 0.443339100 0.335908510 0.098792210 0.660237600 0.217699290 0.216648390 0.480647630 0.661660950 0.235251020 0.330827790 0.708321600 0.291762670 0.561161080 0.149478780 0.546176160 0.658141360 0.368325120 0.584706250 0.766398090 0.349412590 0.869919380 0.472946610 0.450052460 0.667132120 0.320497040 0.578738670 0.691820710 0.529618490 0.318209580 0.813597850 0.512691780 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) 0.47145309 0.23695325 0.49268992 0.59481041 0.46774463 0.41816715 0.31369449 0.35129828 0.67887544 0.35673411 0.55693859 0.51602428 0.33173086 0.22281180 0.57734926 0.61256679 0.30753214 0.44989416 0.29297811 0.51311970 0.66155109 0.49831062 0.60031272 0.44333910 0.33590851 0.09879221 0.66023760 0.21769929 0.21664839 0.48064763 0.66166095 0.23525102 0.33082779 0.70832160 0.29176267 0.56116108 0.14947878 0.54617616 0.65814136 0.36832512 0.58470625 0.76639809 0.34941259 0.86991938 0.47294661 0.45005246 0.66713212 0.32049704 0.57873867 0.69182071 0.52961849 0.31820958 0.81359785 0.51269178 position of ions in cartesian coordinates (Angst): 4.71453090 2.36953250 4.92689920 5.94810410 4.67744630 4.18167150 3.13694490 3.51298280 6.78875440 3.56734110 5.56938590 5.16024280 3.31730860 2.22811800 5.77349260 6.12566790 3.07532140 4.49894160 2.92978110 5.13119700 6.61551090 4.98310620 6.00312720 4.43339100 3.35908510 0.98792210 6.60237600 2.17699290 2.16648390 4.80647630 6.61660950 2.35251020 3.30827790 7.08321600 2.91762670 5.61161080 1.49478780 5.46176160 6.58141360 3.68325120 5.84706250 7.66398090 3.49412590 8.69919380 4.72946610 4.50052460 6.67132120 3.20497040 5.78738670 6.91820710 5.29618490 3.18209580 8.13597850 5.12691780 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 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 : 632 total energy-change (2. order) : 0.3723663E+03 (-0.1431873E+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 = 1111.32195101 -Hartree energ DENC = -2902.17440562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.22753993 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00842921 eigenvalues EBANDS = -269.72519329 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 372.36628081 eV energy without entropy = 372.37471002 energy(sigma->0) = 372.36909055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3685711E+03 (-0.3562668E+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 = 1111.32195101 -Hartree energ DENC = -2902.17440562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.22753993 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01035625 eigenvalues EBANDS = -638.31508612 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.79517343 eV energy without entropy = 3.78481719 energy(sigma->0) = 3.79172135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1002767E+03 (-0.9995355E+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 = 1111.32195101 -Hartree energ DENC = -2902.17440562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.22753993 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01538667 eigenvalues EBANDS = -738.59684461 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.48155463 eV energy without entropy = -96.49694130 energy(sigma->0) = -96.48668352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4569205E+01 (-0.4555666E+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 = 1111.32195101 -Hartree energ DENC = -2902.17440562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.22753993 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01831747 eigenvalues EBANDS = -743.16898034 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.05075955 eV energy without entropy = -101.06907703 energy(sigma->0) = -101.05686538 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9226201E-01 (-0.9220984E-01) number of electron 49.9999989 magnetization augmentation part 2.6937692 magnetization Broyden mixing: rms(total) = 0.22688E+01 rms(broyden)= 0.22679E+01 rms(prec ) = 0.27705E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1111.32195101 -Hartree energ DENC = -2902.17440562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.22753993 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01801903 eigenvalues EBANDS = -743.26094390 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.14302156 eV energy without entropy = -101.16104059 energy(sigma->0) = -101.14902791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8616341E+01 (-0.3060743E+01) number of electron 49.9999995 magnetization augmentation part 2.1277962 magnetization Broyden mixing: rms(total) = 0.11881E+01 rms(broyden)= 0.11877E+01 rms(prec ) = 0.13206E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1938 1.1938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1111.32195101 -Hartree energ DENC = -3003.78285457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.02344324 PAW double counting = 3157.47683267 -3095.86166257 entropy T*S EENTRO = 0.01712264 eigenvalues EBANDS = -638.35666404 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.52668043 eV energy without entropy = -92.54380307 energy(sigma->0) = -92.53238798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8619533E+00 (-0.1699204E+00) number of electron 49.9999996 magnetization augmentation part 2.0412944 magnetization Broyden mixing: rms(total) = 0.47993E+00 rms(broyden)= 0.47987E+00 rms(prec ) = 0.58407E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2800 1.1125 1.4476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1111.32195101 -Hartree energ DENC = -3030.46297559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.19506984 PAW double counting = 4877.49495253 -4816.00957773 entropy T*S EENTRO = 0.01501639 eigenvalues EBANDS = -612.85431482 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.66472717 eV energy without entropy = -91.67974356 energy(sigma->0) = -91.66973263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3761843E+00 (-0.5447307E-01) number of electron 49.9999995 magnetization augmentation part 2.0608827 magnetization Broyden mixing: rms(total) = 0.16249E+00 rms(broyden)= 0.16248E+00 rms(prec ) = 0.22171E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4727 2.1931 1.1125 1.1125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1111.32195101 -Hartree energ DENC = -3046.21369849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.49041144 PAW double counting = 5650.61601482 -5589.14249286 entropy T*S EENTRO = 0.01349695 eigenvalues EBANDS = -598.00937695 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28854289 eV energy without entropy = -91.30203984 energy(sigma->0) = -91.29304188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8192825E-01 (-0.1275967E-01) number of electron 49.9999995 magnetization augmentation part 2.0626186 magnetization Broyden mixing: rms(total) = 0.42479E-01 rms(broyden)= 0.42459E-01 rms(prec ) = 0.85801E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5694 2.4278 1.0955 1.0955 1.6586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1111.32195101 -Hartree energ DENC = -3061.99481808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48263857 PAW double counting = 5949.62595775 -5888.20751606 entropy T*S EENTRO = 0.01323444 eigenvalues EBANDS = -583.08321347 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.20661464 eV energy without entropy = -91.21984908 energy(sigma->0) = -91.21102612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 733 total energy-change (2. order) : 0.9067833E-02 (-0.4152425E-02) number of electron 49.9999995 magnetization augmentation part 2.0527912 magnetization Broyden mixing: rms(total) = 0.29241E-01 rms(broyden)= 0.29229E-01 rms(prec ) = 0.52946E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6628 2.5093 2.5093 0.9601 1.1677 1.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1111.32195101 -Hartree energ DENC = -3071.70389074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86080832 PAW double counting = 5964.78271129 -5903.37746284 entropy T*S EENTRO = 0.01334704 eigenvalues EBANDS = -573.73016208 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.19754681 eV energy without entropy = -91.21089385 energy(sigma->0) = -91.20199582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4620371E-02 (-0.1200295E-02) number of electron 49.9999995 magnetization augmentation part 2.0596152 magnetization Broyden mixing: rms(total) = 0.14861E-01 rms(broyden)= 0.14854E-01 rms(prec ) = 0.30120E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6279 2.7340 1.9997 1.7494 0.9581 1.1630 1.1630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1111.32195101 -Hartree energ DENC = -3073.38460155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78085817 PAW double counting = 5881.69139987 -5820.23981241 entropy T*S EENTRO = 0.01340626 eigenvalues EBANDS = -572.02051972 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.20216718 eV energy without entropy = -91.21557344 energy(sigma->0) = -91.20663593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.2652621E-02 (-0.2370588E-03) number of electron 49.9999995 magnetization augmentation part 2.0590765 magnetization Broyden mixing: rms(total) = 0.96806E-02 rms(broyden)= 0.96799E-02 rms(prec ) = 0.19231E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7690 3.5347 2.5163 2.0459 1.1541 1.1541 0.9555 1.0222 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1111.32195101 -Hartree energ DENC = -3076.12399094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87878837 PAW double counting = 5903.64861243 -5842.19733773 entropy T*S EENTRO = 0.01337039 eigenvalues EBANDS = -569.38136452 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.20481980 eV energy without entropy = -91.21819019 energy(sigma->0) = -91.20927660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.3898119E-02 (-0.1624315E-03) number of electron 49.9999995 magnetization augmentation part 2.0573910 magnetization Broyden mixing: rms(total) = 0.47530E-02 rms(broyden)= 0.47500E-02 rms(prec ) = 0.94044E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7597 3.8671 2.4807 2.2055 0.9377 1.1391 1.1391 1.1543 1.1543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1111.32195101 -Hartree energ DENC = -3078.01371230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89893896 PAW double counting = 5901.24210990 -5839.78823388 entropy T*S EENTRO = 0.01337347 eigenvalues EBANDS = -567.51829628 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.20871792 eV energy without entropy = -91.22209138 energy(sigma->0) = -91.21317574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.2806179E-02 (-0.5136123E-04) number of electron 49.9999995 magnetization augmentation part 2.0579339 magnetization Broyden mixing: rms(total) = 0.31422E-02 rms(broyden)= 0.31406E-02 rms(prec ) = 0.59941E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8903 5.2736 2.5796 2.4172 0.9201 1.1867 1.2048 1.2048 1.1131 1.1131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1111.32195101 -Hartree energ DENC = -3078.42431824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89805204 PAW double counting = 5903.11483858 -5841.66063456 entropy T*S EENTRO = 0.01342579 eigenvalues EBANDS = -567.10998993 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21152410 eV energy without entropy = -91.22494989 energy(sigma->0) = -91.21599936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.2058712E-02 (-0.3333047E-04) number of electron 49.9999995 magnetization augmentation part 2.0567956 magnetization Broyden mixing: rms(total) = 0.32066E-02 rms(broyden)= 0.32054E-02 rms(prec ) = 0.46787E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9079 5.8410 2.7226 2.2686 1.9743 0.9580 0.9580 1.1229 1.1229 1.0552 1.0552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1111.32195101 -Hartree energ DENC = -3078.83997290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90901120 PAW double counting = 5909.27007308 -5847.81978862 entropy T*S EENTRO = 0.01343932 eigenvalues EBANDS = -566.70344710 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21358281 eV energy without entropy = -91.22702213 energy(sigma->0) = -91.21806258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1217090E-02 (-0.1741983E-04) number of electron 49.9999995 magnetization augmentation part 2.0574440 magnetization Broyden mixing: rms(total) = 0.83957E-03 rms(broyden)= 0.83820E-03 rms(prec ) = 0.18647E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0377 6.8957 3.2663 2.5461 1.9995 1.4070 1.1532 1.1532 0.9441 0.9441 1.0525 1.0525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1111.32195101 -Hartree energ DENC = -3078.71846079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89507601 PAW double counting = 5903.63623726 -5842.18376300 entropy T*S EENTRO = 0.01343219 eigenvalues EBANDS = -566.81442377 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21479990 eV energy without entropy = -91.22823209 energy(sigma->0) = -91.21927729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.6687368E-03 (-0.6423977E-05) number of electron 49.9999995 magnetization augmentation part 2.0576440 magnetization Broyden mixing: rms(total) = 0.10516E-02 rms(broyden)= 0.10512E-02 rms(prec ) = 0.14439E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0800 7.2649 3.7090 2.5918 2.2614 1.7802 1.0810 1.0810 1.1368 1.1368 0.9396 0.9885 0.9885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1111.32195101 -Hartree energ DENC = -3078.68727832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89307611 PAW double counting = 5903.56488375 -5842.11190929 entropy T*S EENTRO = 0.01343304 eigenvalues EBANDS = -566.84477613 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21546864 eV energy without entropy = -91.22890168 energy(sigma->0) = -91.21994632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) :-0.2531679E-03 (-0.2590984E-05) number of electron 49.9999995 magnetization augmentation part 2.0575484 magnetization Broyden mixing: rms(total) = 0.48925E-03 rms(broyden)= 0.48906E-03 rms(prec ) = 0.65420E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1051 7.4847 4.1219 2.6786 2.6786 1.7362 1.0668 1.0668 1.3809 1.1708 1.1708 0.9893 0.9106 0.9106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1111.32195101 -Hartree energ DENC = -3078.66923599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89261107 PAW double counting = 5903.59271396 -5842.13981087 entropy T*S EENTRO = 0.01344259 eigenvalues EBANDS = -566.86254478 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21572180 eV energy without entropy = -91.22916439 energy(sigma->0) = -91.22020267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.7443109E-04 (-0.1426369E-05) number of electron 49.9999995 magnetization augmentation part 2.0574156 magnetization Broyden mixing: rms(total) = 0.52496E-03 rms(broyden)= 0.52474E-03 rms(prec ) = 0.66650E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0721 7.7168 4.4948 2.6582 2.5222 1.7374 1.6179 1.0926 1.0926 1.1636 1.1636 0.9805 0.9805 0.8941 0.8941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1111.32195101 -Hartree energ DENC = -3078.67322428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89301080 PAW double counting = 5903.99657143 -5842.54382073 entropy T*S EENTRO = 0.01344291 eigenvalues EBANDS = -566.85887858 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21579623 eV energy without entropy = -91.22923915 energy(sigma->0) = -91.22027721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1044944E-04 (-0.2669193E-06) number of electron 49.9999995 magnetization augmentation part 2.0573815 magnetization Broyden mixing: rms(total) = 0.32480E-03 rms(broyden)= 0.32474E-03 rms(prec ) = 0.41707E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0233 7.7761 4.5895 2.6530 2.6530 1.8792 1.1328 1.1328 1.4194 1.1488 1.1488 0.9425 0.9484 0.9484 0.9881 0.9881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1111.32195101 -Hartree energ DENC = -3078.68172769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89357471 PAW double counting = 5904.28170271 -5842.82903919 entropy T*S EENTRO = 0.01343819 eigenvalues EBANDS = -566.85085761 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21580668 eV energy without entropy = -91.22924487 energy(sigma->0) = -91.22028608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 415 total energy-change (2. order) :-0.1011184E-04 (-0.3578918E-06) number of electron 49.9999995 magnetization augmentation part 2.0573719 magnetization Broyden mixing: rms(total) = 0.19094E-03 rms(broyden)= 0.19069E-03 rms(prec ) = 0.24756E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0215 7.9160 4.7978 2.7696 2.6269 1.9829 1.7429 1.2135 1.2135 1.1393 1.1393 1.1250 1.1250 0.9235 0.9617 0.9617 0.7048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1111.32195101 -Hartree energ DENC = -3078.67875924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89349746 PAW double counting = 5904.12337025 -5842.67070121 entropy T*S EENTRO = 0.01343602 eigenvalues EBANDS = -566.85376228 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21581680 eV energy without entropy = -91.22925281 energy(sigma->0) = -91.22029547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) :-0.7758954E-05 (-0.1336154E-06) number of electron 49.9999995 magnetization augmentation part 2.0573719 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1111.32195101 -Hartree energ DENC = -3078.67816163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89348162 PAW double counting = 5904.08082035 -5842.62816638 entropy T*S EENTRO = 0.01343656 eigenvalues EBANDS = -566.85433728 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21582455 eV energy without entropy = -91.22926112 energy(sigma->0) = -91.22030341 -------------------------------------------------------------------------------------------------------- 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 -79.7055 2 -79.7211 3 -79.7200 4 -79.6728 5 -93.1533 6 -93.0858 7 -93.1488 8 -93.1788 9 -39.6403 10 -39.6106 11 -39.6588 12 -39.5967 13 -39.8681 14 -39.8478 15 -40.4934 16 -39.7515 17 -39.6475 18 -40.5307 E-fermi : -5.7024 XC(G=0): -2.5756 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3435 2.00000 2 -23.8149 2.00000 3 -23.7545 2.00000 4 -23.2340 2.00000 5 -14.2427 2.00000 6 -13.1096 2.00000 7 -12.9643 2.00000 8 -11.0317 2.00000 9 -10.4180 2.00000 10 -9.6272 2.00000 11 -9.4994 2.00000 12 -9.2733 2.00000 13 -9.2122 2.00000 14 -8.9211 2.00000 15 -8.7514 2.00000 16 -8.5683 2.00000 17 -8.1415 2.00000 18 -7.6774 2.00000 19 -7.5213 2.00000 20 -7.2056 2.00000 21 -6.9937 2.00000 22 -6.8293 2.00000 23 -6.2376 2.00102 24 -6.1733 2.00432 25 -5.8675 1.99262 26 0.1972 0.00000 27 0.3369 0.00000 28 0.4706 0.00000 29 0.5802 0.00000 30 0.7449 0.00000 31 1.2233 0.00000 32 1.3806 0.00000 33 1.4910 0.00000 34 1.6307 0.00000 35 1.7977 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3440 2.00000 2 -23.8154 2.00000 3 -23.7550 2.00000 4 -23.2345 2.00000 5 -14.2429 2.00000 6 -13.1100 2.00000 7 -12.9646 2.00000 8 -11.0322 2.00000 9 -10.4168 2.00000 10 -9.6289 2.00000 11 -9.4986 2.00000 12 -9.2752 2.00000 13 -9.2132 2.00000 14 -8.9215 2.00000 15 -8.7509 2.00000 16 -8.5692 2.00000 17 -8.1420 2.00000 18 -7.6786 2.00000 19 -7.5220 2.00000 20 -7.2057 2.00000 21 -6.9947 2.00000 22 -6.8301 2.00000 23 -6.2370 2.00103 24 -6.1738 2.00428 25 -5.8725 2.00379 26 0.2797 0.00000 27 0.3599 0.00000 28 0.4892 0.00000 29 0.6925 0.00000 30 0.7378 0.00000 31 0.9993 0.00000 32 1.2807 0.00000 33 1.4705 0.00000 34 1.6991 0.00000 35 1.7370 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0.03413 -0.15893 -0.66601 Local -1831.84425 -3366.92892 -717.55653 108.11669 177.63474 1149.18698 n-local 15.85488 15.22346 14.31833 -0.58986 0.67556 1.66621 augment 7.37553 6.96872 7.99510 0.00470 0.08002 0.67902 Kinetic 746.67242 732.65147 762.84497 -1.57508 4.97707 22.22381 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.1144939 -2.7404188 -1.5498271 0.1903082 0.0247026 -0.4224128 in kB -4.9899715 -4.3906368 -2.4830979 0.3049075 0.0395779 -0.6767802 external PRESSURE = -3.9545687 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 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5.56939 5.16024 0.079661 0.031341 0.075631 3.31731 2.22812 5.77349 -0.036665 -0.190748 -0.028523 6.12567 3.07532 4.49894 0.018785 -0.074750 0.039736 2.92978 5.13120 6.61551 0.264739 -0.015408 -0.377098 4.98311 6.00313 4.43339 0.079009 -0.201251 0.205883 3.35909 0.98792 6.60238 0.059853 0.137198 -0.030211 2.17699 2.16648 4.80648 0.109439 0.057763 0.050383 6.61661 2.35251 3.30828 0.034047 0.074604 -0.234571 7.08322 2.91763 5.61161 0.162607 0.057110 0.201801 1.49479 5.46176 6.58141 -0.225167 0.054076 0.074639 3.68325 5.84706 7.66398 0.003354 0.023354 0.298013 3.49413 8.69919 4.72947 -0.091092 -0.076478 0.110687 4.50052 6.67132 3.20497 0.324499 -0.114057 -0.283791 5.78739 6.91821 5.29618 -0.089077 -0.002173 -0.022106 3.18210 8.13598 5.12692 0.042562 0.217054 -0.114726 ----------------------------------------------------------------------------------- total drift: -0.026021 -0.001822 0.003818 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.2158245542 eV energy without entropy= -91.2292611170 energy(sigma->0) = -91.22030341 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.985 0.004 4.222 2 1.236 2.967 0.005 4.208 3 1.239 2.969 0.006 4.214 4 1.238 2.969 0.005 4.213 5 0.671 0.953 0.305 1.928 6 0.672 0.963 0.314 1.949 7 0.678 0.969 0.307 1.953 8 0.674 0.947 0.297 1.918 9 0.152 0.001 0.000 0.152 10 0.151 0.001 0.000 0.152 11 0.154 0.001 0.000 0.154 12 0.154 0.001 0.000 0.155 13 0.154 0.001 0.000 0.154 14 0.153 0.001 0.000 0.154 15 0.156 0.001 0.000 0.157 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.156 0.001 0.000 0.157 -------------------------------------------------- tot 9.17 15.73 1.24 26.15 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.555 User time (sec): 157.667 System time (sec): 0.888 Elapsed time (sec): 159.000 Maximum memory used (kb): 893156. Average memory used (kb): N/A Minor page faults: 171811 Major page faults: 0 Voluntary context switches: 4466