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 03:23:18 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.472 0.217 0.495- 5 1.64 6 1.64 2 0.567 0.453 0.400- 6 1.64 8 1.65 3 0.325 0.350 0.678- 7 1.64 5 1.65 4 0.374 0.580 0.542- 8 1.63 7 1.65 5 0.334 0.216 0.583- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.605 0.299 0.444- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.299 0.513 0.673- 14 1.49 13 1.49 3 1.64 4 1.65 8 0.509 0.598 0.452- 17 1.49 16 1.49 4 1.63 2 1.65 9 0.337 0.097 0.672- 5 1.48 10 0.218 0.213 0.490- 5 1.49 11 0.660 0.229 0.326- 6 1.48 12 0.704 0.304 0.556- 6 1.49 13 0.153 0.541 0.657- 7 1.49 14 0.355 0.570 0.798- 7 1.49 15 0.320 0.897 0.422- 18 0.74 16 0.473 0.678 0.332- 8 1.49 17 0.614 0.664 0.535- 8 1.49 18 0.294 0.855 0.477- 15 0.74 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) 0.471954500 0.216745630 0.494679210 0.566665070 0.452892130 0.399793890 0.325028690 0.350404500 0.678128820 0.373764970 0.579919020 0.542196530 0.333993370 0.215633350 0.583364020 0.604586190 0.299171660 0.444382350 0.298640520 0.512565140 0.672714310 0.508665120 0.597873010 0.452321370 0.336779750 0.096892060 0.672384730 0.218129470 0.212559550 0.489602600 0.659549600 0.229084480 0.325857030 0.703526260 0.303732680 0.555576070 0.153443740 0.540686690 0.657120930 0.354661240 0.569761470 0.797904320 0.320246390 0.897302930 0.422171720 0.473269500 0.677848540 0.331725190 0.613509560 0.664422460 0.534539500 0.293672200 0.855022630 0.476595200 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) 0.47195450 0.21674563 0.49467921 0.56666507 0.45289213 0.39979389 0.32502869 0.35040450 0.67812882 0.37376497 0.57991902 0.54219653 0.33399337 0.21563335 0.58336402 0.60458619 0.29917166 0.44438235 0.29864052 0.51256514 0.67271431 0.50866512 0.59787301 0.45232137 0.33677975 0.09689206 0.67238473 0.21812947 0.21255955 0.48960260 0.65954960 0.22908448 0.32585703 0.70352626 0.30373268 0.55557607 0.15344374 0.54068669 0.65712093 0.35466124 0.56976147 0.79790432 0.32024639 0.89730293 0.42217172 0.47326950 0.67784854 0.33172519 0.61350956 0.66442246 0.53453950 0.29367220 0.85502263 0.47659520 position of ions in cartesian coordinates (Angst): 4.71954500 2.16745630 4.94679210 5.66665070 4.52892130 3.99793890 3.25028690 3.50404500 6.78128820 3.73764970 5.79919020 5.42196530 3.33993370 2.15633350 5.83364020 6.04586190 2.99171660 4.44382350 2.98640520 5.12565140 6.72714310 5.08665120 5.97873010 4.52321370 3.36779750 0.96892060 6.72384730 2.18129470 2.12559550 4.89602600 6.59549600 2.29084480 3.25857030 7.03526260 3.03732680 5.55576070 1.53443740 5.40686690 6.57120930 3.54661240 5.69761470 7.97904320 3.20246390 8.97302930 4.22171720 4.73269500 6.77848540 3.31725190 6.13509560 6.64422460 5.34539500 2.93672200 8.55022630 4.76595200 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1337 Maximum index for augmentation-charges 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) : 0.3745172E+03 (-0.1428431E+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 = 1071.93126396 -Hartree energ DENC = -2862.88330771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08344250 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01966534 eigenvalues EBANDS = -267.35866381 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.51721827 eV energy without entropy = 374.49755293 energy(sigma->0) = 374.51066316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3712335E+03 (-0.3583913E+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 = 1071.93126396 -Hartree energ DENC = -2862.88330771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08344250 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145433 eigenvalues EBANDS = -638.57394438 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.28372669 eV energy without entropy = 3.28227236 energy(sigma->0) = 3.28324191 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1001112E+03 (-0.9978125E+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 = 1071.93126396 -Hartree energ DENC = -2862.88330771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08344250 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01428630 eigenvalues EBANDS = -738.69795468 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.82745164 eV energy without entropy = -96.84173794 energy(sigma->0) = -96.83221374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4448487E+01 (-0.4438183E+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 = 1071.93126396 -Hartree energ DENC = -2862.88330771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08344250 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01793886 eigenvalues EBANDS = -743.15009374 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.27593814 eV energy without entropy = -101.29387700 energy(sigma->0) = -101.28191776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8623031E-01 (-0.8619076E-01) number of electron 49.9999948 magnetization augmentation part 2.7011217 magnetization Broyden mixing: rms(total) = 0.22734E+01 rms(broyden)= 0.22725E+01 rms(prec ) = 0.27770E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.93126396 -Hartree energ DENC = -2862.88330771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08344250 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01758257 eigenvalues EBANDS = -743.23596776 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.36216845 eV energy without entropy = -101.37975102 energy(sigma->0) = -101.36802930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) : 0.8683556E+01 (-0.3094520E+01) number of electron 49.9999954 magnetization augmentation part 2.1319491 magnetization Broyden mixing: rms(total) = 0.11928E+01 rms(broyden)= 0.11925E+01 rms(prec ) = 0.13256E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1902 1.1902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.93126396 -Hartree energ DENC = -2964.86298956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.93119925 PAW double counting = 3159.02252203 -3097.41537182 entropy T*S EENTRO = 0.01655666 eigenvalues EBANDS = -637.93694407 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.67861236 eV energy without entropy = -92.69516903 energy(sigma->0) = -92.68413125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8771047E+00 (-0.1726728E+00) number of electron 49.9999955 magnetization augmentation part 2.0463981 magnetization Broyden mixing: rms(total) = 0.47949E+00 rms(broyden)= 0.47943E+00 rms(prec ) = 0.58334E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2773 1.1112 1.4434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.93126396 -Hartree energ DENC = -2991.26366734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.12120566 PAW double counting = 4880.24129499 -4818.75918466 entropy T*S EENTRO = 0.01469163 eigenvalues EBANDS = -612.72226312 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80150769 eV energy without entropy = -91.81619932 energy(sigma->0) = -91.80640490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3773686E+00 (-0.5435693E-01) number of electron 49.9999956 magnetization augmentation part 2.0648131 magnetization Broyden mixing: rms(total) = 0.16280E+00 rms(broyden)= 0.16279E+00 rms(prec ) = 0.22158E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4734 2.1968 1.1116 1.1116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.93126396 -Hartree energ DENC = -3006.92875513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.43176828 PAW double counting = 5652.18846711 -5590.71975114 entropy T*S EENTRO = 0.01358013 eigenvalues EBANDS = -597.97586348 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.42413907 eV energy without entropy = -91.43771920 energy(sigma->0) = -91.42866578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8111384E-01 (-0.1328269E-01) number of electron 49.9999956 magnetization augmentation part 2.0674331 magnetization Broyden mixing: rms(total) = 0.42457E-01 rms(broyden)= 0.42436E-01 rms(prec ) = 0.85325E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5810 2.4297 1.0983 1.0983 1.6975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.93126396 -Hartree energ DENC = -3022.61030993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43337590 PAW double counting = 5955.35982011 -5893.94316663 entropy T*S EENTRO = 0.01347799 eigenvalues EBANDS = -583.16263783 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34302523 eV energy without entropy = -91.35650322 energy(sigma->0) = -91.34751789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 784 total energy-change (2. order) : 0.8196785E-02 (-0.4503812E-02) number of electron 49.9999956 magnetization augmentation part 2.0565754 magnetization Broyden mixing: rms(total) = 0.30249E-01 rms(broyden)= 0.30237E-01 rms(prec ) = 0.53188E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6388 2.4654 2.4654 0.9455 1.1588 1.1588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.93126396 -Hartree energ DENC = -3032.45779085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81904668 PAW double counting = 5967.58375887 -5906.18294077 entropy T*S EENTRO = 0.01373905 eigenvalues EBANDS = -573.67705658 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33482844 eV energy without entropy = -91.34856750 energy(sigma->0) = -91.33940813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4139970E-02 (-0.1208614E-02) number of electron 49.9999956 magnetization augmentation part 2.0634671 magnetization Broyden mixing: rms(total) = 0.12980E-01 rms(broyden)= 0.12972E-01 rms(prec ) = 0.29233E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6518 2.7979 2.0035 1.8281 0.9504 1.1654 1.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.93126396 -Hartree energ DENC = -3033.68010574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.73302314 PAW double counting = 5891.67787537 -5830.23142819 entropy T*S EENTRO = 0.01370139 eigenvalues EBANDS = -572.41844954 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33896841 eV energy without entropy = -91.35266981 energy(sigma->0) = -91.34353555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.3168128E-02 (-0.2880745E-03) number of electron 49.9999956 magnetization augmentation part 2.0643051 magnetization Broyden mixing: rms(total) = 0.11354E-01 rms(broyden)= 0.11353E-01 rms(prec ) = 0.19561E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7831 3.6206 2.5714 1.9913 0.9874 1.0127 1.1492 1.1492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.93126396 -Hartree energ DENC = -3036.65859079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82627626 PAW double counting = 5904.09936119 -5842.64843236 entropy T*S EENTRO = 0.01364069 eigenvalues EBANDS = -569.54080669 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34213654 eV energy without entropy = -91.35577723 energy(sigma->0) = -91.34668344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3748142E-02 (-0.1461747E-03) number of electron 49.9999956 magnetization augmentation part 2.0619727 magnetization Broyden mixing: rms(total) = 0.42889E-02 rms(broyden)= 0.42858E-02 rms(prec ) = 0.87024E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8423 4.3779 2.5558 2.1439 1.3549 0.9539 1.0261 1.1632 1.1632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.93126396 -Hartree energ DENC = -3038.30955169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84214301 PAW double counting = 5905.16001516 -5843.71006066 entropy T*S EENTRO = 0.01367825 eigenvalues EBANDS = -567.90852391 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34588469 eV energy without entropy = -91.35956294 energy(sigma->0) = -91.35044410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3099658E-02 (-0.5859627E-04) number of electron 49.9999956 magnetization augmentation part 2.0613060 magnetization Broyden mixing: rms(total) = 0.36151E-02 rms(broyden)= 0.36132E-02 rms(prec ) = 0.58215E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9115 5.4354 2.6579 2.3485 1.4691 0.9174 1.1000 1.1000 1.0876 1.0876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.93126396 -Hartree energ DENC = -3038.94586900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85181388 PAW double counting = 5912.18051954 -5850.73228018 entropy T*S EENTRO = 0.01373027 eigenvalues EBANDS = -567.28331402 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34898434 eV energy without entropy = -91.36271462 energy(sigma->0) = -91.35356110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.1663976E-02 (-0.1402856E-04) number of electron 49.9999956 magnetization augmentation part 2.0609551 magnetization Broyden mixing: rms(total) = 0.34057E-02 rms(broyden)= 0.34053E-02 rms(prec ) = 0.47636E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9821 6.2328 2.8129 2.3639 1.9887 1.1656 1.1656 0.9529 0.9529 1.0928 1.0928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.93126396 -Hartree energ DENC = -3039.13347328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85427767 PAW double counting = 5913.08303582 -5851.63605076 entropy T*S EENTRO = 0.01370470 eigenvalues EBANDS = -567.09855763 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35064832 eV energy without entropy = -91.36435302 energy(sigma->0) = -91.35521655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.1261475E-02 (-0.3279611E-04) number of electron 49.9999956 magnetization augmentation part 2.0623390 magnetization Broyden mixing: rms(total) = 0.17226E-02 rms(broyden)= 0.17203E-02 rms(prec ) = 0.24765E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0293 6.9087 3.2449 2.5347 1.9910 1.3482 1.1473 1.1473 0.9473 0.9473 1.0527 1.0527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.93126396 -Hartree energ DENC = -3038.94109281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83791939 PAW double counting = 5905.84277833 -5844.39267344 entropy T*S EENTRO = 0.01368640 eigenvalues EBANDS = -567.27894281 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35190979 eV energy without entropy = -91.36559620 energy(sigma->0) = -91.35647193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4136162E-03 (-0.4740737E-05) number of electron 49.9999956 magnetization augmentation part 2.0621518 magnetization Broyden mixing: rms(total) = 0.11290E-02 rms(broyden)= 0.11288E-02 rms(prec ) = 0.14577E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0718 7.1202 3.7632 2.6622 2.3551 1.7286 1.1062 1.1062 1.0769 1.0769 0.9287 0.9687 0.9687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.93126396 -Hartree energ DENC = -3038.98088264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84016256 PAW double counting = 5907.06498322 -5845.61570551 entropy T*S EENTRO = 0.01370540 eigenvalues EBANDS = -567.24100160 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35232341 eV energy without entropy = -91.36602881 energy(sigma->0) = -91.35689188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.2414350E-03 (-0.3742641E-05) number of electron 49.9999956 magnetization augmentation part 2.0619895 magnetization Broyden mixing: rms(total) = 0.74311E-03 rms(broyden)= 0.74282E-03 rms(prec ) = 0.92251E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0563 7.3614 4.2030 2.6512 2.3548 1.8362 1.1599 1.1599 1.0804 1.0804 0.9250 0.9250 0.9970 0.9970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.93126396 -Hartree energ DENC = -3038.95299754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83893184 PAW double counting = 5907.08382762 -5845.63443126 entropy T*S EENTRO = 0.01371077 eigenvalues EBANDS = -567.26802142 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35256484 eV energy without entropy = -91.36627562 energy(sigma->0) = -91.35713510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.4162661E-04 (-0.5244760E-06) number of electron 49.9999956 magnetization augmentation part 2.0618656 magnetization Broyden mixing: rms(total) = 0.26739E-03 rms(broyden)= 0.26715E-03 rms(prec ) = 0.38213E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0433 7.6162 4.3028 2.6301 2.3810 1.8238 1.5001 1.1004 1.1004 1.1364 1.1364 0.9602 0.9602 0.9795 0.9795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.93126396 -Hartree energ DENC = -3038.96458124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83993059 PAW double counting = 5907.99247354 -5846.54343819 entropy T*S EENTRO = 0.01370311 eigenvalues EBANDS = -567.25710944 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35260647 eV energy without entropy = -91.36630958 energy(sigma->0) = -91.35717418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) :-0.3504253E-04 (-0.8221532E-06) number of electron 49.9999956 magnetization augmentation part 2.0618884 magnetization Broyden mixing: rms(total) = 0.35329E-03 rms(broyden)= 0.35304E-03 rms(prec ) = 0.45499E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0321 7.8294 4.5710 2.6984 2.5192 1.7669 1.7669 1.0319 1.0319 1.1753 1.1753 1.1172 1.1172 0.9150 0.9150 0.8502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.93126396 -Hartree energ DENC = -3038.95877744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83969181 PAW double counting = 5908.02534868 -5846.57628622 entropy T*S EENTRO = 0.01369664 eigenvalues EBANDS = -567.26273015 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35264151 eV energy without entropy = -91.36633816 energy(sigma->0) = -91.35720706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.1003194E-04 (-0.1608028E-06) number of electron 49.9999956 magnetization augmentation part 2.0618813 magnetization Broyden mixing: rms(total) = 0.25946E-03 rms(broyden)= 0.25944E-03 rms(prec ) = 0.33080E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0399 7.9443 4.7774 2.7499 2.7499 2.0381 1.8453 1.1611 1.1611 1.1103 1.1103 1.0952 1.0952 0.9235 0.9235 0.9764 0.9764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.93126396 -Hartree energ DENC = -3038.95753100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83965190 PAW double counting = 5908.11808148 -5846.66906130 entropy T*S EENTRO = 0.01370044 eigenvalues EBANDS = -567.26390821 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35265155 eV energy without entropy = -91.36635199 energy(sigma->0) = -91.35721836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) :-0.5277468E-05 (-0.2209985E-06) number of electron 49.9999956 magnetization augmentation part 2.0618813 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.93126396 -Hartree energ DENC = -3038.95923112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83973458 PAW double counting = 5908.23441139 -5846.78544989 entropy T*S EENTRO = 0.01370473 eigenvalues EBANDS = -567.26224166 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35265682 eV energy without entropy = -91.36636155 energy(sigma->0) = -91.35722507 -------------------------------------------------------------------------------------------------------- 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 -79.7069 2 -79.6846 3 -79.7572 4 -79.7844 5 -93.1643 6 -93.1167 7 -93.2102 8 -93.1099 9 -39.7064 10 -39.6728 11 -39.6772 12 -39.6180 13 -39.7432 14 -39.7442 15 -40.4962 16 -39.6084 17 -39.6204 18 -40.5016 E-fermi : -5.7135 XC(G=0): -2.5977 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3407 2.00000 2 -23.8321 2.00000 3 -23.7944 2.00000 4 -23.2642 2.00000 5 -14.2982 2.00000 6 -13.1307 2.00000 7 -12.9967 2.00000 8 -11.0780 2.00000 9 -10.2812 2.00000 10 -9.6753 2.00000 11 -9.4313 2.00000 12 -9.1953 2.00000 13 -9.1806 2.00000 14 -9.0242 2.00000 15 -8.8214 2.00000 16 -8.4875 2.00000 17 -8.1165 2.00000 18 -7.7095 2.00000 19 -7.6551 2.00000 20 -7.1800 2.00000 21 -6.9510 2.00000 22 -6.8801 2.00000 23 -6.2338 2.00146 24 -6.1817 2.00457 25 -5.8774 1.98969 26 0.1872 0.00000 27 0.4000 0.00000 28 0.5074 0.00000 29 0.5834 0.00000 30 0.7459 0.00000 31 1.2908 0.00000 32 1.4042 0.00000 33 1.5144 0.00000 34 1.5762 0.00000 35 1.7872 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3412 2.00000 2 -23.8325 2.00000 3 -23.7949 2.00000 4 -23.2647 2.00000 5 -14.2984 2.00000 6 -13.1312 2.00000 7 -12.9969 2.00000 8 -11.0785 2.00000 9 -10.2795 2.00000 10 -9.6775 2.00000 11 -9.4311 2.00000 12 -9.1961 2.00000 13 -9.1818 2.00000 14 -9.0245 2.00000 15 -8.8216 2.00000 16 -8.4881 2.00000 17 -8.1171 2.00000 18 -7.7101 2.00000 19 -7.6562 2.00000 20 -7.1813 2.00000 21 -6.9517 2.00000 22 -6.8811 2.00000 23 -6.2302 2.00158 24 -6.1827 2.00448 25 -5.8843 2.00528 26 0.3149 0.00000 27 0.3411 0.00000 28 0.5873 0.00000 29 0.6776 0.00000 30 0.7118 0.00000 31 0.9551 0.00000 32 1.4066 0.00000 33 1.5335 0.00000 34 1.6896 0.00000 35 1.7034 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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--------------------------------------------------- free energy TOTEN = -91.3526568235 eV energy without entropy= -91.3663615537 energy(sigma->0) = -91.35722507 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.979 0.005 4.218 2 1.237 2.970 0.005 4.212 3 1.237 2.969 0.005 4.212 4 1.235 2.979 0.005 4.219 5 0.673 0.955 0.304 1.932 6 0.672 0.958 0.307 1.937 7 0.673 0.954 0.303 1.930 8 0.672 0.959 0.310 1.942 9 0.152 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 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.159 0.001 0.000 0.161 16 0.152 0.001 0.000 0.152 17 0.152 0.001 0.000 0.153 18 0.159 0.001 0.000 0.161 -------------------------------------------------- tot 9.17 15.73 1.24 26.15 total amount of memory used by VASP MPI-rank0 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 159.398 User time (sec): 158.646 System time (sec): 0.752 Elapsed time (sec): 159.544 Maximum memory used (kb): 886104. Average memory used (kb): N/A Minor page faults: 135371 Major page faults: 0 Voluntary context switches: 2521