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 07:16:44 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 0.459 0.262 0.491- 6 1.63 5 1.64 2 0.530 0.491 0.367- 6 1.65 8 1.65 3 0.313 0.357 0.700- 5 1.65 7 1.65 4 0.262 0.608 0.604- 18 0.98 7 1.65 5 0.327 0.239 0.586- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.583 0.348 0.429- 11 1.49 12 1.49 1 1.63 2 1.65 7 0.245 0.504 0.731- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.560 0.653 0.357- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.344 0.109 0.656- 5 1.49 10 0.207 0.240 0.497- 5 1.49 11 0.642 0.269 0.318- 6 1.49 12 0.683 0.378 0.535- 6 1.49 13 0.098 0.488 0.746- 7 1.49 14 0.312 0.554 0.854- 7 1.49 15 0.436 0.720 0.311- 8 1.49 16 0.672 0.680 0.262- 8 1.49 17 0.597 0.707 0.492- 8 1.50 18 0.341 0.665 0.595- 4 0.98 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.459229080 0.262031580 0.491202530 0.529550830 0.491144790 0.366806160 0.313201800 0.356531150 0.700229480 0.261670830 0.608436670 0.604041000 0.326786730 0.238991070 0.585653960 0.583116340 0.348379490 0.428594480 0.245361900 0.503761910 0.730549180 0.559968710 0.652879950 0.357227160 0.343663710 0.108758330 0.656109880 0.207025380 0.240321350 0.496806630 0.642077300 0.268657590 0.317860360 0.683298430 0.378111540 0.535335590 0.098482030 0.487946850 0.746288450 0.311905380 0.554283030 0.853997930 0.435598890 0.719990820 0.311282030 0.671571440 0.680456490 0.262073560 0.596978140 0.706815910 0.491942200 0.340599330 0.665019550 0.595057440 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) 0.45922908 0.26203158 0.49120253 0.52955083 0.49114479 0.36680616 0.31320180 0.35653115 0.70022948 0.26167083 0.60843667 0.60404100 0.32678673 0.23899107 0.58565396 0.58311634 0.34837949 0.42859448 0.24536190 0.50376191 0.73054918 0.55996871 0.65287995 0.35722716 0.34366371 0.10875833 0.65610988 0.20702538 0.24032135 0.49680663 0.64207730 0.26865759 0.31786036 0.68329843 0.37811154 0.53533559 0.09848203 0.48794685 0.74628845 0.31190538 0.55428303 0.85399793 0.43559889 0.71999082 0.31128203 0.67157144 0.68045649 0.26207356 0.59697814 0.70681591 0.49194220 0.34059933 0.66501955 0.59505744 position of ions in cartesian coordinates (Angst): 4.59229080 2.62031580 4.91202530 5.29550830 4.91144790 3.66806160 3.13201800 3.56531150 7.00229480 2.61670830 6.08436670 6.04041000 3.26786730 2.38991070 5.85653960 5.83116340 3.48379490 4.28594480 2.45361900 5.03761910 7.30549180 5.59968710 6.52879950 3.57227160 3.43663710 1.08758330 6.56109880 2.07025380 2.40321350 4.96806630 6.42077300 2.68657590 3.17860360 6.83298430 3.78111540 5.35335590 0.98482030 4.87946850 7.46288450 3.11905380 5.54283030 8.53997930 4.35598890 7.19990820 3.11282030 6.71571440 6.80456490 2.62073560 5.96978140 7.06815910 4.91942200 3.40599330 6.65019550 5.95057440 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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 1346 Maximum index for augmentation-charges 4061 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3658607E+03 (-0.1429288E+04) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.51242684 -Hartree energ DENC = -2634.91517533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77720631 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00035563 eigenvalues EBANDS = -271.23896854 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.86066290 eV energy without entropy = 365.86030727 energy(sigma->0) = 365.86054436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3655697E+03 (-0.3551193E+03) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.51242684 -Hartree energ DENC = -2634.91517533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77720631 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00392033 eigenvalues EBANDS = -636.81224983 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.29094632 eV energy without entropy = 0.28702598 energy(sigma->0) = 0.28963954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.9594302E+02 (-0.9561305E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.51242684 -Hartree energ DENC = -2634.91517533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77720631 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02243105 eigenvalues EBANDS = -732.77377786 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.65207100 eV energy without entropy = -95.67450205 energy(sigma->0) = -95.65954801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4553803E+01 (-0.4543039E+01) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.51242684 -Hartree energ DENC = -2634.91517533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77720631 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02771434 eigenvalues EBANDS = -737.33286426 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.20587410 eV energy without entropy = -100.23358844 energy(sigma->0) = -100.21511222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9059373E-01 (-0.9056064E-01) number of electron 50.0000095 magnetization augmentation part 2.6688996 magnetization Broyden mixing: rms(total) = 0.22160E+01 rms(broyden)= 0.22150E+01 rms(prec ) = 0.27279E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.51242684 -Hartree energ DENC = -2634.91517533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77720631 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02740074 eigenvalues EBANDS = -737.42314439 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.29646784 eV energy without entropy = -100.32386858 energy(sigma->0) = -100.30560142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8630295E+01 (-0.3091472E+01) number of electron 50.0000078 magnetization augmentation part 2.1056053 magnetization Broyden mixing: rms(total) = 0.11680E+01 rms(broyden)= 0.11676E+01 rms(prec ) = 0.13009E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1642 1.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.51242684 -Hartree energ DENC = -2737.91058476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.54438523 PAW double counting = 3097.59919417 -3036.00819489 entropy T*S EENTRO = 0.02413525 eigenvalues EBANDS = -631.06268582 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.66617278 eV energy without entropy = -91.69030803 energy(sigma->0) = -91.67421786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8149195E+00 (-0.1814571E+00) number of electron 50.0000076 magnetization augmentation part 2.0184666 magnetization Broyden mixing: rms(total) = 0.48419E+00 rms(broyden)= 0.48412E+00 rms(prec ) = 0.59050E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2582 1.1439 1.3725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.51242684 -Hartree energ DENC = -2763.91496087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.62497427 PAW double counting = 4713.15140336 -4651.66619150 entropy T*S EENTRO = 0.02288569 eigenvalues EBANDS = -606.21694224 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.85125326 eV energy without entropy = -90.87413895 energy(sigma->0) = -90.85888182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3805027E+00 (-0.5584804E-01) number of electron 50.0000077 magnetization augmentation part 2.0421786 magnetization Broyden mixing: rms(total) = 0.16894E+00 rms(broyden)= 0.16893E+00 rms(prec ) = 0.22948E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4656 2.1986 1.0991 1.0991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.51242684 -Hartree energ DENC = -2778.66932178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.85447608 PAW double counting = 5417.32377067 -5355.83715781 entropy T*S EENTRO = 0.02279903 eigenvalues EBANDS = -592.31289476 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47075053 eV energy without entropy = -90.49354957 energy(sigma->0) = -90.47835021 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8504223E-01 (-0.1344224E-01) number of electron 50.0000077 magnetization augmentation part 2.0453563 magnetization Broyden mixing: rms(total) = 0.42871E-01 rms(broyden)= 0.42848E-01 rms(prec ) = 0.84633E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5316 2.3984 1.1050 1.1050 1.5177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.51242684 -Hartree energ DENC = -2794.61319917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.88953701 PAW double counting = 5725.02436175 -5663.59348789 entropy T*S EENTRO = 0.02266515 eigenvalues EBANDS = -577.26316320 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38570830 eV energy without entropy = -90.40837345 energy(sigma->0) = -90.39326335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4855681E-02 (-0.4804245E-02) number of electron 50.0000076 magnetization augmentation part 2.0347175 magnetization Broyden mixing: rms(total) = 0.32894E-01 rms(broyden)= 0.32879E-01 rms(prec ) = 0.54847E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5255 2.2320 2.2320 0.9203 1.1215 1.1215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.51242684 -Hartree energ DENC = -2803.26576627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26203371 PAW double counting = 5764.58019052 -5703.16407953 entropy T*S EENTRO = 0.02241933 eigenvalues EBANDS = -568.96322841 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38085262 eV energy without entropy = -90.40327195 energy(sigma->0) = -90.38832573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.3732618E-02 (-0.7680904E-03) number of electron 50.0000076 magnetization augmentation part 2.0380292 magnetization Broyden mixing: rms(total) = 0.11533E-01 rms(broyden)= 0.11529E-01 rms(prec ) = 0.31200E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5370 2.6474 2.1009 1.0590 1.0590 1.1778 1.1778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.51242684 -Hartree energ DENC = -2803.79094985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18760791 PAW double counting = 5707.86024685 -5646.40951104 entropy T*S EENTRO = 0.02246918 eigenvalues EBANDS = -568.40202633 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38458524 eV energy without entropy = -90.40705442 energy(sigma->0) = -90.39207497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.2772267E-02 (-0.5867318E-03) number of electron 50.0000076 magnetization augmentation part 2.0410609 magnetization Broyden mixing: rms(total) = 0.12679E-01 rms(broyden)= 0.12672E-01 rms(prec ) = 0.23430E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5225 2.6561 2.6561 1.1527 1.1527 0.9817 1.0291 1.0291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.51242684 -Hartree energ DENC = -2806.29482243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26615654 PAW double counting = 5709.57450639 -5648.11369596 entropy T*S EENTRO = 0.02227157 eigenvalues EBANDS = -565.98935164 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38735751 eV energy without entropy = -90.40962907 energy(sigma->0) = -90.39478136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.2935201E-02 (-0.1710400E-03) number of electron 50.0000076 magnetization augmentation part 2.0394053 magnetization Broyden mixing: rms(total) = 0.83073E-02 rms(broyden)= 0.83053E-02 rms(prec ) = 0.14998E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6455 3.3821 2.4865 2.1195 0.9341 1.0782 1.0782 1.0425 1.0425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.51242684 -Hartree energ DENC = -2807.41796620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26480655 PAW double counting = 5693.12172295 -5631.65706837 entropy T*S EENTRO = 0.02222189 eigenvalues EBANDS = -564.87158757 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39029271 eV energy without entropy = -90.41251460 energy(sigma->0) = -90.39770000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.3040529E-02 (-0.1150889E-03) number of electron 50.0000076 magnetization augmentation part 2.0381722 magnetization Broyden mixing: rms(total) = 0.64004E-02 rms(broyden)= 0.63985E-02 rms(prec ) = 0.96177E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7128 4.2681 2.4698 2.4698 1.1671 1.1671 1.0718 0.8938 0.9538 0.9538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.51242684 -Hartree energ DENC = -2808.88689302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30823451 PAW double counting = 5706.10391623 -5644.63942161 entropy T*S EENTRO = 0.02214778 eigenvalues EBANDS = -563.44889516 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39333324 eV energy without entropy = -90.41548101 energy(sigma->0) = -90.40071583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1998850E-02 (-0.3633385E-04) number of electron 50.0000076 magnetization augmentation part 2.0375503 magnetization Broyden mixing: rms(total) = 0.42872E-02 rms(broyden)= 0.42863E-02 rms(prec ) = 0.63752E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8219 5.3700 2.6857 2.3717 1.6157 1.0393 1.0393 1.0975 1.0975 0.9511 0.9511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.51242684 -Hartree energ DENC = -2809.37747713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31760056 PAW double counting = 5705.77456970 -5644.31191394 entropy T*S EENTRO = 0.02209698 eigenvalues EBANDS = -562.96778629 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39533209 eV energy without entropy = -90.41742906 energy(sigma->0) = -90.40269775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1349502E-02 (-0.7240323E-04) number of electron 50.0000076 magnetization augmentation part 2.0395416 magnetization Broyden mixing: rms(total) = 0.36022E-02 rms(broyden)= 0.35983E-02 rms(prec ) = 0.49309E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8384 5.8603 2.8065 2.5784 1.7404 1.0222 1.0222 1.1373 1.1373 1.0543 0.9643 0.8989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.51242684 -Hartree energ DENC = -2809.20366893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29718434 PAW double counting = 5699.14687431 -5637.68002709 entropy T*S EENTRO = 0.02211272 eigenvalues EBANDS = -563.12673498 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39668159 eV energy without entropy = -90.41879431 energy(sigma->0) = -90.40405249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) :-0.6054947E-03 (-0.1536658E-04) number of electron 50.0000076 magnetization augmentation part 2.0390516 magnetization Broyden mixing: rms(total) = 0.17909E-02 rms(broyden)= 0.17903E-02 rms(prec ) = 0.23090E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7869 6.0627 2.8451 2.3301 1.9709 1.0430 1.0430 1.1443 1.1443 1.0410 1.0410 0.9415 0.8354 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.51242684 -Hartree energ DENC = -2809.30604959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30053163 PAW double counting = 5702.24525495 -5640.78018019 entropy T*S EENTRO = 0.02213634 eigenvalues EBANDS = -563.02655825 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39728708 eV energy without entropy = -90.41942342 energy(sigma->0) = -90.40466586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1757797E-03 (-0.4101781E-05) number of electron 50.0000076 magnetization augmentation part 2.0389164 magnetization Broyden mixing: rms(total) = 0.70063E-03 rms(broyden)= 0.69981E-03 rms(prec ) = 0.11732E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9193 7.0280 3.4420 2.5872 2.2360 1.4120 1.0447 1.0447 1.1152 1.1152 1.0708 1.0708 0.8920 0.8920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.51242684 -Hartree energ DENC = -2809.27561435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29844380 PAW double counting = 5702.44518435 -5640.98003370 entropy T*S EENTRO = 0.02211523 eigenvalues EBANDS = -563.05513623 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39746286 eV energy without entropy = -90.41957809 energy(sigma->0) = -90.40483461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 550 total energy-change (2. order) :-0.2399521E-03 (-0.2889606E-05) number of electron 50.0000076 magnetization augmentation part 2.0387892 magnetization Broyden mixing: rms(total) = 0.41587E-03 rms(broyden)= 0.41535E-03 rms(prec ) = 0.62360E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9063 7.1855 3.9173 2.5752 2.2436 1.5900 1.0570 1.0570 1.0820 1.0820 1.1154 1.1154 0.9575 0.9033 0.8075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.51242684 -Hartree energ DENC = -2809.28062066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29852598 PAW double counting = 5704.01514282 -5642.55013606 entropy T*S EENTRO = 0.02209453 eigenvalues EBANDS = -563.05028747 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39770281 eV energy without entropy = -90.41979734 energy(sigma->0) = -90.40506766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.4626636E-04 (-0.2750421E-06) number of electron 50.0000076 magnetization augmentation part 2.0387874 magnetization Broyden mixing: rms(total) = 0.27409E-03 rms(broyden)= 0.27407E-03 rms(prec ) = 0.40983E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9601 7.4866 4.1887 2.6113 2.6113 1.7426 1.0672 1.0672 1.1756 1.1756 1.2667 1.1545 1.1545 0.9565 0.9136 0.8291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.51242684 -Hartree energ DENC = -2809.27083950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29800782 PAW double counting = 5703.78221857 -5642.31706745 entropy T*S EENTRO = 0.02210137 eigenvalues EBANDS = -563.05974792 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39774908 eV energy without entropy = -90.41985045 energy(sigma->0) = -90.40511620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) :-0.5474811E-04 (-0.9419635E-06) number of electron 50.0000076 magnetization augmentation part 2.0388013 magnetization Broyden mixing: rms(total) = 0.20007E-03 rms(broyden)= 0.19986E-03 rms(prec ) = 0.26259E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9692 7.7768 4.6180 2.8237 2.5941 2.0550 1.5075 1.0708 1.0708 1.0859 1.0859 1.1176 1.1176 0.9275 0.9275 0.9272 0.8014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.51242684 -Hartree energ DENC = -2809.25617553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29762413 PAW double counting = 5703.27475144 -5641.80946234 entropy T*S EENTRO = 0.02211222 eigenvalues EBANDS = -563.07423179 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39780383 eV energy without entropy = -90.41991605 energy(sigma->0) = -90.40517457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.6044604E-05 (-0.1597844E-06) number of electron 50.0000076 magnetization augmentation part 2.0388013 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.51242684 -Hartree energ DENC = -2809.26007064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29791938 PAW double counting = 5703.27298233 -5641.80772212 entropy T*S EENTRO = 0.02210869 eigenvalues EBANDS = -563.07060555 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39780987 eV energy without entropy = -90.41991857 energy(sigma->0) = -90.40517944 -------------------------------------------------------------------------------------------------------- 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 -79.7279 2 -79.6854 3 -79.5992 4 -79.6514 5 -93.1400 6 -93.1317 7 -92.9405 8 -92.8420 9 -39.6935 10 -39.6555 11 -39.6376 12 -39.6454 13 -39.5226 14 -39.5851 15 -39.8093 16 -39.8075 17 -39.8450 18 -43.9325 E-fermi : -5.8171 XC(G=0): -2.6738 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1868 2.00000 2 -23.9983 2.00000 3 -23.6497 2.00000 4 -23.3351 2.00000 5 -14.0979 2.00000 6 -13.3375 2.00000 7 -12.6600 2.00000 8 -11.6214 2.00000 9 -10.5636 2.00000 10 -9.7183 2.00000 11 -9.4613 2.00000 12 -9.2515 2.00000 13 -9.0092 2.00000 14 -8.6133 2.00000 15 -8.4452 2.00000 16 -8.1860 2.00000 17 -7.9478 2.00000 18 -7.6544 2.00000 19 -7.1498 2.00000 20 -6.8123 2.00000 21 -6.7221 2.00000 22 -6.5403 2.00000 23 -6.4501 2.00007 24 -6.1423 2.04375 25 -5.9667 1.95080 26 -0.1073 0.00000 27 0.0828 0.00000 28 0.5099 0.00000 29 0.5969 0.00000 30 0.7059 0.00000 31 1.1016 0.00000 32 1.4017 0.00000 33 1.4871 0.00000 34 1.5394 0.00000 35 1.7121 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1873 2.00000 2 -23.9989 2.00000 3 -23.6502 2.00000 4 -23.3356 2.00000 5 -14.0982 2.00000 6 -13.3379 2.00000 7 -12.6605 2.00000 8 -11.6218 2.00000 9 -10.5632 2.00000 10 -9.7182 2.00000 11 -9.4638 2.00000 12 -9.2517 2.00000 13 -9.0088 2.00000 14 -8.6139 2.00000 15 -8.4453 2.00000 16 -8.1854 2.00000 17 -7.9486 2.00000 18 -7.6553 2.00000 19 -7.1524 2.00000 20 -6.8137 2.00000 21 -6.7227 2.00000 22 -6.5409 2.00000 23 -6.4529 2.00007 24 -6.1355 2.04691 25 -5.9736 1.97068 26 -0.0650 0.00000 27 0.1436 0.00000 28 0.5438 0.00000 29 0.6305 0.00000 30 0.7538 0.00000 31 0.8695 0.00000 32 1.2436 0.00000 33 1.4305 0.00000 34 1.6235 0.00000 35 1.7270 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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(eV) --------------------------------------------------- free energy TOTEN = -90.3978098739 eV energy without entropy= -90.4199185650 energy(sigma->0) = -90.40517944 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.982 0.004 4.219 2 1.235 2.970 0.005 4.211 3 1.238 2.968 0.005 4.210 4 1.244 2.946 0.010 4.200 5 0.670 0.952 0.304 1.925 6 0.669 0.957 0.309 1.936 7 0.675 0.961 0.300 1.936 8 0.687 0.981 0.204 1.871 9 0.152 0.001 0.000 0.152 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.152 16 0.150 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.152 0.006 0.000 0.158 -------------------------------------------------- tot 9.17 15.73 1.14 26.04 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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): 158.608 User time (sec): 157.408 System time (sec): 1.200 Elapsed time (sec): 158.759 Maximum memory used (kb): 883780. Average memory used (kb): N/A Minor page faults: 175698 Major page faults: 0 Voluntary context switches: 3265