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 2024.09.29 22:22:55 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 0.468 0.238 0.475- 5 1.64 6 1.64 2 0.543 0.475 0.374- 6 1.64 8 1.65 3 0.334 0.378 0.660- 7 1.63 5 1.64 4 0.281 0.636 0.602- 18 0.97 7 1.65 5 0.329 0.246 0.563- 9 1.48 10 1.48 1 1.64 3 1.64 6 0.595 0.331 0.432- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.269 0.516 0.716- 13 1.48 14 1.49 3 1.63 4 1.65 8 0.529 0.639 0.379- 15 1.48 16 1.51 17 1.51 2 1.65 9 0.322 0.123 0.646- 5 1.48 10 0.215 0.253 0.469- 5 1.48 11 0.668 0.257 0.326- 6 1.48 12 0.684 0.351 0.550- 6 1.49 13 0.123 0.499 0.737- 7 1.48 14 0.341 0.549 0.842- 7 1.49 15 0.387 0.677 0.359- 8 1.48 16 0.613 0.701 0.270- 8 1.51 17 0.570 0.689 0.516- 8 1.51 18 0.337 0.714 0.614- 4 0.97 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) 0.467584360 0.237637920 0.475249240 0.543324210 0.474984210 0.374477740 0.334295630 0.377830780 0.659659250 0.281217230 0.636027280 0.602323050 0.329431820 0.245503120 0.562560810 0.595474510 0.330884620 0.432367010 0.269008630 0.516409850 0.715900330 0.529158430 0.639061040 0.378978800 0.322350560 0.123459140 0.645910130 0.214651740 0.252950720 0.469336130 0.667804740 0.256973480 0.326422930 0.684235530 0.350782610 0.550075660 0.123475120 0.499273670 0.737067840 0.340840680 0.548743160 0.842435380 0.387458530 0.677389490 0.358706740 0.612822410 0.701469990 0.269998720 0.570349680 0.688920570 0.515682150 0.336602330 0.714216290 0.613906080 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) 0.46758436 0.23763792 0.47524924 0.54332421 0.47498421 0.37447774 0.33429563 0.37783078 0.65965925 0.28121723 0.63602728 0.60232305 0.32943182 0.24550312 0.56256081 0.59547451 0.33088462 0.43236701 0.26900863 0.51640985 0.71590033 0.52915843 0.63906104 0.37897880 0.32235056 0.12345914 0.64591013 0.21465174 0.25295072 0.46933613 0.66780474 0.25697348 0.32642293 0.68423553 0.35078261 0.55007566 0.12347512 0.49927367 0.73706784 0.34084068 0.54874316 0.84243538 0.38745853 0.67738949 0.35870674 0.61282241 0.70146999 0.26999872 0.57034968 0.68892057 0.51568215 0.33660233 0.71421629 0.61390608 position of ions in cartesian coordinates (Angst): 4.67584360 2.37637920 4.75249240 5.43324210 4.74984210 3.74477740 3.34295630 3.77830780 6.59659250 2.81217230 6.36027280 6.02323050 3.29431820 2.45503120 5.62560810 5.95474510 3.30884620 4.32367010 2.69008630 5.16409850 7.15900330 5.29158430 6.39061040 3.78978800 3.22350560 1.23459140 6.45910130 2.14651740 2.52950720 4.69336130 6.67804740 2.56973480 3.26422930 6.84235530 3.50782610 5.50075660 1.23475120 4.99273670 7.37067840 3.40840680 5.48743160 8.42435380 3.87458530 6.77389490 3.58706740 6.12822410 7.01469990 2.69998720 5.70349680 6.88920570 5.15682150 3.36602330 7.14216290 6.13906080 -------------------------------------------------------------------------------------------------------- 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 1338 Maximum index for augmentation-charges 4060 (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) : 0.3687511E+03 (-0.1430111E+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 = 919.74226171 -Hartree energ DENC = -2712.80928407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.96950970 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00676224 eigenvalues EBANDS = -270.86948246 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 368.75106064 eV energy without entropy = 368.75782288 energy(sigma->0) = 368.75331472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 842 total energy-change (2. order) :-0.3644278E+03 (-0.3496106E+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 = 919.74226171 -Hartree energ DENC = -2712.80928407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.96950970 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00445389 eigenvalues EBANDS = -635.30851801 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.32324122 eV energy without entropy = 4.31878733 energy(sigma->0) = 4.32175659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9976520E+02 (-0.9942652E+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 = 919.74226171 -Hartree energ DENC = -2712.80928407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.96950970 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01998751 eigenvalues EBANDS = -735.08924700 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.44195416 eV energy without entropy = -95.46194167 energy(sigma->0) = -95.44861666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4737584E+01 (-0.4726155E+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 = 919.74226171 -Hartree energ DENC = -2712.80928407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.96950970 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03033746 eigenvalues EBANDS = -739.83718073 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.17953793 eV energy without entropy = -100.20987539 energy(sigma->0) = -100.18965042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9189736E-01 (-0.9186083E-01) number of electron 49.9999916 magnetization augmentation part 2.6776605 magnetization Broyden mixing: rms(total) = 0.22314E+01 rms(broyden)= 0.22304E+01 rms(prec ) = 0.27413E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.74226171 -Hartree energ DENC = -2712.80928407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.96950970 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02974420 eigenvalues EBANDS = -739.92848483 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.27143529 eV energy without entropy = -100.30117949 energy(sigma->0) = -100.28135002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8641938E+01 (-0.3075155E+01) number of electron 49.9999928 magnetization augmentation part 2.1183808 magnetization Broyden mixing: rms(total) = 0.11756E+01 rms(broyden)= 0.11752E+01 rms(prec ) = 0.13099E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1733 1.1733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.74226171 -Hartree energ DENC = -2816.03261704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.71711600 PAW double counting = 3117.00158307 -3055.42755242 entropy T*S EENTRO = 0.02056019 eigenvalues EBANDS = -633.28600010 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.62949740 eV energy without entropy = -91.65005758 energy(sigma->0) = -91.63635079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8346062E+00 (-0.1837893E+00) number of electron 49.9999930 magnetization augmentation part 2.0290634 magnetization Broyden mixing: rms(total) = 0.48288E+00 rms(broyden)= 0.48282E+00 rms(prec ) = 0.59048E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2611 1.1388 1.3835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.74226171 -Hartree energ DENC = -2842.78696542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.83206745 PAW double counting = 4771.21718143 -4709.76950370 entropy T*S EENTRO = 0.02070599 eigenvalues EBANDS = -607.68578990 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.79489124 eV energy without entropy = -90.81559723 energy(sigma->0) = -90.80179324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3871036E+00 (-0.5543190E-01) number of electron 49.9999929 magnetization augmentation part 2.0517333 magnetization Broyden mixing: rms(total) = 0.16966E+00 rms(broyden)= 0.16965E+00 rms(prec ) = 0.23215E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4702 2.2071 1.1018 1.1018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.74226171 -Hartree energ DENC = -2857.96066363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.06590211 PAW double counting = 5485.13495451 -5423.69272281 entropy T*S EENTRO = 0.02001869 eigenvalues EBANDS = -593.35268939 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40778762 eV energy without entropy = -90.42780631 energy(sigma->0) = -90.41446052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.9106330E-01 (-0.1420339E-01) number of electron 49.9999929 magnetization augmentation part 2.0553520 magnetization Broyden mixing: rms(total) = 0.43345E-01 rms(broyden)= 0.43321E-01 rms(prec ) = 0.87479E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5011 2.3524 1.1102 1.1102 1.4316 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.74226171 -Hartree energ DENC = -2874.32884167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.10768839 PAW double counting = 5800.27629584 -5738.89081438 entropy T*S EENTRO = 0.02018217 eigenvalues EBANDS = -577.87864758 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31672432 eV energy without entropy = -90.33690649 energy(sigma->0) = -90.32345171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.6555739E-02 (-0.4260623E-02) number of electron 49.9999929 magnetization augmentation part 2.0449041 magnetization Broyden mixing: rms(total) = 0.31091E-01 rms(broyden)= 0.31078E-01 rms(prec ) = 0.54997E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5380 2.2776 2.2776 0.9057 1.1145 1.1145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.74226171 -Hartree energ DENC = -2882.94368330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46126310 PAW double counting = 5832.36812820 -5770.99564764 entropy T*S EENTRO = 0.02007490 eigenvalues EBANDS = -569.59771674 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31016859 eV energy without entropy = -90.33024348 energy(sigma->0) = -90.31686022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.3708470E-02 (-0.6485112E-03) number of electron 49.9999929 magnetization augmentation part 2.0464552 magnetization Broyden mixing: rms(total) = 0.14962E-01 rms(broyden)= 0.14960E-01 rms(prec ) = 0.33900E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5429 2.6810 2.0515 1.0660 1.0660 1.1965 1.1965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.74226171 -Hartree energ DENC = -2884.58551361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43954602 PAW double counting = 5783.20708220 -5721.80300162 entropy T*S EENTRO = 0.02009486 eigenvalues EBANDS = -567.96949781 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31387706 eV energy without entropy = -90.33397192 energy(sigma->0) = -90.32057534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.3261423E-02 (-0.6149084E-03) number of electron 49.9999929 magnetization augmentation part 2.0505256 magnetization Broyden mixing: rms(total) = 0.12027E-01 rms(broyden)= 0.12018E-01 rms(prec ) = 0.22919E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5316 2.7284 2.5639 0.9600 1.1398 1.1398 1.0945 1.0945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.74226171 -Hartree energ DENC = -2886.96843601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50331058 PAW double counting = 5778.55319666 -5717.13539835 entropy T*S EENTRO = 0.02021091 eigenvalues EBANDS = -565.66743518 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31713848 eV energy without entropy = -90.33734939 energy(sigma->0) = -90.32387545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 845 total energy-change (2. order) :-0.3076212E-02 (-0.9689802E-04) number of electron 49.9999929 magnetization augmentation part 2.0501218 magnetization Broyden mixing: rms(total) = 0.75910E-02 rms(broyden)= 0.75905E-02 rms(prec ) = 0.14789E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6856 3.6076 2.4838 2.0968 0.9314 1.0835 1.0835 1.0991 1.0991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.74226171 -Hartree energ DENC = -2887.91723938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48892791 PAW double counting = 5759.42085176 -5697.99858352 entropy T*S EENTRO = 0.02017197 eigenvalues EBANDS = -564.71175634 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32021469 eV energy without entropy = -90.34038666 energy(sigma->0) = -90.32693868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3077156E-02 (-0.1490829E-03) number of electron 49.9999929 magnetization augmentation part 2.0484598 magnetization Broyden mixing: rms(total) = 0.55129E-02 rms(broyden)= 0.55091E-02 rms(prec ) = 0.91011E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7368 4.4600 2.5519 2.3388 1.1485 1.1485 1.0476 0.9034 1.0161 1.0161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.74226171 -Hartree energ DENC = -2889.43286249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52740299 PAW double counting = 5772.39540981 -5710.97467035 entropy T*S EENTRO = 0.02013684 eigenvalues EBANDS = -563.23612156 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32329185 eV energy without entropy = -90.34342869 energy(sigma->0) = -90.33000413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 765 total energy-change (2. order) :-0.2522725E-02 (-0.4886772E-04) number of electron 49.9999929 magnetization augmentation part 2.0478136 magnetization Broyden mixing: rms(total) = 0.35197E-02 rms(broyden)= 0.35180E-02 rms(prec ) = 0.54592E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7511 5.1030 2.6730 2.2386 1.0533 1.0533 1.3560 1.0915 1.0915 0.9255 0.9255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.74226171 -Hartree energ DENC = -2889.84594064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53334674 PAW double counting = 5774.55579365 -5713.13722153 entropy T*S EENTRO = 0.02015097 eigenvalues EBANDS = -562.82935666 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32581457 eV energy without entropy = -90.34596554 energy(sigma->0) = -90.33253156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1119603E-02 (-0.3619941E-04) number of electron 49.9999929 magnetization augmentation part 2.0490804 magnetization Broyden mixing: rms(total) = 0.29850E-02 rms(broyden)= 0.29830E-02 rms(prec ) = 0.43551E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8255 5.7305 2.8823 2.5444 1.7246 1.1332 1.1332 1.0367 1.0367 0.8943 0.9822 0.9822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.74226171 -Hartree energ DENC = -2889.78861386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52209239 PAW double counting = 5770.25705954 -5708.83509368 entropy T*S EENTRO = 0.02013870 eigenvalues EBANDS = -562.87993016 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32693417 eV energy without entropy = -90.34707287 energy(sigma->0) = -90.33364707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 655 total energy-change (2. order) :-0.9070925E-03 (-0.1211317E-04) number of electron 49.9999929 magnetization augmentation part 2.0491766 magnetization Broyden mixing: rms(total) = 0.17776E-02 rms(broyden)= 0.17773E-02 rms(prec ) = 0.24327E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8228 6.2600 2.9045 2.3757 2.1017 1.0098 1.0098 1.1154 1.1154 1.0833 1.0833 0.9596 0.8555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.74226171 -Hartree energ DENC = -2889.89370370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52316192 PAW double counting = 5772.14572407 -5710.72404434 entropy T*S EENTRO = 0.02012801 eigenvalues EBANDS = -562.77652013 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32784127 eV energy without entropy = -90.34796928 energy(sigma->0) = -90.33455060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2558212E-03 (-0.6320581E-05) number of electron 49.9999929 magnetization augmentation part 2.0489568 magnetization Broyden mixing: rms(total) = 0.74107E-03 rms(broyden)= 0.73968E-03 rms(prec ) = 0.11829E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9225 7.0399 3.6110 2.5655 2.1891 1.4289 0.9963 0.9963 1.1015 1.1015 1.0668 1.0668 0.9143 0.9143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.74226171 -Hartree energ DENC = -2889.85844424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52082345 PAW double counting = 5772.22085499 -5710.79903470 entropy T*S EENTRO = 0.02012205 eigenvalues EBANDS = -562.80983155 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32809709 eV energy without entropy = -90.34821913 energy(sigma->0) = -90.33480444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 471 total energy-change (2. order) :-0.2192879E-03 (-0.1697808E-05) number of electron 49.9999929 magnetization augmentation part 2.0488898 magnetization Broyden mixing: rms(total) = 0.44714E-03 rms(broyden)= 0.44704E-03 rms(prec ) = 0.64916E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9676 7.4144 4.0158 2.6618 2.3457 1.8631 1.0057 1.0057 1.1168 1.1168 1.0860 1.0860 1.0040 0.9122 0.9122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.74226171 -Hartree energ DENC = -2889.85498326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52059745 PAW double counting = 5772.95020493 -5711.52841637 entropy T*S EENTRO = 0.02011510 eigenvalues EBANDS = -562.81324714 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32831638 eV energy without entropy = -90.34843148 energy(sigma->0) = -90.33502141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.8975819E-04 (-0.1106743E-05) number of electron 49.9999929 magnetization augmentation part 2.0487946 magnetization Broyden mixing: rms(total) = 0.30665E-03 rms(broyden)= 0.30658E-03 rms(prec ) = 0.40531E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0391 7.7302 4.6576 2.8036 2.5122 1.8230 1.8230 1.0110 1.0110 1.1379 1.1379 1.0859 1.0859 0.9315 0.9179 0.9179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.74226171 -Hartree energ DENC = -2889.84986054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52089794 PAW double counting = 5773.12111930 -5711.69956289 entropy T*S EENTRO = 0.02011476 eigenvalues EBANDS = -562.81852761 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32840613 eV energy without entropy = -90.34852089 energy(sigma->0) = -90.33511105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 447 total energy-change (2. order) :-0.3492133E-04 (-0.5287788E-06) number of electron 49.9999929 magnetization augmentation part 2.0488022 magnetization Broyden mixing: rms(total) = 0.12386E-03 rms(broyden)= 0.12378E-03 rms(prec ) = 0.16532E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0076 7.8064 4.7749 2.7378 2.7378 2.0060 2.0060 1.0085 1.0085 1.1327 1.1327 1.0719 1.0719 0.9137 0.9137 0.8997 0.8997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.74226171 -Hartree energ DENC = -2889.83694565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52026635 PAW double counting = 5772.57394408 -5711.15245111 entropy T*S EENTRO = 0.02011731 eigenvalues EBANDS = -562.83078494 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32844105 eV energy without entropy = -90.34855836 energy(sigma->0) = -90.33514682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.6153061E-05 (-0.1784252E-06) number of electron 49.9999929 magnetization augmentation part 2.0488022 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.74226171 -Hartree energ DENC = -2889.83432678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52006297 PAW double counting = 5772.32276230 -5710.90121011 entropy T*S EENTRO = 0.02011652 eigenvalues EBANDS = -562.83326502 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32844721 eV energy without entropy = -90.34856373 energy(sigma->0) = -90.33515271 -------------------------------------------------------------------------------------------------------- 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 -79.6565 2 -79.6599 3 -79.7255 4 -79.6204 5 -93.1164 6 -93.0457 7 -92.9755 8 -92.7440 9 -39.7439 10 -39.7123 11 -39.5900 12 -39.5857 13 -39.5201 14 -39.6415 15 -39.5752 16 -39.6229 17 -39.6634 18 -44.0431 E-fermi : -5.7545 XC(G=0): -2.6431 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2558 2.00000 2 -24.0063 2.00000 3 -23.6691 2.00000 4 -23.3580 2.00000 5 -14.0925 2.00000 6 -13.4642 2.00000 7 -12.6176 2.00000 8 -11.5742 2.00000 9 -10.4879 2.00000 10 -9.8713 2.00000 11 -9.4686 2.00000 12 -9.3560 2.00000 13 -8.9411 2.00000 14 -8.5650 2.00000 15 -8.5283 2.00000 16 -8.1745 2.00000 17 -7.8543 2.00000 18 -7.5799 2.00000 19 -7.1031 2.00000 20 -6.8788 2.00000 21 -6.8366 2.00000 22 -6.4253 2.00002 23 -6.2752 2.00144 24 -6.1109 2.03027 25 -5.9101 1.96823 26 -0.0128 0.00000 27 0.0776 0.00000 28 0.5840 0.00000 29 0.6546 0.00000 30 0.7299 0.00000 31 1.1753 0.00000 32 1.3802 0.00000 33 1.5405 0.00000 34 1.5972 0.00000 35 1.7944 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2563 2.00000 2 -24.0068 2.00000 3 -23.6695 2.00000 4 -23.3585 2.00000 5 -14.0927 2.00000 6 -13.4645 2.00000 7 -12.6181 2.00000 8 -11.5747 2.00000 9 -10.4873 2.00000 10 -9.8717 2.00000 11 -9.4703 2.00000 12 -9.3569 2.00000 13 -8.9411 2.00000 14 -8.5653 2.00000 15 -8.5279 2.00000 16 -8.1747 2.00000 17 -7.8553 2.00000 18 -7.5803 2.00000 19 -7.1055 2.00000 20 -6.8801 2.00000 21 -6.8379 2.00000 22 -6.4267 2.00002 23 -6.2767 2.00139 24 -6.1058 2.03233 25 -5.9150 1.98123 26 0.0286 0.00000 27 0.1906 0.00000 28 0.5464 0.00000 29 0.6992 0.00000 30 0.7342 0.00000 31 0.9879 0.00000 32 1.3223 0.00000 33 1.4414 0.00000 34 1.6716 0.00000 35 1.7605 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.357E+02 0.191E+03 0.638E+02 0.380E+02 -.211E+03 -.727E+02 -.233E+01 0.195E+02 0.892E+01 0.181E-04 -.538E-03 0.216E-03 -.552E+02 -.438E+02 0.136E+03 0.474E+02 0.397E+02 -.149E+03 0.787E+01 0.404E+01 0.125E+02 0.455E-03 0.124E-04 -.166E-07 0.166E+02 0.526E+02 -.137E+03 -.252E+01 -.543E+02 0.145E+03 -.141E+02 0.137E+01 -.811E+01 -.974E-04 -.430E-03 0.290E-03 0.102E+03 -.142E+03 0.364E+02 -.124E+03 0.133E+03 -.637E+02 0.219E+02 0.937E+01 0.274E+02 -.111E-03 0.592E-03 0.796E-04 0.119E+03 0.135E+03 -.716E+01 -.122E+03 -.137E+03 0.652E+01 0.247E+01 0.237E+01 0.710E+00 -.412E-03 -.347E-03 0.243E-03 -.166E+03 0.608E+02 0.243E+02 0.170E+03 -.622E+02 -.238E+02 -.367E+01 0.138E+01 -.583E+00 0.600E-03 -.487E-03 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SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3284472078 eV energy without entropy= -90.3485637272 energy(sigma->0) = -90.33515271 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.238 2.976 0.005 4.219 2 1.231 2.979 0.005 4.215 3 1.235 2.983 0.005 4.222 4 1.242 2.955 0.010 4.207 5 0.673 0.965 0.311 1.949 6 0.671 0.962 0.311 1.944 7 0.673 0.967 0.306 1.946 8 0.685 0.969 0.202 1.857 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.154 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.154 14 0.152 0.001 0.000 0.153 15 0.152 0.001 0.000 0.152 16 0.149 0.001 0.000 0.149 17 0.149 0.001 0.000 0.150 18 0.154 0.006 0.000 0.161 -------------------------------------------------- tot 9.17 15.77 1.16 26.09 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): 158.298 User time (sec): 157.502 System time (sec): 0.796 Elapsed time (sec): 158.512 Maximum memory used (kb): 890452. Average memory used (kb): N/A Minor page faults: 162205 Major page faults: 0 Voluntary context switches: 2958