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 09:17:31 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 0.262 0.492- 6 1.63 5 1.63 2 0.564 0.506 0.432- 6 1.63 8 1.63 3 0.279 0.350 0.667- 5 1.63 7 1.64 4 0.219 0.577 0.552- 18 0.97 7 1.65 5 0.327 0.230 0.567- 9 1.48 10 1.48 1 1.63 3 1.63 6 0.600 0.348 0.449- 11 1.48 12 1.48 1 1.63 2 1.63 7 0.235 0.504 0.699- 14 1.49 13 1.50 3 1.64 4 1.65 8 0.588 0.665 0.403- 17 1.49 16 1.49 15 1.49 2 1.63 9 0.344 0.108 0.649- 5 1.48 10 0.222 0.214 0.463- 5 1.48 11 0.649 0.296 0.320- 6 1.48 12 0.702 0.333 0.556- 6 1.48 13 0.107 0.502 0.776- 7 1.50 14 0.342 0.570 0.779- 7 1.49 15 0.468 0.742 0.446- 8 1.49 16 0.610 0.685 0.257- 8 1.49 17 0.706 0.714 0.479- 8 1.49 18 0.179 0.665 0.545- 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) 0.468487240 0.262435090 0.492125760 0.564172310 0.506353410 0.431512360 0.279261170 0.349642670 0.667342870 0.218698500 0.577063460 0.552003580 0.327185480 0.230191720 0.566867970 0.600215090 0.348203670 0.449124580 0.235037380 0.503885690 0.699146520 0.588119320 0.665424360 0.402588940 0.344112870 0.108053400 0.649284680 0.222143780 0.213734210 0.463288900 0.649022330 0.295762690 0.319819950 0.701518990 0.332986980 0.555961280 0.106975520 0.502113740 0.776477160 0.342090970 0.570428700 0.778870810 0.467712830 0.741858250 0.445901150 0.609894110 0.685260400 0.256772100 0.706083520 0.713794090 0.479232990 0.179354510 0.665325240 0.544736720 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) 0.46848724 0.26243509 0.49212576 0.56417231 0.50635341 0.43151236 0.27926117 0.34964267 0.66734287 0.21869850 0.57706346 0.55200358 0.32718548 0.23019172 0.56686797 0.60021509 0.34820367 0.44912458 0.23503738 0.50388569 0.69914652 0.58811932 0.66542436 0.40258894 0.34411287 0.10805340 0.64928468 0.22214378 0.21373421 0.46328890 0.64902233 0.29576269 0.31981995 0.70151899 0.33298698 0.55596128 0.10697552 0.50211374 0.77647716 0.34209097 0.57042870 0.77887081 0.46771283 0.74185825 0.44590115 0.60989411 0.68526040 0.25677210 0.70608352 0.71379409 0.47923299 0.17935451 0.66532524 0.54473672 position of ions in cartesian coordinates (Angst): 4.68487240 2.62435090 4.92125760 5.64172310 5.06353410 4.31512360 2.79261170 3.49642670 6.67342870 2.18698500 5.77063460 5.52003580 3.27185480 2.30191720 5.66867970 6.00215090 3.48203670 4.49124580 2.35037380 5.03885690 6.99146520 5.88119320 6.65424360 4.02588940 3.44112870 1.08053400 6.49284680 2.22143780 2.13734210 4.63288900 6.49022330 2.95762690 3.19819950 7.01518990 3.32986980 5.55961280 1.06975520 5.02113740 7.76477160 3.42090970 5.70428700 7.78870810 4.67712830 7.41858250 4.45901150 6.09894110 6.85260400 2.56772100 7.06083520 7.13794090 4.79232990 1.79354510 6.65325240 5.44736720 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1339 Maximum index for augmentation-charges 4065 (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) : 0.3673154E+03 (-0.1431480E+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 = 863.65014158 -Hartree energ DENC = -2655.35190949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87315131 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00878936 eigenvalues EBANDS = -273.58958994 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.31540081 eV energy without entropy = 367.30661145 energy(sigma->0) = 367.31247103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 858 total energy-change (2. order) :-0.3668105E+03 (-0.3558457E+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 = 863.65014158 -Hartree energ DENC = -2655.35190949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87315131 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00255115 eigenvalues EBANDS = -640.39382237 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.50493017 eV energy without entropy = 0.50237902 energy(sigma->0) = 0.50407978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.9673311E+02 (-0.9644886E+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 = 863.65014158 -Hartree energ DENC = -2655.35190949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87315131 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02640439 eigenvalues EBANDS = -737.15078909 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.22818332 eV energy without entropy = -96.25458770 energy(sigma->0) = -96.23698478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4210239E+01 (-0.4201224E+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 = 863.65014158 -Hartree energ DENC = -2655.35190949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87315131 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02791872 eigenvalues EBANDS = -741.36254271 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.43842260 eV energy without entropy = -100.46634132 energy(sigma->0) = -100.44772884 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8163452E-01 (-0.8160350E-01) number of electron 50.0000078 magnetization augmentation part 2.6935710 magnetization Broyden mixing: rms(total) = 0.22540E+01 rms(broyden)= 0.22529E+01 rms(prec ) = 0.27674E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.65014158 -Hartree energ DENC = -2655.35190949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87315131 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02793305 eigenvalues EBANDS = -741.44419156 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.52005712 eV energy without entropy = -100.54799017 energy(sigma->0) = -100.52936813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) : 0.8811521E+01 (-0.3149186E+01) number of electron 50.0000063 magnetization augmentation part 2.1318952 magnetization Broyden mixing: rms(total) = 0.11829E+01 rms(broyden)= 0.11826E+01 rms(prec ) = 0.13208E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1758 1.1758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.65014158 -Hartree energ DENC = -2760.27852479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.69127528 PAW double counting = 3141.64282863 -3080.10208191 entropy T*S EENTRO = 0.02617573 eigenvalues EBANDS = -632.97350192 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.70853621 eV energy without entropy = -91.73471193 energy(sigma->0) = -91.71726145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8724553E+00 (-0.1832522E+00) number of electron 50.0000063 magnetization augmentation part 2.0446560 magnetization Broyden mixing: rms(total) = 0.48663E+00 rms(broyden)= 0.48652E+00 rms(prec ) = 0.59815E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2606 1.1226 1.3986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.65014158 -Hartree energ DENC = -2787.57455976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.84523477 PAW double counting = 4820.76598686 -4759.36515668 entropy T*S EENTRO = 0.02578827 eigenvalues EBANDS = -606.81866710 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.83608087 eV energy without entropy = -90.86186914 energy(sigma->0) = -90.84467696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4140894E+00 (-0.5458060E-01) number of electron 50.0000063 magnetization augmentation part 2.0637393 magnetization Broyden mixing: rms(total) = 0.18117E+00 rms(broyden)= 0.18113E+00 rms(prec ) = 0.24826E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4167 2.1142 1.0680 1.0680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.65014158 -Hartree energ DENC = -2803.32640500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.11905870 PAW double counting = 5550.96482217 -5489.57779775 entropy T*S EENTRO = 0.02540478 eigenvalues EBANDS = -591.91236716 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42199148 eV energy without entropy = -90.44739626 energy(sigma->0) = -90.43045974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9054727E-01 (-0.1621135E-01) number of electron 50.0000064 magnetization augmentation part 2.0733998 magnetization Broyden mixing: rms(total) = 0.59074E-01 rms(broyden)= 0.58983E-01 rms(prec ) = 0.11113E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3268 2.2553 1.1241 1.1241 0.8038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.65014158 -Hartree energ DENC = -2817.64540278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.04689908 PAW double counting = 5875.68630818 -5814.34948438 entropy T*S EENTRO = 0.02638451 eigenvalues EBANDS = -578.38144160 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33144421 eV energy without entropy = -90.35782872 energy(sigma->0) = -90.34023904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.1507189E-01 (-0.3663424E-02) number of electron 50.0000064 magnetization augmentation part 2.0655250 magnetization Broyden mixing: rms(total) = 0.35436E-01 rms(broyden)= 0.35425E-01 rms(prec ) = 0.72013E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3558 2.1878 1.7334 1.0486 1.0486 0.7605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.65014158 -Hartree energ DENC = -2824.10293534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36036682 PAW double counting = 5925.99404544 -5864.67877903 entropy T*S EENTRO = 0.02495029 eigenvalues EBANDS = -572.19931327 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31637232 eV energy without entropy = -90.34132261 energy(sigma->0) = -90.32468908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1667062E-02 (-0.1455042E-02) number of electron 50.0000063 magnetization augmentation part 2.0594806 magnetization Broyden mixing: rms(total) = 0.23909E-01 rms(broyden)= 0.23887E-01 rms(prec ) = 0.49077E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4145 2.3558 2.3558 1.0648 1.0648 0.8228 0.8228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.65014158 -Hartree energ DENC = -2829.03446745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50383481 PAW double counting = 5899.63777050 -5838.30627949 entropy T*S EENTRO = 0.02457907 eigenvalues EBANDS = -567.42876960 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31803938 eV energy without entropy = -90.34261845 energy(sigma->0) = -90.32623241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.2980997E-02 (-0.3179928E-03) number of electron 50.0000064 magnetization augmentation part 2.0620320 magnetization Broyden mixing: rms(total) = 0.14038E-01 rms(broyden)= 0.14002E-01 rms(prec ) = 0.31019E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4093 2.5014 2.5014 1.1886 1.1886 0.9888 0.7481 0.7481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.65014158 -Hartree energ DENC = -2831.61635524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55001272 PAW double counting = 5863.38000070 -5802.02499630 entropy T*S EENTRO = 0.02514676 eigenvalues EBANDS = -564.92012180 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32102038 eV energy without entropy = -90.34616714 energy(sigma->0) = -90.32940263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3189703E-02 (-0.2714683E-03) number of electron 50.0000063 magnetization augmentation part 2.0642648 magnetization Broyden mixing: rms(total) = 0.11911E-01 rms(broyden)= 0.11896E-01 rms(prec ) = 0.22008E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4149 2.8635 2.4221 1.3227 1.1334 1.1334 0.9785 0.7329 0.7329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.65014158 -Hartree energ DENC = -2833.08148403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56918051 PAW double counting = 5849.97560475 -5788.60776721 entropy T*S EENTRO = 0.02470669 eigenvalues EBANDS = -563.48974358 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32421008 eV energy without entropy = -90.34891677 energy(sigma->0) = -90.33244564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 751 total energy-change (2. order) :-0.2958232E-02 (-0.2069351E-03) number of electron 50.0000063 magnetization augmentation part 2.0621407 magnetization Broyden mixing: rms(total) = 0.57039E-02 rms(broyden)= 0.56909E-02 rms(prec ) = 0.12512E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5711 4.0493 2.4861 2.0550 1.1232 1.1232 0.9394 0.9394 0.7122 0.7122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.65014158 -Hartree energ DENC = -2834.76034719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.61111851 PAW double counting = 5855.92473362 -5794.55948947 entropy T*S EENTRO = 0.02488346 eigenvalues EBANDS = -561.85336002 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32716831 eV energy without entropy = -90.35205177 energy(sigma->0) = -90.33546280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.2729766E-02 (-0.6911292E-04) number of electron 50.0000063 magnetization augmentation part 2.0616300 magnetization Broyden mixing: rms(total) = 0.47467E-02 rms(broyden)= 0.47440E-02 rms(prec ) = 0.81649E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6238 4.5478 2.4356 2.4356 1.1727 1.1727 1.0367 1.0367 0.9632 0.7187 0.7187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.65014158 -Hartree energ DENC = -2835.55718217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.61190488 PAW double counting = 5853.26936266 -5791.90087038 entropy T*S EENTRO = 0.02476892 eigenvalues EBANDS = -561.06317477 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32989808 eV energy without entropy = -90.35466700 energy(sigma->0) = -90.33815439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 812 total energy-change (2. order) :-0.2417104E-02 (-0.5739703E-04) number of electron 50.0000063 magnetization augmentation part 2.0622429 magnetization Broyden mixing: rms(total) = 0.30384E-02 rms(broyden)= 0.30351E-02 rms(prec ) = 0.50955E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7255 5.7305 2.7419 2.1786 1.8598 1.0588 1.0588 0.9952 0.9952 0.9335 0.7141 0.7141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.65014158 -Hartree energ DENC = -2835.80740266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.60833138 PAW double counting = 5853.78833563 -5792.41993819 entropy T*S EENTRO = 0.02486024 eigenvalues EBANDS = -560.81179436 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33231518 eV energy without entropy = -90.35717542 energy(sigma->0) = -90.34060193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1082131E-02 (-0.1941723E-04) number of electron 50.0000063 magnetization augmentation part 2.0625454 magnetization Broyden mixing: rms(total) = 0.29432E-02 rms(broyden)= 0.29403E-02 rms(prec ) = 0.41178E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6945 5.7827 2.9019 2.3246 1.8444 1.1391 1.1391 0.9255 0.9255 0.9942 0.9280 0.7142 0.7142 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.65014158 -Hartree energ DENC = -2835.70061894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59633715 PAW double counting = 5849.91945545 -5788.54993714 entropy T*S EENTRO = 0.02477437 eigenvalues EBANDS = -560.90870098 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33339731 eV energy without entropy = -90.35817168 energy(sigma->0) = -90.34165544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 687 total energy-change (2. order) :-0.5316604E-03 (-0.6859434E-05) number of electron 50.0000063 magnetization augmentation part 2.0626325 magnetization Broyden mixing: rms(total) = 0.14586E-02 rms(broyden)= 0.14579E-02 rms(prec ) = 0.21746E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7886 6.5442 3.0835 2.4522 1.7916 1.7916 1.0470 1.0470 1.1188 1.1188 0.9134 0.9134 0.7154 0.7154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.65014158 -Hartree energ DENC = -2835.74100521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59670098 PAW double counting = 5851.73135676 -5790.36172855 entropy T*S EENTRO = 0.02479716 eigenvalues EBANDS = -560.86934290 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33392898 eV energy without entropy = -90.35872614 energy(sigma->0) = -90.34219470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) :-0.4187068E-03 (-0.1321800E-04) number of electron 50.0000063 magnetization augmentation part 2.0621082 magnetization Broyden mixing: rms(total) = 0.14058E-02 rms(broyden)= 0.14041E-02 rms(prec ) = 0.18184E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7926 6.7770 3.5628 2.5466 2.1455 1.4519 1.0495 1.0495 1.0716 1.0716 1.0034 1.0034 0.9353 0.7145 0.7145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.65014158 -Hartree energ DENC = -2835.77831525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59892208 PAW double counting = 5853.35317752 -5791.98416709 entropy T*S EENTRO = 0.02477886 eigenvalues EBANDS = -560.83403659 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33434768 eV energy without entropy = -90.35912654 energy(sigma->0) = -90.34260730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.9204491E-04 (-0.1371808E-05) number of electron 50.0000063 magnetization augmentation part 2.0622231 magnetization Broyden mixing: rms(total) = 0.81935E-03 rms(broyden)= 0.81925E-03 rms(prec ) = 0.10720E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8384 7.2563 3.9740 2.5005 2.2709 1.2913 1.2913 1.3821 1.1642 1.1642 1.0462 1.0462 0.7156 0.7156 0.9180 0.8393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.65014158 -Hartree energ DENC = -2835.75074264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59723390 PAW double counting = 5852.78586107 -5791.41644231 entropy T*S EENTRO = 0.02478997 eigenvalues EBANDS = -560.86043248 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33443973 eV energy without entropy = -90.35922969 energy(sigma->0) = -90.34270305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 545 total energy-change (2. order) :-0.7256276E-04 (-0.3641220E-05) number of electron 50.0000063 magnetization augmentation part 2.0623981 magnetization Broyden mixing: rms(total) = 0.63227E-03 rms(broyden)= 0.63090E-03 rms(prec ) = 0.82325E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8294 7.4717 4.2020 2.5303 2.5303 1.1437 1.1437 1.4055 1.4055 1.2224 1.2224 0.9034 0.9034 0.7155 0.7155 0.9402 0.8151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.65014158 -Hartree energ DENC = -2835.73936230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59668397 PAW double counting = 5852.28157506 -5790.91207917 entropy T*S EENTRO = 0.02478557 eigenvalues EBANDS = -560.87140820 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33451229 eV energy without entropy = -90.35929785 energy(sigma->0) = -90.34277414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.2632944E-04 (-0.4341478E-06) number of electron 50.0000063 magnetization augmentation part 2.0623167 magnetization Broyden mixing: rms(total) = 0.32511E-03 rms(broyden)= 0.32498E-03 rms(prec ) = 0.42863E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8328 7.6995 4.4751 2.6749 2.4206 1.7418 1.1850 1.1850 1.4916 1.0353 1.0353 1.0941 1.0941 0.7159 0.7159 0.8916 0.8916 0.8107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.65014158 -Hartree energ DENC = -2835.74916963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59737419 PAW double counting = 5852.33619596 -5790.96698009 entropy T*S EENTRO = 0.02478078 eigenvalues EBANDS = -560.86203260 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33453862 eV energy without entropy = -90.35931940 energy(sigma->0) = -90.34279888 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 490 total energy-change (2. order) :-0.9192708E-05 (-0.5303643E-06) number of electron 50.0000063 magnetization augmentation part 2.0623167 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.65014158 -Hartree energ DENC = -2835.75558668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59781792 PAW double counting = 5852.50378090 -5791.13468008 entropy T*S EENTRO = 0.02478293 eigenvalues EBANDS = -560.85595559 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33454781 eV energy without entropy = -90.35933075 energy(sigma->0) = -90.34280879 -------------------------------------------------------------------------------------------------------- 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 -79.7039 2 -79.6335 3 -79.6004 4 -79.5481 5 -93.0355 6 -93.0384 7 -92.9340 8 -92.6608 9 -39.6275 10 -39.5410 11 -39.6018 12 -39.5853 13 -39.4695 14 -39.4360 15 -39.5955 16 -39.6298 17 -39.6550 18 -43.9623 E-fermi : -5.6743 XC(G=0): -2.6743 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1935 2.00000 2 -23.9777 2.00000 3 -23.6146 2.00000 4 -23.3319 2.00000 5 -14.1910 2.00000 6 -13.4812 2.00000 7 -12.5460 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-.187E+01 0.327E+02 0.154E+02 0.555E-04 -.176E-02 0.374E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.68487 2.62435 4.92126 -0.016897 -0.031908 -0.032103 5.64172 5.06353 4.31512 -0.099610 -0.232722 0.116242 2.79261 3.49643 6.67343 0.067649 0.096014 0.206430 2.18699 5.77063 5.52004 -0.096281 0.047580 -0.107655 3.27185 2.30192 5.66868 -0.241161 0.036114 -0.016573 6.00215 3.48204 4.49125 0.076732 0.099717 -0.019494 2.35037 5.03886 6.99147 -0.012397 0.013321 0.068030 5.88119 6.65424 4.02589 -0.104592 0.174071 -0.017015 3.44113 1.08053 6.49285 0.037453 -0.074689 0.015946 2.22144 2.13734 4.63289 -0.023826 -0.095353 -0.097468 6.49022 2.95763 3.19820 0.037888 -0.092640 -0.149112 7.01519 3.32987 5.55961 0.145186 0.004294 0.120487 1.06976 5.02114 7.76477 0.051872 0.006801 -0.081348 3.42091 5.70429 7.78871 0.013847 -0.046423 0.015565 4.67713 7.41858 4.45901 -0.003392 -0.003571 -0.006016 6.09894 6.85260 2.56772 0.048931 0.065072 -0.079130 7.06084 7.13794 4.79233 0.111618 0.042502 0.021756 1.79355 6.65325 5.44737 0.006979 -0.008180 0.041457 ----------------------------------------------------------------------------------- total drift: 0.025766 0.003890 -0.006883 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3345478116 eV energy without entropy= -90.3593307461 energy(sigma->0) = -90.34280879 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.232 2.991 0.004 4.227 2 1.230 2.990 0.004 4.224 3 1.232 2.987 0.004 4.224 4 1.243 2.952 0.010 4.205 5 0.670 0.963 0.318 1.952 6 0.669 0.967 0.321 1.957 7 0.672 0.961 0.304 1.937 8 0.687 0.985 0.211 1.882 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.153 11 0.154 0.001 0.000 0.154 12 0.153 0.001 0.000 0.154 13 0.152 0.001 0.000 0.152 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.152 16 0.151 0.001 0.000 0.152 17 0.152 0.001 0.000 0.152 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.16 15.81 1.18 26.14 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 162.665 User time (sec): 161.685 System time (sec): 0.980 Elapsed time (sec): 162.810 Maximum memory used (kb): 889592. Average memory used (kb): N/A Minor page faults: 173895 Major page faults: 0 Voluntary context switches: 3003