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 08:57:55 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 0.473 0.219 0.494- 6 1.64 5 1.65 2 0.588 0.455 0.426- 8 1.64 6 1.64 3 0.316 0.352 0.670- 5 1.65 7 1.65 4 0.366 0.573 0.525- 7 1.64 8 1.65 5 0.332 0.216 0.578- 9 1.49 10 1.49 1 1.65 3 1.65 6 0.613 0.295 0.453- 11 1.49 12 1.49 1 1.64 2 1.64 7 0.299 0.516 0.663- 13 1.49 14 1.49 4 1.64 3 1.65 8 0.509 0.597 0.445- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.334 0.100 0.670- 5 1.49 10 0.221 0.209 0.479- 5 1.49 11 0.664 0.233 0.327- 6 1.49 12 0.711 0.279 0.565- 6 1.49 13 0.154 0.551 0.658- 7 1.49 14 0.368 0.571 0.783- 7 1.49 15 0.314 0.916 0.475- 18 0.74 16 0.474 0.652 0.312- 8 1.48 17 0.596 0.688 0.524- 8 1.49 18 0.278 0.852 0.484- 15 0.74 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.473401530 0.219114130 0.493614340 0.588368650 0.454798590 0.426416960 0.315701740 0.351870280 0.669917870 0.366499470 0.573188190 0.525196420 0.332195040 0.216372830 0.578031120 0.613140140 0.294597500 0.453190030 0.298822720 0.515598860 0.662839460 0.508693100 0.596528450 0.445193840 0.334294920 0.099669310 0.670101810 0.221108560 0.208552430 0.478832780 0.663523270 0.232729960 0.327250460 0.711131020 0.278767270 0.564851790 0.154392400 0.551487700 0.658358400 0.367920640 0.571472200 0.782632630 0.313686200 0.916183610 0.475162460 0.473857950 0.651705090 0.311920310 0.595507390 0.688143530 0.523525630 0.277841460 0.851737970 0.484021450 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) 0.47340153 0.21911413 0.49361434 0.58836865 0.45479859 0.42641696 0.31570174 0.35187028 0.66991787 0.36649947 0.57318819 0.52519642 0.33219504 0.21637283 0.57803112 0.61314014 0.29459750 0.45319003 0.29882272 0.51559886 0.66283946 0.50869310 0.59652845 0.44519384 0.33429492 0.09966931 0.67010181 0.22110856 0.20855243 0.47883278 0.66352327 0.23272996 0.32725046 0.71113102 0.27876727 0.56485179 0.15439240 0.55148770 0.65835840 0.36792064 0.57147220 0.78263263 0.31368620 0.91618361 0.47516246 0.47385795 0.65170509 0.31192031 0.59550739 0.68814353 0.52352563 0.27784146 0.85173797 0.48402145 position of ions in cartesian coordinates (Angst): 4.73401530 2.19114130 4.93614340 5.88368650 4.54798590 4.26416960 3.15701740 3.51870280 6.69917870 3.66499470 5.73188190 5.25196420 3.32195040 2.16372830 5.78031120 6.13140140 2.94597500 4.53190030 2.98822720 5.15598860 6.62839460 5.08693100 5.96528450 4.45193840 3.34294920 0.99669310 6.70101810 2.21108560 2.08552430 4.78832780 6.63523270 2.32729960 3.27250460 7.11131020 2.78767270 5.64851790 1.54392400 5.51487700 6.58358400 3.67920640 5.71472200 7.82632630 3.13686200 9.16183610 4.75162460 4.73857950 6.51705090 3.11920310 5.95507390 6.88143530 5.23525630 2.77841460 8.51737970 4.84021450 -------------------------------------------------------------------------------------------------------- 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 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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 1347 Maximum index for augmentation-charges 4066 (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) : 0.3742669E+03 (-0.1428305E+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 = 1078.70270747 -Hartree energ DENC = -2869.80151443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07741159 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00334295 eigenvalues EBANDS = -267.43983809 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.26692748 eV energy without entropy = 374.26358453 energy(sigma->0) = 374.26581316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3702175E+03 (-0.3579032E+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 = 1078.70270747 -Hartree energ DENC = -2869.80151443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07741159 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00202748 eigenvalues EBANDS = -637.65602104 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.04942906 eV energy without entropy = 4.04740158 energy(sigma->0) = 4.04875323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1007755E+03 (-0.1004494E+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 = 1078.70270747 -Hartree energ DENC = -2869.80151443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07741159 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01471390 eigenvalues EBANDS = -738.44422677 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.72609025 eV energy without entropy = -96.74080415 energy(sigma->0) = -96.73099488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4541649E+01 (-0.4529116E+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 = 1078.70270747 -Hartree energ DENC = -2869.80151443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07741159 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01742976 eigenvalues EBANDS = -742.98859206 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.26773968 eV energy without entropy = -101.28516944 energy(sigma->0) = -101.27354960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8765328E-01 (-0.8760557E-01) number of electron 49.9999894 magnetization augmentation part 2.7056117 magnetization Broyden mixing: rms(total) = 0.22738E+01 rms(broyden)= 0.22728E+01 rms(prec ) = 0.27773E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.70270747 -Hartree energ DENC = -2869.80151443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07741159 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01711221 eigenvalues EBANDS = -743.07592779 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.35539296 eV energy without entropy = -101.37250517 energy(sigma->0) = -101.36109703 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 714 total energy-change (2. order) : 0.8698790E+01 (-0.3105107E+01) number of electron 49.9999910 magnetization augmentation part 2.1365222 magnetization Broyden mixing: rms(total) = 0.11892E+01 rms(broyden)= 0.11888E+01 rms(prec ) = 0.13213E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1899 1.1899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.70270747 -Hartree energ DENC = -2971.95878095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.92624548 PAW double counting = 3158.70631197 -3097.10426927 entropy T*S EENTRO = 0.01953314 eigenvalues EBANDS = -637.58350235 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.65660332 eV energy without entropy = -92.67613646 energy(sigma->0) = -92.66311436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8650210E+00 (-0.1720754E+00) number of electron 49.9999912 magnetization augmentation part 2.0506825 magnetization Broyden mixing: rms(total) = 0.47955E+00 rms(broyden)= 0.47948E+00 rms(prec ) = 0.58286E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2774 1.1127 1.4420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.70270747 -Hartree energ DENC = -2998.41601932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.11169080 PAW double counting = 4874.86682398 -4813.39332444 entropy T*S EENTRO = 0.01687781 eigenvalues EBANDS = -612.31548983 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.79158234 eV energy without entropy = -91.80846015 energy(sigma->0) = -91.79720828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3744960E+00 (-0.5348344E-01) number of electron 49.9999911 magnetization augmentation part 2.0687539 magnetization Broyden mixing: rms(total) = 0.16257E+00 rms(broyden)= 0.16255E+00 rms(prec ) = 0.22101E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4738 2.1967 1.1123 1.1123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.70270747 -Hartree energ DENC = -3014.01577894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.41783293 PAW double counting = 5645.89411758 -5584.43426270 entropy T*S EENTRO = 0.01477010 eigenvalues EBANDS = -597.63162401 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.41708638 eV energy without entropy = -91.43185648 energy(sigma->0) = -91.42200975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8068576E-01 (-0.1327759E-01) number of electron 49.9999911 magnetization augmentation part 2.0713296 magnetization Broyden mixing: rms(total) = 0.42078E-01 rms(broyden)= 0.42057E-01 rms(prec ) = 0.84381E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5962 2.4608 1.0985 1.0985 1.7271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.70270747 -Hartree energ DENC = -3029.64910457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41861663 PAW double counting = 5947.01296205 -5885.60533474 entropy T*S EENTRO = 0.01453367 eigenvalues EBANDS = -582.86593233 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33640063 eV energy without entropy = -91.35093430 energy(sigma->0) = -91.34124518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.8059618E-02 (-0.4630600E-02) number of electron 49.9999911 magnetization augmentation part 2.0603659 magnetization Broyden mixing: rms(total) = 0.30578E-01 rms(broyden)= 0.30566E-01 rms(prec ) = 0.52670E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6646 2.5082 2.5082 0.9588 1.1740 1.1740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.70270747 -Hartree energ DENC = -3039.72296914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81489599 PAW double counting = 5958.92210217 -5897.52991882 entropy T*S EENTRO = 0.01498145 eigenvalues EBANDS = -573.16529133 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32834101 eV energy without entropy = -91.34332246 energy(sigma->0) = -91.33333483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.5019055E-02 (-0.1550926E-02) number of electron 49.9999911 magnetization augmentation part 2.0687643 magnetization Broyden mixing: rms(total) = 0.15942E-01 rms(broyden)= 0.15932E-01 rms(prec ) = 0.30361E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6790 2.8481 1.9893 1.9893 0.9433 1.1522 1.1522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.70270747 -Hartree energ DENC = -3040.59317615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70120528 PAW double counting = 5873.35168851 -5811.90891527 entropy T*S EENTRO = 0.01494162 eigenvalues EBANDS = -572.23696271 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33336006 eV energy without entropy = -91.34830168 energy(sigma->0) = -91.33834060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.2738348E-02 (-0.2992202E-03) number of electron 49.9999911 magnetization augmentation part 2.0686420 magnetization Broyden mixing: rms(total) = 0.11381E-01 rms(broyden)= 0.11380E-01 rms(prec ) = 0.19235E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8361 3.8540 2.5326 2.1433 1.1685 1.1685 0.9392 1.0469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.70270747 -Hartree energ DENC = -3043.65384676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81064131 PAW double counting = 5897.01843886 -5835.57573491 entropy T*S EENTRO = 0.01490884 eigenvalues EBANDS = -569.28836442 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33609841 eV energy without entropy = -91.35100725 energy(sigma->0) = -91.34106802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.3782642E-02 (-0.2932447E-03) number of electron 49.9999911 magnetization augmentation part 2.0644688 magnetization Broyden mixing: rms(total) = 0.59532E-02 rms(broyden)= 0.59468E-02 rms(prec ) = 0.96587E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8496 4.3248 2.5244 2.1738 1.5061 0.9865 0.9865 1.1475 1.1475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.70270747 -Hartree energ DENC = -3045.59632925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84320377 PAW double counting = 5903.05505257 -5841.61703578 entropy T*S EENTRO = 0.01499571 eigenvalues EBANDS = -567.37762673 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33988105 eV energy without entropy = -91.35487676 energy(sigma->0) = -91.34487962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3247132E-02 (-0.1007126E-03) number of electron 49.9999911 magnetization augmentation part 2.0665286 magnetization Broyden mixing: rms(total) = 0.29471E-02 rms(broyden)= 0.29445E-02 rms(prec ) = 0.50667E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9799 5.7404 2.7009 2.4290 1.7687 1.1158 1.1158 0.9199 1.0144 1.0144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.70270747 -Hartree energ DENC = -3045.65465417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82239429 PAW double counting = 5900.00132561 -5838.55909304 entropy T*S EENTRO = 0.01504844 eigenvalues EBANDS = -567.30600798 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34312818 eV energy without entropy = -91.35817663 energy(sigma->0) = -91.34814433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1367847E-02 (-0.1912685E-04) number of electron 49.9999911 magnetization augmentation part 2.0660575 magnetization Broyden mixing: rms(total) = 0.18220E-02 rms(broyden)= 0.18214E-02 rms(prec ) = 0.31143E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9584 6.1009 2.7603 2.1405 2.1405 0.9563 0.9563 1.1564 1.1564 1.1084 1.1084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.70270747 -Hartree energ DENC = -3045.95101130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83125160 PAW double counting = 5903.38206877 -5841.94276342 entropy T*S EENTRO = 0.01504371 eigenvalues EBANDS = -567.01694405 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34449603 eV energy without entropy = -91.35953974 energy(sigma->0) = -91.34951060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.1006024E-02 (-0.1486637E-04) number of electron 49.9999911 magnetization augmentation part 2.0661369 magnetization Broyden mixing: rms(total) = 0.10837E-02 rms(broyden)= 0.10826E-02 rms(prec ) = 0.18196E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0407 6.9051 3.2970 2.5323 2.0478 1.4525 1.1406 1.1406 0.9528 0.9528 1.0131 1.0131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.70270747 -Hartree energ DENC = -3045.85462402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82277694 PAW double counting = 5899.50312500 -5838.06235443 entropy T*S EENTRO = 0.01499028 eigenvalues EBANDS = -567.10727449 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34550206 eV energy without entropy = -91.36049234 energy(sigma->0) = -91.35049882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.4089475E-03 (-0.3781051E-05) number of electron 49.9999911 magnetization augmentation part 2.0659758 magnetization Broyden mixing: rms(total) = 0.10829E-02 rms(broyden)= 0.10827E-02 rms(prec ) = 0.14570E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9658 7.0386 3.3538 2.5307 2.1055 1.6039 1.1409 1.1409 0.9648 0.9648 0.9431 0.9431 0.8595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.70270747 -Hartree energ DENC = -3045.89162000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82494375 PAW double counting = 5900.84068408 -5839.40048435 entropy T*S EENTRO = 0.01499943 eigenvalues EBANDS = -567.07229257 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34591100 eV energy without entropy = -91.36091043 energy(sigma->0) = -91.35091081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.9935919E-04 (-0.1116435E-05) number of electron 49.9999911 magnetization augmentation part 2.0660312 magnetization Broyden mixing: rms(total) = 0.54190E-03 rms(broyden)= 0.54171E-03 rms(prec ) = 0.78349E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0883 7.4526 4.2062 2.5466 2.5466 1.7837 1.1075 1.1075 1.1553 1.1553 1.1504 1.0338 0.9511 0.9511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.70270747 -Hartree energ DENC = -3045.86719125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82370583 PAW double counting = 5899.95302915 -5838.51258278 entropy T*S EENTRO = 0.01501592 eigenvalues EBANDS = -567.09584589 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34601036 eV energy without entropy = -91.36102628 energy(sigma->0) = -91.35101567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 516 total energy-change (2. order) :-0.1498560E-03 (-0.2486171E-05) number of electron 49.9999911 magnetization augmentation part 2.0660084 magnetization Broyden mixing: rms(total) = 0.47873E-03 rms(broyden)= 0.47832E-03 rms(prec ) = 0.61833E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0298 7.5757 4.3747 2.6111 2.4868 1.8785 1.1110 1.1110 1.1536 1.1536 1.1523 0.9667 0.9667 0.9380 0.9380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.70270747 -Hartree energ DENC = -3045.84112708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82274987 PAW double counting = 5899.48440675 -5838.04396620 entropy T*S EENTRO = 0.01502611 eigenvalues EBANDS = -567.12110833 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34616022 eV energy without entropy = -91.36118633 energy(sigma->0) = -91.35116892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.1427518E-04 (-0.1885672E-06) number of electron 49.9999911 magnetization augmentation part 2.0659637 magnetization Broyden mixing: rms(total) = 0.26116E-03 rms(broyden)= 0.26112E-03 rms(prec ) = 0.35004E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0393 7.7477 4.5762 2.6591 2.5313 1.9242 1.2799 1.2799 1.1400 1.1400 1.1605 1.1605 1.1700 0.9089 0.9558 0.9558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.70270747 -Hartree energ DENC = -3045.85581963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82365880 PAW double counting = 5899.92364503 -5838.48337165 entropy T*S EENTRO = 0.01501818 eigenvalues EBANDS = -567.10716389 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34617449 eV energy without entropy = -91.36119267 energy(sigma->0) = -91.35118055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 409 total energy-change (2. order) :-0.1921004E-04 (-0.5680612E-06) number of electron 49.9999911 magnetization augmentation part 2.0658770 magnetization Broyden mixing: rms(total) = 0.27539E-03 rms(broyden)= 0.27502E-03 rms(prec ) = 0.35450E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0264 7.8854 4.8052 2.8743 2.5313 1.9739 1.9739 1.2009 1.2009 1.1220 1.1220 0.9990 0.9990 0.9485 0.9485 0.9192 0.9192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.70270747 -Hartree energ DENC = -3045.86464221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82418779 PAW double counting = 5900.05510720 -5838.61497350 entropy T*S EENTRO = 0.01500842 eigenvalues EBANDS = -567.09874008 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34619370 eV energy without entropy = -91.36120213 energy(sigma->0) = -91.35119651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.5309795E-05 (-0.1161279E-06) number of electron 49.9999911 magnetization augmentation part 2.0658770 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.70270747 -Hartree energ DENC = -3045.85803707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82378358 PAW double counting = 5899.93691155 -5838.49669301 entropy T*S EENTRO = 0.01501255 eigenvalues EBANDS = -567.10503528 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34619901 eV energy without entropy = -91.36121157 energy(sigma->0) = -91.35120320 -------------------------------------------------------------------------------------------------------- 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 -79.7029 2 -79.7380 3 -79.6983 4 -79.7500 5 -93.1541 6 -93.1635 7 -93.1580 8 -93.1625 9 -39.6922 10 -39.6549 11 -39.6408 12 -39.6196 13 -39.7004 14 -39.6937 15 -40.5077 16 -39.7037 17 -39.6929 18 -40.5057 E-fermi : -5.7057 XC(G=0): -2.5975 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3323 2.00000 2 -23.8071 2.00000 3 -23.7896 2.00000 4 -23.2460 2.00000 5 -14.3230 2.00000 6 -13.0970 2.00000 7 -13.0766 2.00000 8 -11.1042 2.00000 9 -10.2717 2.00000 10 -9.6032 2.00000 11 -9.3172 2.00000 12 -9.2202 2.00000 13 -9.1923 2.00000 14 -9.0803 2.00000 15 -8.7571 2.00000 16 -8.6299 2.00000 17 -8.1837 2.00000 18 -7.5672 2.00000 19 -7.5535 2.00000 20 -7.2518 2.00000 21 -7.0665 2.00000 22 -6.8555 2.00000 23 -6.1907 2.00322 24 -6.1531 2.00691 25 -5.8680 1.98576 26 0.1623 0.00000 27 0.3864 0.00000 28 0.5492 0.00000 29 0.5529 0.00000 30 0.7404 0.00000 31 1.3073 0.00000 32 1.3794 0.00000 33 1.5289 0.00000 34 1.5498 0.00000 35 1.7494 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3327 2.00000 2 -23.8076 2.00000 3 -23.7901 2.00000 4 -23.2464 2.00000 5 -14.3232 2.00000 6 -13.0972 2.00000 7 -13.0770 2.00000 8 -11.1047 2.00000 9 -10.2700 2.00000 10 -9.6049 2.00000 11 -9.3168 2.00000 12 -9.2216 2.00000 13 -9.1932 2.00000 14 -9.0807 2.00000 15 -8.7572 2.00000 16 -8.6305 2.00000 17 -8.1845 2.00000 18 -7.5678 2.00000 19 -7.5550 2.00000 20 -7.2523 2.00000 21 -7.0669 2.00000 22 -6.8564 2.00000 23 -6.1920 2.00313 24 -6.1513 2.00715 25 -5.8735 1.99870 26 0.3023 0.00000 27 0.3460 0.00000 28 0.5073 0.00000 29 0.7204 0.00000 30 0.7419 0.00000 31 0.9676 0.00000 32 1.3701 0.00000 33 1.5421 0.00000 34 1.6420 0.00000 35 1.7357 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 ----------------------------------------------------------------------------------------------- -.316E+02 0.180E+03 0.636E+02 0.314E+02 -.194E+03 -.722E+02 0.484E-01 0.143E+02 0.864E+01 0.163E-04 -.409E-03 -.233E-03 -.166E+03 -.518E+02 0.114E+03 0.177E+03 0.549E+02 -.123E+03 -.109E+02 -.330E+01 0.902E+01 0.685E-04 0.116E-03 -.250E-03 0.946E+02 0.560E+02 -.188E+03 -.943E+02 -.614E+02 0.208E+03 -.339E+00 0.541E+01 -.193E+02 -.127E-03 -.183E-04 0.586E-04 0.105E+03 -.147E+03 0.469E+02 -.120E+03 0.154E+03 -.589E+02 0.144E+02 -.672E+01 0.118E+02 0.116E-03 0.302E-03 0.100E-04 0.112E+03 0.141E+03 -.160E+02 -.114E+03 -.143E+03 0.159E+02 0.253E+01 0.237E+01 0.101E+00 0.312E-03 -.362E-03 -.329E-03 -.165E+03 0.858E+02 0.398E+02 0.168E+03 -.877E+02 -.399E+02 -.291E+01 0.190E+01 -.268E-01 -.438E-03 0.468E-03 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(eV) --------------------------------------------------- free energy TOTEN = -91.3461990129 eV energy without entropy= -91.3612115674 energy(sigma->0) = -91.35120320 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.234 2.978 0.005 4.217 2 1.233 2.982 0.004 4.219 3 1.237 2.971 0.005 4.213 4 1.237 2.974 0.005 4.216 5 0.672 0.953 0.304 1.929 6 0.670 0.952 0.308 1.929 7 0.673 0.957 0.306 1.937 8 0.673 0.957 0.308 1.937 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.152 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.152 15 0.159 0.001 0.000 0.160 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.158 0.001 0.000 0.159 -------------------------------------------------- tot 9.16 15.73 1.25 26.14 total amount of memory used by VASP MPI-rank0 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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): 156.953 User time (sec): 156.164 System time (sec): 0.788 Elapsed time (sec): 157.136 Maximum memory used (kb): 893640. Average memory used (kb): N/A Minor page faults: 144203 Major page faults: 0 Voluntary context switches: 3587