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 02:10:12 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 0.466 0.237 0.490- 5 1.64 6 1.65 2 0.523 0.488 0.405- 6 1.64 8 1.65 3 0.318 0.355 0.680- 7 1.63 5 1.64 4 0.340 0.603 0.577- 18 0.97 7 1.66 5 0.328 0.228 0.576- 9 1.48 10 1.49 1 1.64 3 1.64 6 0.585 0.341 0.441- 11 1.49 12 1.50 2 1.64 1 1.65 7 0.278 0.512 0.701- 14 1.48 13 1.49 3 1.63 4 1.66 8 0.531 0.653 0.401- 15 1.49 16 1.50 17 1.50 2 1.65 9 0.331 0.103 0.656- 5 1.48 10 0.210 0.231 0.485- 5 1.49 11 0.645 0.281 0.318- 6 1.49 12 0.685 0.353 0.551- 6 1.50 13 0.130 0.529 0.697- 7 1.49 14 0.341 0.559 0.827- 7 1.48 15 0.406 0.736 0.396- 8 1.49 16 0.594 0.684 0.270- 8 1.50 17 0.612 0.702 0.517- 8 1.50 18 0.287 0.677 0.542- 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) 0.466399390 0.236899420 0.489752000 0.522699060 0.487660390 0.405331080 0.318300160 0.355308100 0.680366540 0.339531110 0.602907440 0.576527530 0.327740380 0.228423070 0.576347720 0.584957940 0.340693690 0.441000680 0.277657100 0.512224280 0.701213890 0.530611620 0.652641030 0.401495670 0.330765640 0.103040180 0.655515750 0.210411080 0.231166500 0.484893030 0.644840040 0.280664500 0.318460800 0.685277410 0.353431850 0.551392360 0.130167730 0.529349770 0.697333980 0.340837980 0.558619210 0.826646130 0.406497140 0.735558420 0.395876730 0.594029010 0.684272120 0.269614420 0.612061450 0.702350470 0.517464420 0.287301840 0.677307500 0.541825270 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) 0.46639939 0.23689942 0.48975200 0.52269906 0.48766039 0.40533108 0.31830016 0.35530810 0.68036654 0.33953111 0.60290744 0.57652753 0.32774038 0.22842307 0.57634772 0.58495794 0.34069369 0.44100068 0.27765710 0.51222428 0.70121389 0.53061162 0.65264103 0.40149567 0.33076564 0.10304018 0.65551575 0.21041108 0.23116650 0.48489303 0.64484004 0.28066450 0.31846080 0.68527741 0.35343185 0.55139236 0.13016773 0.52934977 0.69733398 0.34083798 0.55861921 0.82664613 0.40649714 0.73555842 0.39587673 0.59402901 0.68427212 0.26961442 0.61206145 0.70235047 0.51746442 0.28730184 0.67730750 0.54182527 position of ions in cartesian coordinates (Angst): 4.66399390 2.36899420 4.89752000 5.22699060 4.87660390 4.05331080 3.18300160 3.55308100 6.80366540 3.39531110 6.02907440 5.76527530 3.27740380 2.28423070 5.76347720 5.84957940 3.40693690 4.41000680 2.77657100 5.12224280 7.01213890 5.30611620 6.52641030 4.01495670 3.30765640 1.03040180 6.55515750 2.10411080 2.31166500 4.84893030 6.44840040 2.80664500 3.18460800 6.85277410 3.53431850 5.51392360 1.30167730 5.29349770 6.97333980 3.40837980 5.58619210 8.26646130 4.06497140 7.35558420 3.95876730 5.94029010 6.84272120 2.69614420 6.12061450 7.02350470 5.17464420 2.87301840 6.77307500 5.41825270 -------------------------------------------------------------------------------------------------------- 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 218260. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1510. 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 1335 Maximum index for augmentation-charges 4063 (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 : 632 total energy-change (2. order) : 0.3699665E+03 (-0.1431303E+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 = 1037.85922586 -Hartree energ DENC = -2831.00047185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.17779693 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00186720 eigenvalues EBANDS = -269.79670476 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 369.96653137 eV energy without entropy = 369.96466418 energy(sigma->0) = 369.96590897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 858 total energy-change (2. order) :-0.3661513E+03 (-0.3542954E+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 = 1037.85922586 -Hartree energ DENC = -2831.00047185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.17779693 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00265778 eigenvalues EBANDS = -635.94880236 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.81522435 eV energy without entropy = 3.81256657 energy(sigma->0) = 3.81433842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.9923826E+02 (-0.9892363E+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 = 1037.85922586 -Hartree energ DENC = -2831.00047185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.17779693 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02540581 eigenvalues EBANDS = -735.20981434 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.42303960 eV energy without entropy = -95.44844541 energy(sigma->0) = -95.43150820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4450041E+01 (-0.4439333E+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 = 1037.85922586 -Hartree energ DENC = -2831.00047185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.17779693 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03624196 eigenvalues EBANDS = -739.67069129 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.87308040 eV energy without entropy = -99.90932236 energy(sigma->0) = -99.88516105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8731325E-01 (-0.8727294E-01) number of electron 49.9999965 magnetization augmentation part 2.6702478 magnetization Broyden mixing: rms(total) = 0.22190E+01 rms(broyden)= 0.22180E+01 rms(prec ) = 0.27271E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.85922586 -Hartree energ DENC = -2831.00047185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.17779693 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03553799 eigenvalues EBANDS = -739.75730056 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.96039364 eV energy without entropy = -99.99593163 energy(sigma->0) = -99.97223964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8517186E+01 (-0.3002276E+01) number of electron 49.9999972 magnetization augmentation part 2.1158262 magnetization Broyden mixing: rms(total) = 0.11586E+01 rms(broyden)= 0.11582E+01 rms(prec ) = 0.12951E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1807 1.1807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.85922586 -Hartree energ DENC = -2933.40460062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.82307171 PAW double counting = 3102.45915451 -3040.86173210 entropy T*S EENTRO = 0.02518949 eigenvalues EBANDS = -633.97866788 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.44320786 eV energy without entropy = -91.46839734 energy(sigma->0) = -91.45160435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8547329E+00 (-0.1743787E+00) number of electron 49.9999973 magnetization augmentation part 2.0292154 magnetization Broyden mixing: rms(total) = 0.47866E+00 rms(broyden)= 0.47860E+00 rms(prec ) = 0.58753E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2737 1.1292 1.4182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.85922586 -Hartree energ DENC = -2960.45893020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.93550509 PAW double counting = 4723.36033308 -4661.88507065 entropy T*S EENTRO = 0.02287207 eigenvalues EBANDS = -608.05756140 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.58847495 eV energy without entropy = -90.61134703 energy(sigma->0) = -90.59609898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3983081E+00 (-0.5551697E-01) number of electron 49.9999972 magnetization augmentation part 2.0501241 magnetization Broyden mixing: rms(total) = 0.16314E+00 rms(broyden)= 0.16312E+00 rms(prec ) = 0.22842E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4680 2.1890 1.1074 1.1074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.85922586 -Hartree energ DENC = -2976.25325327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.19350236 PAW double counting = 5443.93032975 -5382.46349596 entropy T*S EENTRO = 0.02003066 eigenvalues EBANDS = -593.11165741 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19016683 eV energy without entropy = -90.21019748 energy(sigma->0) = -90.19684371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9423041E-01 (-0.1319093E-01) number of electron 49.9999972 magnetization augmentation part 2.0538623 magnetization Broyden mixing: rms(total) = 0.44048E-01 rms(broyden)= 0.44024E-01 rms(prec ) = 0.92152E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5402 2.4071 1.1092 1.1092 1.5355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.85922586 -Hartree energ DENC = -2992.39047392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.19225269 PAW double counting = 5729.79780313 -5668.38192052 entropy T*S EENTRO = 0.01572729 eigenvalues EBANDS = -577.82370214 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09593641 eV energy without entropy = -90.11166370 energy(sigma->0) = -90.10117884 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9510758E-02 (-0.6146487E-02) number of electron 49.9999972 magnetization augmentation part 2.0418574 magnetization Broyden mixing: rms(total) = 0.35999E-01 rms(broyden)= 0.35982E-01 rms(prec ) = 0.60753E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5602 2.2811 2.2811 0.9375 1.1505 1.1505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.85922586 -Hartree energ DENC = -3002.17958350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59064599 PAW double counting = 5763.61507226 -5702.21405089 entropy T*S EENTRO = 0.01321132 eigenvalues EBANDS = -568.40609789 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08642566 eV energy without entropy = -90.09963698 energy(sigma->0) = -90.09082943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.4018128E-02 (-0.1597848E-02) number of electron 49.9999972 magnetization augmentation part 2.0484906 magnetization Broyden mixing: rms(total) = 0.14554E-01 rms(broyden)= 0.14548E-01 rms(prec ) = 0.34687E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5434 2.5713 2.1613 0.9683 1.1950 1.1821 1.1821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.85922586 -Hartree energ DENC = -3002.57757515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48016777 PAW double counting = 5690.56523067 -5629.11759294 entropy T*S EENTRO = 0.01324609 eigenvalues EBANDS = -567.94829727 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09044378 eV energy without entropy = -90.10368987 energy(sigma->0) = -90.09485914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.1824844E-02 (-0.5669600E-03) number of electron 49.9999972 magnetization augmentation part 2.0498300 magnetization Broyden mixing: rms(total) = 0.14775E-01 rms(broyden)= 0.14771E-01 rms(prec ) = 0.26068E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5504 2.6826 2.6826 0.9453 1.1926 1.1926 1.0786 1.0786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.85922586 -Hartree energ DENC = -3005.53597177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.58000422 PAW double counting = 5700.89196866 -5639.43834522 entropy T*S EENTRO = 0.01302130 eigenvalues EBANDS = -565.09732286 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09226863 eV energy without entropy = -90.10528992 energy(sigma->0) = -90.09660906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 829 total energy-change (2. order) :-0.2886049E-02 (-0.2350792E-03) number of electron 49.9999972 magnetization augmentation part 2.0474528 magnetization Broyden mixing: rms(total) = 0.78208E-02 rms(broyden)= 0.78186E-02 rms(prec ) = 0.15716E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7294 3.8740 2.4943 2.2485 0.9286 1.0898 1.0898 1.0549 1.0549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.85922586 -Hartree energ DENC = -3006.80897407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59154894 PAW double counting = 5695.29859622 -5633.84357549 entropy T*S EENTRO = 0.01270445 eigenvalues EBANDS = -563.83983178 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09515468 eV energy without entropy = -90.10785913 energy(sigma->0) = -90.09938949 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.4183089E-02 (-0.1572450E-03) number of electron 49.9999972 magnetization augmentation part 2.0463337 magnetization Broyden mixing: rms(total) = 0.68829E-02 rms(broyden)= 0.68805E-02 rms(prec ) = 0.10018E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7138 4.3983 2.4243 2.4243 1.1823 1.1823 1.0586 0.8797 0.9370 0.9370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.85922586 -Hartree energ DENC = -3008.44825761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63222194 PAW double counting = 5709.30866422 -5647.85250365 entropy T*S EENTRO = 0.01259331 eigenvalues EBANDS = -562.24643303 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09933776 eV energy without entropy = -90.11193108 energy(sigma->0) = -90.10353554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.2225317E-02 (-0.3289998E-04) number of electron 49.9999972 magnetization augmentation part 2.0457215 magnetization Broyden mixing: rms(total) = 0.48517E-02 rms(broyden)= 0.48511E-02 rms(prec ) = 0.72304E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8575 5.7681 2.7203 2.1844 1.7180 1.0903 1.0903 1.1296 1.1296 0.9289 0.8150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.85922586 -Hartree energ DENC = -3008.79208177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63683598 PAW double counting = 5706.22236818 -5644.76856921 entropy T*S EENTRO = 0.01262399 eigenvalues EBANDS = -561.90711729 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10156308 eV energy without entropy = -90.11418707 energy(sigma->0) = -90.10577108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.1784613E-02 (-0.7967845E-04) number of electron 49.9999972 magnetization augmentation part 2.0473299 magnetization Broyden mixing: rms(total) = 0.33508E-02 rms(broyden)= 0.33468E-02 rms(prec ) = 0.46472E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8352 5.9911 2.8288 2.3489 1.7987 1.0864 1.0864 1.1420 1.1420 0.9364 0.9131 0.9131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.85922586 -Hartree energ DENC = -3008.64595220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.61696372 PAW double counting = 5698.41820958 -5636.96127777 entropy T*S EENTRO = 0.01269283 eigenvalues EBANDS = -562.03836091 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10334769 eV energy without entropy = -90.11604053 energy(sigma->0) = -90.10757864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) :-0.8337779E-03 (-0.1521698E-04) number of electron 49.9999972 magnetization augmentation part 2.0473988 magnetization Broyden mixing: rms(total) = 0.17460E-02 rms(broyden)= 0.17456E-02 rms(prec ) = 0.23225E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9435 6.5951 3.4597 2.5299 2.1702 1.1128 1.1128 1.4075 1.1521 1.1521 0.8992 0.8992 0.8310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.85922586 -Hartree energ DENC = -3008.66833147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.61624770 PAW double counting = 5701.22534056 -5639.76914385 entropy T*S EENTRO = 0.01265112 eigenvalues EBANDS = -562.01532258 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10418147 eV energy without entropy = -90.11683259 energy(sigma->0) = -90.10839851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.4652059E-03 (-0.9105672E-05) number of electron 49.9999972 magnetization augmentation part 2.0472571 magnetization Broyden mixing: rms(total) = 0.10093E-02 rms(broyden)= 0.10085E-02 rms(prec ) = 0.13018E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9691 7.1341 3.7368 2.4780 2.4780 1.7081 1.0907 1.0907 1.1207 1.1207 0.9407 0.9407 0.8800 0.8800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.85922586 -Hartree energ DENC = -3008.66143352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.61469954 PAW double counting = 5702.26696349 -5640.81113120 entropy T*S EENTRO = 0.01264596 eigenvalues EBANDS = -562.02076799 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10464668 eV energy without entropy = -90.11729264 energy(sigma->0) = -90.10886200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 485 total energy-change (2. order) :-0.1465725E-03 (-0.1615236E-05) number of electron 49.9999972 magnetization augmentation part 2.0470507 magnetization Broyden mixing: rms(total) = 0.37815E-03 rms(broyden)= 0.37787E-03 rms(prec ) = 0.54714E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0388 7.5901 4.2946 2.6555 2.1942 2.1942 1.1097 1.1097 1.4629 1.1404 1.1404 0.9774 0.9774 0.8484 0.8484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.85922586 -Hartree energ DENC = -3008.66986659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.61565730 PAW double counting = 5703.55066599 -5642.09518041 entropy T*S EENTRO = 0.01265122 eigenvalues EBANDS = -562.01309781 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10479325 eV energy without entropy = -90.11744447 energy(sigma->0) = -90.10901032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 442 total energy-change (2. order) :-0.7595023E-04 (-0.1195228E-05) number of electron 49.9999972 magnetization augmentation part 2.0469526 magnetization Broyden mixing: rms(total) = 0.36779E-03 rms(broyden)= 0.36762E-03 rms(prec ) = 0.45575E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0330 7.6807 4.5880 2.6474 2.3072 2.3072 1.8868 1.1021 1.1021 1.1285 1.1285 1.0069 1.0069 0.8736 0.8736 0.8559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.85922586 -Hartree energ DENC = -3008.67271743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.61612676 PAW double counting = 5703.76130414 -5642.30575847 entropy T*S EENTRO = 0.01265644 eigenvalues EBANDS = -562.01085769 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10486920 eV energy without entropy = -90.11752564 energy(sigma->0) = -90.10908801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 458 total energy-change (2. order) :-0.2640196E-04 (-0.5725179E-06) number of electron 49.9999972 magnetization augmentation part 2.0470308 magnetization Broyden mixing: rms(total) = 0.29142E-03 rms(broyden)= 0.29131E-03 rms(prec ) = 0.36487E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9984 7.6915 4.7862 2.7085 2.7085 2.1274 1.7544 1.1123 1.1123 1.1637 1.1637 1.0695 1.0695 0.9457 0.9457 0.8080 0.8080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.85922586 -Hartree energ DENC = -3008.65515436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.61514649 PAW double counting = 5702.90272823 -5641.44683821 entropy T*S EENTRO = 0.01265896 eigenvalues EBANDS = -562.02781377 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10489560 eV energy without entropy = -90.11755456 energy(sigma->0) = -90.10911526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.4903583E-05 (-0.1414377E-06) number of electron 49.9999972 magnetization augmentation part 2.0470308 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.85922586 -Hartree energ DENC = -3008.65195789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.61500709 PAW double counting = 5702.83650510 -5641.38057062 entropy T*S EENTRO = 0.01265587 eigenvalues EBANDS = -562.03091710 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10490051 eV energy without entropy = -90.11755637 energy(sigma->0) = -90.10911913 -------------------------------------------------------------------------------------------------------- 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 -79.5885 2 -79.4457 3 -79.7947 4 -79.8808 5 -93.1150 6 -93.0030 7 -93.1472 8 -92.5655 9 -39.6951 10 -39.6578 11 -39.4922 12 -39.4974 13 -39.8120 14 -39.7406 15 -39.5588 16 -39.1228 17 -39.3923 18 -44.1625 E-fermi : -5.5902 XC(G=0): -2.6224 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4318 2.00000 2 -23.9949 2.00000 3 -23.6595 2.00000 4 -23.2460 2.00000 5 -14.1003 2.00000 6 -13.3265 2.00000 7 -12.6751 2.00000 8 -11.5331 2.00000 9 -10.4551 2.00000 10 -10.0823 2.00000 11 -9.4154 2.00000 12 -9.2819 2.00000 13 -8.9475 2.00000 14 -8.8833 2.00000 15 -8.3032 2.00000 16 -8.1240 2.00000 17 -7.9485 2.00000 18 -7.3458 2.00000 19 -7.2707 2.00000 20 -6.9468 2.00000 21 -6.7537 2.00000 22 -6.2788 2.00001 23 -6.1565 2.00047 24 -6.0870 2.00249 25 -5.7572 1.99688 26 -0.0637 0.00000 27 0.2740 0.00000 28 0.4327 0.00000 29 0.6513 0.00000 30 0.8466 0.00000 31 1.2370 0.00000 32 1.3294 0.00000 33 1.5105 0.00000 34 1.6140 0.00000 35 1.7289 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.4323 2.00000 2 -23.9955 2.00000 3 -23.6599 2.00000 4 -23.2465 2.00000 5 -14.1005 2.00000 6 -13.3269 2.00000 7 -12.6754 2.00000 8 -11.5338 2.00000 9 -10.4538 2.00000 10 -10.0835 2.00000 11 -9.4173 2.00000 12 -9.2821 2.00000 13 -8.9476 2.00000 14 -8.8828 2.00000 15 -8.3036 2.00000 16 -8.1248 2.00000 17 -7.9494 2.00000 18 -7.3463 2.00000 19 -7.2713 2.00000 20 -6.9492 2.00000 21 -6.7546 2.00000 22 -6.2807 2.00001 23 -6.1562 2.00047 24 -6.0863 2.00253 25 -5.7601 2.00315 26 0.1025 0.00000 27 0.2932 0.00000 28 0.4463 0.00000 29 0.6411 0.00000 30 0.7564 0.00000 31 0.9718 0.00000 32 1.2981 0.00000 33 1.4110 0.00000 34 1.6037 0.00000 35 1.6858 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.4322 2.00000 2 -23.9954 2.00000 3 -23.6599 2.00000 4 -23.2466 2.00000 5 -14.0998 2.00000 6 -13.3267 2.00000 7 -12.6775 2.00000 8 -11.5338 2.00000 9 -10.4496 2.00000 10 -10.0833 2.00000 11 -9.4158 2.00000 12 -9.2924 2.00000 13 -8.9444 2.00000 14 -8.8827 2.00000 15 -8.3035 2.00000 16 -8.1265 2.00000 17 -7.9504 2.00000 18 -7.3467 2.00000 19 -7.2679 2.00000 20 -6.9476 2.00000 21 -6.7505 2.00000 22 -6.2723 2.00002 23 -6.1598 2.00043 24 -6.0960 2.00203 25 -5.7544 1.99028 26 -0.0368 0.00000 27 0.3199 0.00000 28 0.3914 0.00000 29 0.6968 0.00000 30 0.9463 0.00000 31 1.0573 0.00000 32 1.1981 0.00000 33 1.5237 0.00000 34 1.5913 0.00000 35 1.7097 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.4324 2.00000 2 -23.9953 2.00000 3 -23.6599 2.00000 4 -23.2466 2.00000 5 -14.1005 2.00000 6 -13.3267 2.00000 7 -12.6755 2.00000 8 -11.5339 2.00000 9 -10.4548 2.00000 10 -10.0829 2.00000 11 -9.4161 2.00000 12 -9.2821 2.00000 13 -8.9480 2.00000 14 -8.8843 2.00000 15 -8.3027 2.00000 16 -8.1255 2.00000 17 -7.9493 2.00000 18 -7.3462 2.00000 19 -7.2722 2.00000 20 -6.9477 2.00000 21 -6.7533 2.00000 22 -6.2797 2.00001 23 -6.1566 2.00046 24 -6.0882 2.00242 25 -5.7587 2.00013 26 0.0168 0.00000 27 0.2728 0.00000 28 0.4445 0.00000 29 0.6438 0.00000 30 0.7880 0.00000 31 1.1962 0.00000 32 1.2685 0.00000 33 1.4824 0.00000 34 1.5425 0.00000 35 1.7421 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.4322 2.00000 2 -23.9955 2.00000 3 -23.6599 2.00000 4 -23.2464 2.00000 5 -14.0998 2.00000 6 -13.3267 2.00000 7 -12.6775 2.00000 8 -11.5339 2.00000 9 -10.4480 2.00000 10 -10.0840 2.00000 11 -9.4171 2.00000 12 -9.2922 2.00000 13 -8.9438 2.00000 14 -8.8818 2.00000 15 -8.3032 2.00000 16 -8.1268 2.00000 17 -7.9509 2.00000 18 -7.3464 2.00000 19 -7.2675 2.00000 20 -6.9495 2.00000 21 -6.7505 2.00000 22 -6.2738 2.00001 23 -6.1590 2.00044 24 -6.0941 2.00212 25 -5.7566 1.99549 26 0.1002 0.00000 27 0.3223 0.00000 28 0.4915 0.00000 29 0.6117 0.00000 30 0.8141 0.00000 31 1.1018 0.00000 32 1.1786 0.00000 33 1.3881 0.00000 34 1.4913 0.00000 35 1.6147 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.4322 2.00000 2 -23.9954 2.00000 3 -23.6600 2.00000 4 -23.2465 2.00000 5 -14.0998 2.00000 6 -13.3267 2.00000 7 -12.6776 2.00000 8 -11.5337 2.00000 9 -10.4492 2.00000 10 -10.0832 2.00000 11 -9.4159 2.00000 12 -9.2920 2.00000 13 -8.9443 2.00000 14 -8.8833 2.00000 15 -8.3024 2.00000 16 -8.1275 2.00000 17 -7.9506 2.00000 18 -7.3462 2.00000 19 -7.2682 2.00000 20 -6.9480 2.00000 21 -6.7494 2.00000 22 -6.2728 2.00002 23 -6.1591 2.00043 24 -6.0966 2.00201 25 -5.7550 1.99190 26 -0.0036 0.00000 27 0.2817 0.00000 28 0.4968 0.00000 29 0.7137 0.00000 30 0.9126 0.00000 31 1.0757 0.00000 32 1.2675 0.00000 33 1.4398 0.00000 34 1.5163 0.00000 35 1.5458 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.4323 2.00000 2 -23.9952 2.00000 3 -23.6600 2.00000 4 -23.2466 2.00000 5 -14.1005 2.00000 6 -13.3268 2.00000 7 -12.6755 2.00000 8 -11.5340 2.00000 9 -10.4533 2.00000 10 -10.0836 2.00000 11 -9.4174 2.00000 12 -9.2818 2.00000 13 -8.9476 2.00000 14 -8.8834 2.00000 15 -8.3026 2.00000 16 -8.1260 2.00000 17 -7.9496 2.00000 18 -7.3460 2.00000 19 -7.2718 2.00000 20 -6.9491 2.00000 21 -6.7532 2.00000 22 -6.2808 2.00001 23 -6.1551 2.00048 24 -6.0869 2.00249 25 -5.7608 2.00461 26 0.1240 0.00000 27 0.3128 0.00000 28 0.5012 0.00000 29 0.6534 0.00000 30 0.8154 0.00000 31 0.9994 0.00000 32 1.2371 0.00000 33 1.3961 0.00000 34 1.5471 0.00000 35 1.6096 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.4318 2.00000 2 -23.9950 2.00000 3 -23.6595 2.00000 4 -23.2461 2.00000 5 -14.0996 2.00000 6 -13.3264 2.00000 7 -12.6773 2.00000 8 -11.5335 2.00000 9 -10.4473 2.00000 10 -10.0838 2.00000 11 -9.4170 2.00000 12 -9.2916 2.00000 13 -8.9436 2.00000 14 -8.8821 2.00000 15 -8.3019 2.00000 16 -8.1275 2.00000 17 -7.9506 2.00000 18 -7.3454 2.00000 19 -7.2673 2.00000 20 -6.9488 2.00000 21 -6.7489 2.00000 22 -6.2734 2.00002 23 -6.1576 2.00045 24 -6.0945 2.00211 25 -5.7567 1.99563 26 0.1135 0.00000 27 0.3006 0.00000 28 0.5368 0.00000 29 0.6375 0.00000 30 0.9234 0.00000 31 1.1603 0.00000 32 1.2488 0.00000 33 1.3588 0.00000 34 1.4162 0.00000 35 1.6592 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.663 -16.740 -0.044 -0.019 0.012 0.056 0.024 -0.015 -16.740 20.540 0.056 0.024 -0.015 -0.071 -0.031 0.019 -0.044 0.056 -10.239 0.019 -0.045 12.645 -0.025 0.061 -0.019 0.024 0.019 -10.232 0.061 -0.025 12.636 -0.082 0.012 -0.015 -0.045 0.061 -10.314 0.061 -0.082 12.747 0.056 -0.071 12.645 -0.025 0.061 -15.536 0.034 -0.081 0.024 -0.031 -0.025 12.636 -0.082 0.034 -15.524 0.110 -0.015 0.019 0.061 -0.082 12.747 -0.081 0.110 -15.672 total augmentation occupancy for first ion, spin component: 1 3.010 0.572 0.153 0.067 -0.042 0.062 0.027 -0.017 0.572 0.140 0.144 0.061 -0.038 0.028 0.012 -0.007 0.153 0.144 2.286 -0.039 0.087 0.294 -0.027 0.062 0.067 0.061 -0.039 2.294 -0.120 -0.026 0.288 -0.084 -0.042 -0.038 0.087 -0.120 2.440 0.062 -0.084 0.398 0.062 0.028 0.294 -0.026 0.062 0.043 -0.008 0.018 0.027 0.012 -0.027 0.288 -0.084 -0.008 0.042 -0.023 -0.017 -0.007 0.062 -0.084 0.398 0.018 -0.023 0.073 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald -30.32065 1206.07214 -137.89442 -40.20304 -129.00226 -678.35583 Hartree 734.23140 1592.41653 682.01502 -18.27689 -69.53954 -492.46200 E(xc) -204.38782 -203.55127 -204.51863 -0.06851 -0.24975 -0.46010 Local -1289.06207 -3343.56533 -1139.22904 50.04691 188.25983 1160.95828 n-local 15.02877 17.05340 15.88759 -1.32769 0.00319 1.45437 augment 7.75742 6.02596 8.13006 0.70325 0.58462 0.14068 Kinetic 757.30209 714.27734 766.19801 9.48639 9.83576 7.26029 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.9178085 -3.7381738 -1.8783567 0.3604198 -0.1081360 -1.4642961 in kB -3.0726693 -5.9892173 -3.0094606 0.5774564 -0.1732530 -2.3460620 external PRESSURE = -4.0237824 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.527E+02 0.191E+03 0.648E+02 0.576E+02 -.209E+03 -.726E+02 -.484E+01 0.182E+02 0.771E+01 0.292E-03 -.594E-03 -.228E-03 -.507E+02 -.372E+02 0.134E+03 0.374E+02 0.344E+02 -.141E+03 0.132E+02 0.277E+01 0.637E+01 0.852E-03 0.424E-03 0.232E-03 0.599E+02 0.753E+02 -.176E+03 -.533E+02 -.822E+02 0.193E+03 -.659E+01 0.688E+01 -.162E+02 -.127E-03 -.197E-03 0.826E-04 0.340E+02 -.137E+03 -.668E+01 -.249E+01 0.125E+03 -.243E+01 -.317E+02 0.127E+02 0.934E+01 0.274E-03 0.571E-03 0.608E-04 0.112E+03 0.147E+03 -.523E+01 -.114E+03 -.150E+03 0.460E+01 0.220E+01 0.230E+01 0.567E+00 0.248E-04 -.183E-03 -.645E-04 -.169E+03 0.618E+02 0.439E+02 0.173E+03 -.624E+02 -.442E+02 -.376E+01 0.554E+00 0.317E+00 0.403E-03 -.104E-02 0.160E-03 0.103E+03 -.677E+02 -.144E+03 -.105E+03 0.700E+02 0.146E+03 0.199E+01 -.216E+01 -.196E+01 -.110E-03 0.115E-03 0.807E-04 -.540E+02 -.147E+03 0.582E+02 0.569E+02 0.152E+03 -.600E+02 -.249E+01 -.478E+01 0.176E+01 0.619E-04 0.114E-02 -.668E-05 0.849E+01 0.436E+02 -.254E+02 -.841E+01 -.464E+02 0.272E+02 -.794E-01 0.271E+01 -.171E+01 -.277E-04 -.630E-04 -.298E-04 0.452E+02 0.161E+02 0.273E+02 -.477E+02 -.161E+02 -.293E+02 0.249E+01 -.516E-01 0.195E+01 -.227E-04 -.366E-04 -.339E-05 -.310E+02 0.225E+02 0.400E+02 0.323E+02 -.238E+02 -.426E+02 -.126E+01 0.128E+01 0.261E+01 0.485E-04 -.838E-04 0.626E-05 -.464E+02 0.433E+01 -.272E+02 0.485E+02 -.405E+01 0.294E+02 -.208E+01 -.253E+00 -.229E+01 0.567E-04 -.426E-04 -.203E-04 0.510E+02 -.109E+02 -.131E+02 -.543E+02 0.112E+02 0.131E+02 0.314E+01 -.355E+00 0.104E+00 -.303E-04 0.121E-04 0.329E-04 -.818E+01 -.196E+02 -.488E+02 0.955E+01 0.205E+02 0.517E+02 -.142E+01 -.104E+01 -.273E+01 -.313E-04 0.453E-04 0.295E-04 0.201E+02 -.376E+02 0.216E+02 -.226E+02 0.392E+02 -.219E+02 0.241E+01 -.177E+01 0.173E+00 0.492E-04 0.698E-04 0.194E-04 -.212E+02 -.211E+02 0.387E+02 0.227E+02 0.217E+02 -.413E+02 -.124E+01 -.641E+00 0.270E+01 0.544E-05 0.880E-04 0.168E-04 -.335E+02 -.283E+02 -.221E+02 0.351E+02 0.293E+02 0.242E+02 -.162E+01 -.101E+01 -.236E+01 -.564E-04 0.590E-04 -.596E-04 0.611E+02 -.845E+02 0.312E+02 -.653E+02 0.907E+02 -.342E+02 0.423E+01 -.636E+01 0.311E+01 0.318E-04 0.485E-04 0.223E-04 ----------------------------------------------------------------------------------------------- 0.274E+02 -.289E+02 -.946E+01 0.142E-13 -.284E-13 -.213E-13 -.274E+02 0.289E+02 0.948E+01 0.169E-02 0.338E-03 0.331E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.66399 2.36899 4.89752 0.074362 0.089366 -0.094923 5.22699 4.87660 4.05331 -0.086971 -0.023607 -0.108960 3.18300 3.55308 6.80367 -0.006209 0.047091 0.105973 3.39531 6.02907 5.76528 -0.209593 0.065554 0.234758 3.27740 2.28423 5.76348 0.029849 -0.024518 -0.061066 5.84958 3.40694 4.41001 -0.017480 -0.010625 -0.029277 2.77657 5.12224 7.01214 -0.038574 0.119336 -0.056627 5.30612 6.52641 4.01496 0.406769 0.168052 -0.108907 3.30766 1.03040 6.55516 0.001088 -0.020913 0.055565 2.10411 2.31167 4.84893 -0.016815 0.007142 -0.054672 6.44840 2.80665 3.18461 -0.004004 0.039321 0.053429 6.85277 3.53432 5.51392 -0.058420 0.024452 -0.081192 1.30168 5.29350 6.97334 -0.141223 -0.029802 0.149987 3.40838 5.58619 8.26646 -0.042821 -0.069936 0.183128 4.06497 7.35558 3.95877 -0.085379 -0.189708 -0.165576 5.94029 6.84272 2.69614 0.217332 0.016865 0.090605 6.12061 7.02350 5.17464 -0.037821 -0.044214 -0.195218 2.87302 6.77307 5.41825 0.015910 -0.163855 0.082972 ----------------------------------------------------------------------------------- total drift: -0.006821 0.001210 0.012530 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.1049005062 eV energy without entropy= -90.1175563737 energy(sigma->0) = -90.10911913 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.237 2.973 0.005 4.215 2 1.231 2.980 0.005 4.215 3 1.235 2.979 0.005 4.219 4 1.246 2.954 0.010 4.209 5 0.672 0.961 0.309 1.942 6 0.669 0.952 0.307 1.927 7 0.676 0.967 0.302 1.945 8 0.680 0.959 0.207 1.846 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.151 0.001 0.000 0.152 13 0.153 0.001 0.000 0.153 14 0.153 0.001 0.000 0.154 15 0.153 0.001 0.000 0.154 16 0.152 0.001 0.000 0.152 17 0.150 0.001 0.000 0.150 18 0.152 0.006 0.000 0.158 -------------------------------------------------- tot 9.17 15.73 1.15 26.05 total amount of memory used by VASP MPI-rank0 218260. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1510. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 159.334 User time (sec): 158.522 System time (sec): 0.812 Elapsed time (sec): 159.497 Maximum memory used (kb): 886552. Average memory used (kb): N/A Minor page faults: 167276 Major page faults: 0 Voluntary context switches: 3193