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 03:00:50 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 0.467 0.244 0.485- 5 1.64 6 1.64 2 0.533 0.480 0.373- 6 1.64 8 1.65 3 0.325 0.368 0.679- 5 1.64 7 1.65 4 0.272 0.625 0.601- 18 0.97 7 1.64 5 0.329 0.241 0.575- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.590 0.338 0.430- 11 1.49 12 1.49 2 1.64 1 1.64 7 0.257 0.513 0.720- 14 1.49 13 1.49 4 1.64 3 1.65 8 0.542 0.645 0.370- 15 1.48 16 1.50 17 1.50 2 1.65 9 0.331 0.116 0.655- 5 1.49 10 0.211 0.246 0.483- 5 1.49 11 0.656 0.264 0.319- 6 1.49 12 0.684 0.366 0.543- 6 1.49 13 0.111 0.494 0.741- 7 1.49 14 0.328 0.557 0.844- 7 1.49 15 0.408 0.698 0.337- 8 1.48 16 0.642 0.688 0.267- 8 1.50 17 0.584 0.698 0.504- 8 1.50 18 0.341 0.694 0.605- 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) 0.466683060 0.244049830 0.485054650 0.532875140 0.480477540 0.372927410 0.324647420 0.368205530 0.678678550 0.272307530 0.624723270 0.600629580 0.329086900 0.240957010 0.574578710 0.589998320 0.337830140 0.430476890 0.257109490 0.512863770 0.720212580 0.541928480 0.644911410 0.370091910 0.331357430 0.115591180 0.655025960 0.211196310 0.245516220 0.483415130 0.655953440 0.263598210 0.319494610 0.683924280 0.366032280 0.543014020 0.110635100 0.493539620 0.740523740 0.327861710 0.556606960 0.843757070 0.407522970 0.697960460 0.336802350 0.641837170 0.687832550 0.267383540 0.584384140 0.698250750 0.503625210 0.340777200 0.693571230 0.605366160 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) 0.46668306 0.24404983 0.48505465 0.53287514 0.48047754 0.37292741 0.32464742 0.36820553 0.67867855 0.27230753 0.62472327 0.60062958 0.32908690 0.24095701 0.57457871 0.58999832 0.33783014 0.43047689 0.25710949 0.51286377 0.72021258 0.54192848 0.64491141 0.37009191 0.33135743 0.11559118 0.65502596 0.21119631 0.24551622 0.48341513 0.65595344 0.26359821 0.31949461 0.68392428 0.36603228 0.54301402 0.11063510 0.49353962 0.74052374 0.32786171 0.55660696 0.84375707 0.40752297 0.69796046 0.33680235 0.64183717 0.68783255 0.26738354 0.58438414 0.69825075 0.50362521 0.34077720 0.69357123 0.60536616 position of ions in cartesian coordinates (Angst): 4.66683060 2.44049830 4.85054650 5.32875140 4.80477540 3.72927410 3.24647420 3.68205530 6.78678550 2.72307530 6.24723270 6.00629580 3.29086900 2.40957010 5.74578710 5.89998320 3.37830140 4.30476890 2.57109490 5.12863770 7.20212580 5.41928480 6.44911410 3.70091910 3.31357430 1.15591180 6.55025960 2.11196310 2.45516220 4.83415130 6.55953440 2.63598210 3.19494610 6.83924280 3.66032280 5.43014020 1.10635100 4.93539620 7.40523740 3.27861710 5.56606960 8.43757070 4.07522970 6.97960460 3.36802350 6.41837170 6.87832550 2.67383540 5.84384140 6.98250750 5.03625210 3.40777200 6.93571230 6.05366160 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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 1337 Maximum index for augmentation-charges 4059 (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) : 0.3639926E+03 (-0.1432664E+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 = 878.16566806 -Hartree energ DENC = -2673.05679028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83918411 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00282129 eigenvalues EBANDS = -273.67743233 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.99262626 eV energy without entropy = 363.99544756 energy(sigma->0) = 363.99356669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.3618168E+03 (-0.3492194E+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 = 878.16566806 -Hartree energ DENC = -2673.05679028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83918411 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00579192 eigenvalues EBANDS = -635.50285267 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.17581913 eV energy without entropy = 2.17002721 energy(sigma->0) = 2.17388849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9780644E+02 (-0.9748666E+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 = 878.16566806 -Hartree energ DENC = -2673.05679028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83918411 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02004128 eigenvalues EBANDS = -733.32354509 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.63062393 eV energy without entropy = -95.65066521 energy(sigma->0) = -95.63730435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4563151E+01 (-0.4552527E+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 = 878.16566806 -Hartree energ DENC = -2673.05679028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83918411 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02631311 eigenvalues EBANDS = -737.89296809 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.19377510 eV energy without entropy = -100.22008821 energy(sigma->0) = -100.20254614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8886564E-01 (-0.8883062E-01) number of electron 49.9999907 magnetization augmentation part 2.6713038 magnetization Broyden mixing: rms(total) = 0.22187E+01 rms(broyden)= 0.22177E+01 rms(prec ) = 0.27295E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.16566806 -Hartree energ DENC = -2673.05679028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83918411 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02592280 eigenvalues EBANDS = -737.98144343 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.28264074 eV energy without entropy = -100.30856355 energy(sigma->0) = -100.29128168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8612139E+01 (-0.3101002E+01) number of electron 49.9999920 magnetization augmentation part 2.1091687 magnetization Broyden mixing: rms(total) = 0.11674E+01 rms(broyden)= 0.11670E+01 rms(prec ) = 0.13007E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1666 1.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.16566806 -Hartree energ DENC = -2776.05281191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.59072094 PAW double counting = 3101.30702317 -3039.71860893 entropy T*S EENTRO = 0.02199064 eigenvalues EBANDS = -631.61963530 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67050215 eV energy without entropy = -91.69249279 energy(sigma->0) = -91.67783236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8118369E+00 (-0.1838170E+00) number of electron 49.9999921 magnetization augmentation part 2.0216154 magnetization Broyden mixing: rms(total) = 0.48342E+00 rms(broyden)= 0.48335E+00 rms(prec ) = 0.59014E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2593 1.1438 1.3748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.16566806 -Hartree energ DENC = -2802.24714359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.67335265 PAW double counting = 4721.93045818 -4660.45321026 entropy T*S EENTRO = 0.02088425 eigenvalues EBANDS = -606.58382574 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.85866526 eV energy without entropy = -90.87954952 energy(sigma->0) = -90.86562668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3813895E+00 (-0.5563376E-01) number of electron 49.9999922 magnetization augmentation part 2.0451783 magnetization Broyden mixing: rms(total) = 0.16885E+00 rms(broyden)= 0.16884E+00 rms(prec ) = 0.23032E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4682 2.2054 1.0996 1.0996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.16566806 -Hartree energ DENC = -2817.13318523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.89981165 PAW double counting = 5427.02238349 -5365.54550830 entropy T*S EENTRO = 0.02010603 eigenvalues EBANDS = -592.54170265 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47727576 eV energy without entropy = -90.49738179 energy(sigma->0) = -90.48397777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8767138E-01 (-0.1382830E-01) number of electron 49.9999922 magnetization augmentation part 2.0485280 magnetization Broyden mixing: rms(total) = 0.43298E-01 rms(broyden)= 0.43274E-01 rms(prec ) = 0.86314E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5214 2.3761 1.1068 1.1068 1.4959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.16566806 -Hartree energ DENC = -2833.29438114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.93822077 PAW double counting = 5738.35229673 -5676.93181760 entropy T*S EENTRO = 0.01981917 eigenvalues EBANDS = -577.27456156 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38960438 eV energy without entropy = -90.40942355 energy(sigma->0) = -90.39621077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.5662768E-02 (-0.5028369E-02) number of electron 49.9999922 magnetization augmentation part 2.0374113 magnetization Broyden mixing: rms(total) = 0.33007E-01 rms(broyden)= 0.32993E-01 rms(prec ) = 0.55216E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5191 2.2436 2.2436 0.8945 1.1070 1.1070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.16566806 -Hartree energ DENC = -2842.24192182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31239010 PAW double counting = 5773.38513261 -5711.97935237 entropy T*S EENTRO = 0.01945628 eigenvalues EBANDS = -568.68046566 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38394161 eV energy without entropy = -90.40339789 energy(sigma->0) = -90.39042704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3298344E-02 (-0.7125205E-03) number of electron 49.9999922 magnetization augmentation part 2.0390804 magnetization Broyden mixing: rms(total) = 0.15675E-01 rms(broyden)= 0.15674E-01 rms(prec ) = 0.34525E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5390 2.6766 1.9393 1.0806 1.0806 1.2286 1.2286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.16566806 -Hartree energ DENC = -2843.06588820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26154212 PAW double counting = 5724.38034986 -5662.94407943 entropy T*S EENTRO = 0.01943184 eigenvalues EBANDS = -567.83941541 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38723996 eV energy without entropy = -90.40667180 energy(sigma->0) = -90.39371724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3458003E-02 (-0.8839392E-03) number of electron 49.9999922 magnetization augmentation part 2.0444695 magnetization Broyden mixing: rms(total) = 0.14219E-01 rms(broyden)= 0.14207E-01 rms(prec ) = 0.24771E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5213 2.6386 2.6386 0.9658 1.1369 1.1369 1.0663 1.0663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.16566806 -Hartree energ DENC = -2845.43688199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32459510 PAW double counting = 5718.54233560 -5657.08962768 entropy T*S EENTRO = 0.01930913 eigenvalues EBANDS = -565.55124736 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39069796 eV energy without entropy = -90.41000709 energy(sigma->0) = -90.39713434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.2685572E-02 (-0.2044830E-03) number of electron 49.9999922 magnetization augmentation part 2.0429601 magnetization Broyden mixing: rms(total) = 0.83585E-02 rms(broyden)= 0.83568E-02 rms(prec ) = 0.15532E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6371 3.2771 2.5761 2.0298 0.9290 1.0841 1.0841 1.0585 1.0585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.16566806 -Hartree energ DENC = -2846.37413859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31011223 PAW double counting = 5697.57942545 -5636.12413398 entropy T*S EENTRO = 0.01924966 eigenvalues EBANDS = -564.60471755 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39338353 eV energy without entropy = -90.41263320 energy(sigma->0) = -90.39980009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.2963513E-02 (-0.1393421E-03) number of electron 49.9999922 magnetization augmentation part 2.0414913 magnetization Broyden mixing: rms(total) = 0.64805E-02 rms(broyden)= 0.64777E-02 rms(prec ) = 0.10059E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6955 4.3156 2.4001 2.4001 1.1322 1.1322 1.0492 0.8975 0.9666 0.9666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.16566806 -Hartree energ DENC = -2847.85901307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34943890 PAW double counting = 5709.40903014 -5647.95459927 entropy T*S EENTRO = 0.01915338 eigenvalues EBANDS = -563.16117637 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39634704 eV energy without entropy = -90.41550042 energy(sigma->0) = -90.40273150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.2187462E-02 (-0.4084268E-04) number of electron 49.9999922 magnetization augmentation part 2.0404408 magnetization Broyden mixing: rms(total) = 0.49219E-02 rms(broyden)= 0.49207E-02 rms(prec ) = 0.72241E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7637 5.1032 2.6432 2.3768 1.4466 1.0391 1.0391 1.0654 1.0654 0.9289 0.9289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.16566806 -Hartree energ DENC = -2848.44525446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36576224 PAW double counting = 5715.04250464 -5653.59106882 entropy T*S EENTRO = 0.01913321 eigenvalues EBANDS = -562.59043056 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39853451 eV energy without entropy = -90.41766772 energy(sigma->0) = -90.40491224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1478688E-02 (-0.7688322E-04) number of electron 49.9999922 magnetization augmentation part 2.0424350 magnetization Broyden mixing: rms(total) = 0.32139E-02 rms(broyden)= 0.32094E-02 rms(prec ) = 0.45935E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8711 5.9396 2.9730 2.6419 1.7896 1.0054 1.0054 1.1371 1.1371 1.1384 0.9368 0.8782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.16566806 -Hartree energ DENC = -2848.36998090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34972688 PAW double counting = 5709.30574787 -5647.84970309 entropy T*S EENTRO = 0.01912736 eigenvalues EBANDS = -562.65575056 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40001319 eV energy without entropy = -90.41914055 energy(sigma->0) = -90.40638898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.8735809E-03 (-0.1357785E-04) number of electron 49.9999922 magnetization augmentation part 2.0425429 magnetization Broyden mixing: rms(total) = 0.26075E-02 rms(broyden)= 0.26072E-02 rms(prec ) = 0.32881E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8638 6.4821 3.0660 2.4815 2.1418 1.0150 1.0150 1.1346 1.1346 0.8986 0.9916 1.0022 1.0022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.16566806 -Hartree energ DENC = -2848.43335204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34883578 PAW double counting = 5711.13665627 -5649.68071901 entropy T*S EENTRO = 0.01912570 eigenvalues EBANDS = -562.59225272 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40088677 eV energy without entropy = -90.42001247 energy(sigma->0) = -90.40726201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2195529E-03 (-0.6862354E-05) number of electron 49.9999922 magnetization augmentation part 2.0422870 magnetization Broyden mixing: rms(total) = 0.11047E-02 rms(broyden)= 0.11038E-02 rms(prec ) = 0.14757E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8844 6.6881 3.2266 2.3621 2.3621 1.0408 1.0408 1.4347 1.2092 1.2092 1.0747 1.0747 0.8874 0.8874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.16566806 -Hartree energ DENC = -2848.39281440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34610273 PAW double counting = 5711.33956183 -5649.88355166 entropy T*S EENTRO = 0.01911800 eigenvalues EBANDS = -562.63034207 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40110633 eV energy without entropy = -90.42022433 energy(sigma->0) = -90.40747899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.1791347E-03 (-0.3942706E-05) number of electron 49.9999922 magnetization augmentation part 2.0418211 magnetization Broyden mixing: rms(total) = 0.57830E-03 rms(broyden)= 0.57725E-03 rms(prec ) = 0.78864E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9173 7.1836 3.9742 2.5775 2.3980 1.6894 1.0224 1.0224 1.1100 1.1100 1.0671 1.0671 0.9351 0.8429 0.8429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.16566806 -Hartree energ DENC = -2848.41422649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34793585 PAW double counting = 5713.11816642 -5651.66278073 entropy T*S EENTRO = 0.01909691 eigenvalues EBANDS = -562.61029668 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40128546 eV energy without entropy = -90.42038238 energy(sigma->0) = -90.40765110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.4118802E-04 (-0.3789843E-06) number of electron 49.9999922 magnetization augmentation part 2.0418265 magnetization Broyden mixing: rms(total) = 0.57759E-03 rms(broyden)= 0.57752E-03 rms(prec ) = 0.71431E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9181 7.4897 4.1052 2.6029 2.2197 2.0158 1.0918 1.0918 1.0566 1.0566 1.1470 1.1470 0.9327 0.9327 0.9412 0.9412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.16566806 -Hartree energ DENC = -2848.40947221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34760927 PAW double counting = 5713.15445018 -5651.69898233 entropy T*S EENTRO = 0.01910319 eigenvalues EBANDS = -562.61485400 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40132665 eV energy without entropy = -90.42042984 energy(sigma->0) = -90.40769438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 440 total energy-change (2. order) :-0.2986626E-04 (-0.7668643E-06) number of electron 49.9999922 magnetization augmentation part 2.0417937 magnetization Broyden mixing: rms(total) = 0.69742E-03 rms(broyden)= 0.69726E-03 rms(prec ) = 0.87236E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9063 7.6597 4.2453 2.6474 2.1318 2.1318 1.6190 1.0135 1.0135 1.0542 1.0542 0.8749 0.8749 1.0568 1.0568 1.0334 1.0334 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.16566806 -Hartree energ DENC = -2848.41542824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34830005 PAW double counting = 5712.84704203 -5651.39182993 entropy T*S EENTRO = 0.01911342 eigenvalues EBANDS = -562.60937310 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40135652 eV energy without entropy = -90.42046994 energy(sigma->0) = -90.40772766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.1992136E-04 (-0.4433349E-06) number of electron 49.9999922 magnetization augmentation part 2.0418614 magnetization Broyden mixing: rms(total) = 0.34095E-03 rms(broyden)= 0.34087E-03 rms(prec ) = 0.43474E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9299 7.7344 4.5614 2.8413 2.8413 2.2275 1.7053 0.9977 0.9977 1.0397 1.0397 1.0786 1.0786 1.0247 1.0247 0.9032 0.8565 0.8565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.16566806 -Hartree energ DENC = -2848.39839586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34737264 PAW double counting = 5711.90054307 -5650.44511691 entropy T*S EENTRO = 0.01911109 eigenvalues EBANDS = -562.62570973 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40137644 eV energy without entropy = -90.42048753 energy(sigma->0) = -90.40774680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.6648783E-05 (-0.6750645E-06) number of electron 49.9999922 magnetization augmentation part 2.0418614 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.16566806 -Hartree energ DENC = -2848.38801404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34682776 PAW double counting = 5711.57319440 -5650.11760800 entropy T*S EENTRO = 0.01910730 eigenvalues EBANDS = -562.63570975 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40138309 eV energy without entropy = -90.42049038 energy(sigma->0) = -90.40775219 -------------------------------------------------------------------------------------------------------- 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 -79.6719 2 -79.6651 3 -79.6045 4 -79.6898 5 -93.1075 6 -93.1024 7 -92.9778 8 -92.7974 9 -39.6470 10 -39.6478 11 -39.6306 12 -39.6051 13 -39.5415 14 -39.6145 15 -39.7542 16 -39.7078 17 -39.8173 18 -44.0097 E-fermi : -5.7703 XC(G=0): -2.6604 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2179 2.00000 2 -24.0145 2.00000 3 -23.6371 2.00000 4 -23.3115 2.00000 5 -14.0523 2.00000 6 -13.3902 2.00000 7 -12.6388 2.00000 8 -11.5849 2.00000 9 -10.5341 2.00000 10 -9.7714 2.00000 11 -9.4285 2.00000 12 -9.3098 2.00000 13 -8.9677 2.00000 14 -8.5849 2.00000 15 -8.4624 2.00000 16 -8.1965 2.00000 17 -7.8812 2.00000 18 -7.6211 2.00000 19 -7.1074 2.00000 20 -6.8670 2.00000 21 -6.7525 2.00000 22 -6.4993 2.00000 23 -6.4154 2.00005 24 -6.1327 2.02795 25 -5.9264 1.96991 26 -0.0269 0.00000 27 0.0665 0.00000 28 0.5475 0.00000 29 0.6235 0.00000 30 0.7111 0.00000 31 1.1398 0.00000 32 1.3938 0.00000 33 1.5171 0.00000 34 1.5740 0.00000 35 1.7282 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2185 2.00000 2 -24.0150 2.00000 3 -23.6375 2.00000 4 -23.3121 2.00000 5 -14.0525 2.00000 6 -13.3905 2.00000 7 -12.6393 2.00000 8 -11.5852 2.00000 9 -10.5335 2.00000 10 -9.7714 2.00000 11 -9.4310 2.00000 12 -9.3102 2.00000 13 -8.9676 2.00000 14 -8.5855 2.00000 15 -8.4622 2.00000 16 -8.1962 2.00000 17 -7.8821 2.00000 18 -7.6216 2.00000 19 -7.1101 2.00000 20 -6.8682 2.00000 21 -6.7536 2.00000 22 -6.4999 2.00000 23 -6.4178 2.00005 24 -6.1267 2.03026 25 -5.9322 1.98511 26 0.0738 0.00000 27 0.0888 0.00000 28 0.5378 0.00000 29 0.6632 0.00000 30 0.7596 0.00000 31 0.9062 0.00000 32 1.2852 0.00000 33 1.4369 0.00000 34 1.6577 0.00000 35 1.7374 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.2185 2.00000 2 -24.0150 2.00000 3 -23.6376 2.00000 4 -23.3121 2.00000 5 -14.0520 2.00000 6 -13.3902 2.00000 7 -12.6409 2.00000 8 -11.5856 2.00000 9 -10.5311 2.00000 10 -9.7715 2.00000 11 -9.4289 2.00000 12 -9.3134 2.00000 13 -8.9675 2.00000 14 -8.5845 2.00000 15 -8.4651 2.00000 16 -8.1984 2.00000 17 -7.8836 2.00000 18 -7.6204 2.00000 19 -7.1078 2.00000 20 -6.8669 2.00000 21 -6.7512 2.00000 22 -6.5048 2.00000 23 -6.4135 2.00005 24 -6.1331 2.02777 25 -5.9218 1.95676 26 -0.0123 0.00000 27 0.0925 0.00000 28 0.5087 0.00000 29 0.6327 0.00000 30 0.9313 0.00000 31 1.0035 0.00000 32 1.0822 0.00000 33 1.5002 0.00000 34 1.5911 0.00000 35 1.6689 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.2184 2.00000 2 -24.0150 2.00000 3 -23.6374 2.00000 4 -23.3120 2.00000 5 -14.0526 2.00000 6 -13.3903 2.00000 7 -12.6393 2.00000 8 -11.5856 2.00000 9 -10.5339 2.00000 10 -9.7721 2.00000 11 -9.4296 2.00000 12 -9.3105 2.00000 13 -8.9675 2.00000 14 -8.5848 2.00000 15 -8.4629 2.00000 16 -8.1970 2.00000 17 -7.8821 2.00000 18 -7.6220 2.00000 19 -7.1098 2.00000 20 -6.8651 2.00000 21 -6.7533 2.00000 22 -6.5001 2.00000 23 -6.4170 2.00005 24 -6.1334 2.02767 25 -5.9276 1.97308 26 0.0622 0.00000 27 0.0985 0.00000 28 0.5068 0.00000 29 0.6483 0.00000 30 0.7319 0.00000 31 1.0274 0.00000 32 1.2103 0.00000 33 1.4838 0.00000 34 1.6336 0.00000 35 1.6405 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.2184 2.00000 2 -24.0150 2.00000 3 -23.6376 2.00000 4 -23.3119 2.00000 5 -14.0520 2.00000 6 -13.3902 2.00000 7 -12.6410 2.00000 8 -11.5854 2.00000 9 -10.5303 2.00000 10 -9.7711 2.00000 11 -9.4310 2.00000 12 -9.3131 2.00000 13 -8.9669 2.00000 14 -8.5845 2.00000 15 -8.4646 2.00000 16 -8.1977 2.00000 17 -7.8839 2.00000 18 -7.6200 2.00000 19 -7.1096 2.00000 20 -6.8675 2.00000 21 -6.7511 2.00000 22 -6.5048 2.00000 23 -6.4153 2.00005 24 -6.1263 2.03040 25 -5.9268 1.97090 26 0.0519 0.00000 27 0.1179 0.00000 28 0.5659 0.00000 29 0.6887 0.00000 30 0.8188 0.00000 31 1.0191 0.00000 32 1.1698 0.00000 33 1.3070 0.00000 34 1.5103 0.00000 35 1.6141 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.2184 2.00000 2 -24.0150 2.00000 3 -23.6374 2.00000 4 -23.3121 2.00000 5 -14.0521 2.00000 6 -13.3900 2.00000 7 -12.6411 2.00000 8 -11.5857 2.00000 9 -10.5306 2.00000 10 -9.7719 2.00000 11 -9.4295 2.00000 12 -9.3135 2.00000 13 -8.9668 2.00000 14 -8.5839 2.00000 15 -8.4651 2.00000 16 -8.1984 2.00000 17 -7.8839 2.00000 18 -7.6203 2.00000 19 -7.1092 2.00000 20 -6.8646 2.00000 21 -6.7507 2.00000 22 -6.5051 2.00000 23 -6.4147 2.00005 24 -6.1333 2.02770 25 -5.9219 1.95707 26 0.0418 0.00000 27 0.1291 0.00000 28 0.5168 0.00000 29 0.6798 0.00000 30 0.8180 0.00000 31 1.0349 0.00000 32 1.1604 0.00000 33 1.3210 0.00000 34 1.5199 0.00000 35 1.6704 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.2184 2.00000 2 -24.0149 2.00000 3 -23.6374 2.00000 4 -23.3122 2.00000 5 -14.0526 2.00000 6 -13.3903 2.00000 7 -12.6394 2.00000 8 -11.5854 2.00000 9 -10.5331 2.00000 10 -9.7717 2.00000 11 -9.4315 2.00000 12 -9.3103 2.00000 13 -8.9669 2.00000 14 -8.5846 2.00000 15 -8.4622 2.00000 16 -8.1964 2.00000 17 -7.8825 2.00000 18 -7.6220 2.00000 19 -7.1118 2.00000 20 -6.8658 2.00000 21 -6.7533 2.00000 22 -6.5004 2.00000 23 -6.4186 2.00005 24 -6.1267 2.03027 25 -5.9322 1.98492 26 0.0834 0.00000 27 0.1651 0.00000 28 0.5880 0.00000 29 0.6571 0.00000 30 0.7981 0.00000 31 0.9708 0.00000 32 1.2418 0.00000 33 1.3151 0.00000 34 1.4510 0.00000 35 1.6499 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.2181 2.00000 2 -24.0146 2.00000 3 -23.6371 2.00000 4 -23.3117 2.00000 5 -14.0519 2.00000 6 -13.3899 2.00000 7 -12.6409 2.00000 8 -11.5852 2.00000 9 -10.5296 2.00000 10 -9.7712 2.00000 11 -9.4311 2.00000 12 -9.3130 2.00000 13 -8.9658 2.00000 14 -8.5834 2.00000 15 -8.4641 2.00000 16 -8.1974 2.00000 17 -7.8839 2.00000 18 -7.6196 2.00000 19 -7.1106 2.00000 20 -6.8647 2.00000 21 -6.7501 2.00000 22 -6.5051 2.00000 23 -6.4157 2.00005 24 -6.1258 2.03060 25 -5.9262 1.96923 26 0.1061 0.00000 27 0.1433 0.00000 28 0.5576 0.00000 29 0.6511 0.00000 30 0.9168 0.00000 31 1.1031 0.00000 32 1.1558 0.00000 33 1.3053 0.00000 34 1.4517 0.00000 35 1.5981 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 13.677 -16.758 -0.043 -0.017 0.007 0.054 0.021 -0.009 -16.758 20.563 0.055 0.021 -0.009 -0.069 -0.027 0.011 -0.043 0.055 -10.248 0.018 -0.041 12.659 -0.025 0.054 -0.017 0.021 0.018 -10.253 0.065 -0.025 12.665 -0.087 0.007 -0.009 -0.041 0.065 -10.334 0.054 -0.087 12.774 0.054 -0.069 12.659 -0.025 0.054 -15.557 0.033 -0.073 0.021 -0.027 -0.025 12.665 -0.087 0.033 -15.565 0.117 -0.009 0.011 0.054 -0.087 12.774 -0.073 0.117 -15.710 total augmentation occupancy for first ion, spin component: 1 3.012 0.574 0.150 0.057 -0.024 0.061 0.023 -0.010 0.574 0.140 0.140 0.054 -0.023 0.027 0.011 -0.004 0.150 0.140 2.277 -0.036 0.081 0.285 -0.025 0.056 0.057 0.054 -0.036 2.298 -0.130 -0.025 0.293 -0.089 -0.024 -0.023 0.081 -0.130 2.445 0.056 -0.089 0.401 0.061 0.027 0.285 -0.025 0.056 0.040 -0.007 0.016 0.023 0.011 -0.025 0.293 -0.089 -0.007 0.043 -0.025 -0.010 -0.004 0.056 -0.089 0.401 0.016 -0.025 0.074 ------------------------ 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 -31.07416 996.81333 -87.57560 -29.59222 -103.97377 -592.51173 Hartree 724.80286 1406.26194 717.34772 -50.51418 -62.57214 -431.65733 E(xc) -204.20530 -203.36692 -204.36940 0.15041 -0.07131 -0.27690 Local -1276.12148 -2951.54417 -1224.68688 91.37515 162.95664 1013.80774 n-local 17.01925 16.55283 15.83499 0.38883 -0.50184 -0.29200 augment 7.37328 6.19829 8.21463 -0.75756 0.19006 0.34890 Kinetic 751.32732 718.26778 764.72041 -11.13437 3.64370 10.56058 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.3451726 -3.2838637 -2.9810871 -0.0839484 -0.3286451 -0.0207345 in kB -5.3595597 -5.2613320 -4.7762302 -0.1345001 -0.5265478 -0.0332204 external PRESSURE = -5.1323740 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 ----------------------------------------------------------------------------------------------- -.421E+02 0.179E+03 0.539E+02 0.450E+02 -.197E+03 -.608E+02 -.286E+01 0.177E+02 0.678E+01 -.153E-03 -.131E-03 0.408E-03 -.285E+02 -.402E+02 0.130E+03 0.154E+02 0.357E+02 -.141E+03 0.132E+02 0.453E+01 0.110E+02 0.934E-03 0.313E-03 0.277E-03 0.170E+02 0.586E+02 -.150E+03 -.481E+01 -.615E+02 0.163E+03 -.122E+02 0.297E+01 -.128E+02 -.362E-03 -.328E-03 0.305E-04 0.104E+03 -.142E+03 0.481E+02 -.130E+03 0.137E+03 -.738E+02 0.261E+02 0.602E+01 0.256E+02 -.536E-03 0.428E-03 0.216E-03 0.107E+03 0.138E+03 -.458E+01 -.110E+03 -.141E+03 0.441E+01 0.268E+01 0.227E+01 0.289E+00 -.751E-03 -.564E-03 0.311E-03 -.162E+03 0.606E+02 0.305E+02 0.165E+03 -.611E+02 -.302E+02 -.374E+01 0.537E+00 -.282E+00 0.116E-02 -.855E-03 0.348E-03 0.867E+02 -.416E+02 -.144E+03 -.882E+02 0.434E+02 0.147E+03 0.141E+01 -.206E+01 -.257E+01 -.312E-03 0.818E-03 -.160E-03 -.403E+02 -.144E+03 0.472E+02 0.402E+02 0.147E+03 -.475E+02 0.187E+00 -.334E+01 0.253E+00 0.858E-04 0.158E-02 -.936E-06 0.805E+01 0.435E+02 -.252E+02 -.800E+01 -.461E+02 0.269E+02 -.519E-01 0.265E+01 -.172E+01 -.751E-04 -.586E-04 0.201E-04 0.444E+02 0.151E+02 0.270E+02 -.468E+02 -.150E+02 -.290E+02 0.249E+01 -.940E-01 0.193E+01 -.331E-04 -.531E-04 0.886E-04 -.316E+02 0.264E+02 0.352E+02 0.330E+02 -.279E+02 -.375E+02 -.141E+01 0.159E+01 0.237E+01 0.769E-04 -.721E-04 -.109E-04 -.438E+02 0.980E-01 -.286E+02 0.458E+02 0.458E+00 0.310E+02 -.197E+01 -.585E+00 -.237E+01 0.815E-04 -.262E-04 0.365E-04 0.484E+02 0.398E+00 -.194E+02 -.514E+02 -.795E+00 0.198E+02 0.311E+01 0.391E+00 -.433E+00 -.583E-05 0.279E-04 0.115E-04 -.107E+02 -.171E+02 -.461E+02 0.122E+02 0.181E+02 0.488E+02 -.150E+01 -.895E+00 -.262E+01 -.332E-04 0.568E-04 0.187E-04 0.263E+02 -.277E+02 0.228E+02 -.293E+02 0.289E+02 -.235E+02 0.290E+01 -.111E+01 0.714E+00 0.451E-04 0.845E-04 0.186E-04 -.280E+02 -.220E+02 0.295E+02 0.300E+02 0.229E+02 -.316E+02 -.206E+01 -.883E+00 0.213E+01 -.217E-04 0.785E-04 0.752E-05 -.229E+02 -.286E+02 -.245E+02 0.238E+02 0.296E+02 0.271E+02 -.905E+00 -.108E+01 -.267E+01 -.199E-04 0.798E-04 -.114E-04 -.526E+02 -.816E+02 -.761E+01 0.583E+02 0.874E+02 0.784E+01 -.571E+01 -.596E+01 -.194E+00 -.377E-03 -.266E-03 0.131E-04 ----------------------------------------------------------------------------------------------- -.197E+02 -.227E+02 -.255E+02 0.711E-13 -.284E-13 0.799E-14 0.197E+02 0.227E+02 0.255E+02 -.297E-03 0.111E-02 0.162E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.66683 2.44050 4.85055 0.016267 0.037737 -0.052240 5.32875 4.80478 3.72927 0.036712 -0.036383 -0.011946 3.24647 3.68206 6.78679 -0.048114 0.017782 -0.066355 2.72308 6.24723 6.00630 0.052937 0.308743 -0.170728 3.29087 2.40957 5.74579 0.005100 0.064695 0.123191 5.89998 3.37830 4.30477 0.017909 0.000238 0.015071 2.57109 5.12864 7.20213 -0.039240 -0.275009 0.206578 5.41928 6.44911 3.70092 0.108089 -0.068886 -0.068412 3.31357 1.15591 6.55026 -0.004807 0.029811 -0.034142 2.11196 2.45516 4.83415 0.022785 -0.003500 -0.003656 6.55953 2.63598 3.19495 -0.038183 0.026505 0.054388 6.83924 3.66032 5.43014 0.001383 -0.030071 -0.018685 1.10635 4.93540 7.40524 0.092943 -0.006355 -0.019903 3.27862 5.56607 8.43757 -0.029704 0.041309 0.004311 4.07523 6.97960 3.36802 -0.069255 0.075922 -0.047903 6.41837 6.87833 2.67384 -0.048217 0.004654 0.054594 5.84384 6.98251 5.03625 -0.021340 -0.024867 0.000341 3.40777 6.93571 6.05366 -0.055265 -0.162326 0.035498 ----------------------------------------------------------------------------------- total drift: 0.008578 0.012893 0.002190 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4013830870 eV energy without entropy= -90.4204903825 energy(sigma->0) = -90.40775219 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.974 0.005 4.215 2 1.233 2.976 0.005 4.214 3 1.236 2.972 0.005 4.212 4 1.243 2.952 0.010 4.205 5 0.671 0.955 0.306 1.931 6 0.670 0.956 0.307 1.933 7 0.673 0.961 0.302 1.937 8 0.687 0.978 0.204 1.869 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 0.153 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.152 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.152 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.16 15.73 1.14 26.04 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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): 161.370 User time (sec): 160.426 System time (sec): 0.944 Elapsed time (sec): 161.601 Maximum memory used (kb): 888892. Average memory used (kb): N/A Minor page faults: 141255 Major page faults: 0 Voluntary context switches: 3275