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 02:52:24 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 0.472 0.215 0.494- 6 1.64 5 1.64 2 0.564 0.453 0.400- 8 1.64 6 1.65 3 0.326 0.352 0.678- 7 1.65 5 1.65 4 0.372 0.581 0.541- 8 1.64 7 1.64 5 0.335 0.216 0.584- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.604 0.299 0.444- 11 1.48 12 1.49 1 1.64 2 1.65 7 0.298 0.514 0.672- 14 1.49 13 1.49 4 1.64 3 1.65 8 0.509 0.598 0.452- 16 1.48 17 1.49 4 1.64 2 1.64 9 0.338 0.099 0.675- 5 1.48 10 0.218 0.211 0.492- 5 1.49 11 0.659 0.230 0.325- 6 1.48 12 0.703 0.306 0.556- 6 1.49 13 0.152 0.540 0.657- 7 1.49 14 0.353 0.572 0.797- 7 1.49 15 0.322 0.890 0.419- 18 0.74 16 0.474 0.677 0.331- 8 1.48 17 0.613 0.665 0.536- 8 1.49 18 0.299 0.854 0.479- 15 0.74 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.472183680 0.215308590 0.494328880 0.564121550 0.452608510 0.400113250 0.326127390 0.351609230 0.677612810 0.371896850 0.581166340 0.541142340 0.334500640 0.216040850 0.584291410 0.604076210 0.299219610 0.444353790 0.298035660 0.513815060 0.671522800 0.508635190 0.598397680 0.451775020 0.337814520 0.098886350 0.675129490 0.217748480 0.211410460 0.491770840 0.659119470 0.230063970 0.325422680 0.702719050 0.306023110 0.555767180 0.152414970 0.539849410 0.656686880 0.353167430 0.572352130 0.796533360 0.321521420 0.889877660 0.418646710 0.474055000 0.677457900 0.331366170 0.612872890 0.664767040 0.535535560 0.299075720 0.853664060 0.479058750 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) 0.47218368 0.21530859 0.49432888 0.56412155 0.45260851 0.40011325 0.32612739 0.35160923 0.67761281 0.37189685 0.58116634 0.54114234 0.33450064 0.21604085 0.58429141 0.60407621 0.29921961 0.44435379 0.29803566 0.51381506 0.67152280 0.50863519 0.59839768 0.45177502 0.33781452 0.09888635 0.67512949 0.21774848 0.21141046 0.49177084 0.65911947 0.23006397 0.32542268 0.70271905 0.30602311 0.55576718 0.15241497 0.53984941 0.65668688 0.35316743 0.57235213 0.79653336 0.32152142 0.88987766 0.41864671 0.47405500 0.67745790 0.33136617 0.61287289 0.66476704 0.53553556 0.29907572 0.85366406 0.47905875 position of ions in cartesian coordinates (Angst): 4.72183680 2.15308590 4.94328880 5.64121550 4.52608510 4.00113250 3.26127390 3.51609230 6.77612810 3.71896850 5.81166340 5.41142340 3.34500640 2.16040850 5.84291410 6.04076210 2.99219610 4.44353790 2.98035660 5.13815060 6.71522800 5.08635190 5.98397680 4.51775020 3.37814520 0.98886350 6.75129490 2.17748480 2.11410460 4.91770840 6.59119470 2.30063970 3.25422680 7.02719050 3.06023110 5.55767180 1.52414970 5.39849410 6.56686880 3.53167430 5.72352130 7.96533360 3.21521420 8.89877660 4.18646710 4.74055000 6.77457900 3.31366170 6.12872890 6.64767040 5.35535560 2.99075720 8.53664060 4.79058750 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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 1342 Maximum index for augmentation-charges 4062 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3744962E+03 (-0.1428287E+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 = 1073.12574785 -Hartree energ DENC = -2864.34408660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07934958 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01980088 eigenvalues EBANDS = -267.10941143 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.49621826 eV energy without entropy = 374.47641738 energy(sigma->0) = 374.48961797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3720783E+03 (-0.3598382E+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 = 1073.12574785 -Hartree energ DENC = -2864.34408660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07934958 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00393868 eigenvalues EBANDS = -639.17184715 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.41792035 eV energy without entropy = 2.41398167 energy(sigma->0) = 2.41660745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9934838E+02 (-0.9901272E+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 = 1073.12574785 -Hartree energ DENC = -2864.34408660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07934958 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01446764 eigenvalues EBANDS = -738.53075451 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.93045805 eV energy without entropy = -96.94492569 energy(sigma->0) = -96.93528060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4342426E+01 (-0.4333303E+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 = 1073.12574785 -Hartree energ DENC = -2864.34408660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07934958 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01840386 eigenvalues EBANDS = -742.87711705 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.27288437 eV energy without entropy = -101.29128823 energy(sigma->0) = -101.27901899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8443718E-01 (-0.8439656E-01) number of electron 50.0000002 magnetization augmentation part 2.6996451 magnetization Broyden mixing: rms(total) = 0.22710E+01 rms(broyden)= 0.22701E+01 rms(prec ) = 0.27749E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.12574785 -Hartree energ DENC = -2864.34408660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07934958 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01806699 eigenvalues EBANDS = -742.96121736 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.35732155 eV energy without entropy = -101.37538854 energy(sigma->0) = -101.36334388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) : 0.8674619E+01 (-0.3092695E+01) number of electron 50.0000002 magnetization augmentation part 2.1303143 magnetization Broyden mixing: rms(total) = 0.11918E+01 rms(broyden)= 0.11914E+01 rms(prec ) = 0.13246E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1890 1.1890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.12574785 -Hartree energ DENC = -2966.33410523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.92294671 PAW double counting = 3155.60269195 -3093.99353320 entropy T*S EENTRO = 0.01719288 eigenvalues EBANDS = -637.65879514 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.68270298 eV energy without entropy = -92.69989587 energy(sigma->0) = -92.68843394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8764784E+00 (-0.1715114E+00) number of electron 50.0000002 magnetization augmentation part 2.0450584 magnetization Broyden mixing: rms(total) = 0.47974E+00 rms(broyden)= 0.47968E+00 rms(prec ) = 0.58388E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2772 1.1102 1.4443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.12574785 -Hartree energ DENC = -2992.67771186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.10600166 PAW double counting = 4871.01212153 -4809.52663672 entropy T*S EENTRO = 0.01522904 eigenvalues EBANDS = -612.49612732 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80622462 eV energy without entropy = -91.82145366 energy(sigma->0) = -91.81130097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3787401E+00 (-0.5448606E-01) number of electron 50.0000002 magnetization augmentation part 2.0634283 magnetization Broyden mixing: rms(total) = 0.16263E+00 rms(broyden)= 0.16262E+00 rms(prec ) = 0.22172E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4729 2.1957 1.1116 1.1116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.12574785 -Hartree energ DENC = -3008.43584409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.41968102 PAW double counting = 5642.79496808 -5581.32242228 entropy T*S EENTRO = 0.01403771 eigenvalues EBANDS = -597.65880405 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.42748456 eV energy without entropy = -91.44152227 energy(sigma->0) = -91.43216380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8154802E-01 (-0.1321917E-01) number of electron 50.0000002 magnetization augmentation part 2.0659438 magnetization Broyden mixing: rms(total) = 0.42506E-01 rms(broyden)= 0.42485E-01 rms(prec ) = 0.85716E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5850 2.4375 1.0975 1.0975 1.7074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.12574785 -Hartree energ DENC = -3024.16582895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42079934 PAW double counting = 5943.50099391 -5882.08029998 entropy T*S EENTRO = 0.01398493 eigenvalues EBANDS = -582.79648483 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34593654 eV energy without entropy = -91.35992147 energy(sigma->0) = -91.35059819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 773 total energy-change (2. order) : 0.8510737E-02 (-0.4630247E-02) number of electron 50.0000002 magnetization augmentation part 2.0550656 magnetization Broyden mixing: rms(total) = 0.30480E-01 rms(broyden)= 0.30468E-01 rms(prec ) = 0.53404E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6427 2.4717 2.4717 0.9480 1.1610 1.1610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.12574785 -Hartree energ DENC = -3034.16517524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81141133 PAW double counting = 5955.06739135 -5893.66228535 entropy T*S EENTRO = 0.01431182 eigenvalues EBANDS = -573.16397875 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33742581 eV energy without entropy = -91.35173763 energy(sigma->0) = -91.34219641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.4237918E-02 (-0.1262782E-02) number of electron 50.0000002 magnetization augmentation part 2.0622072 magnetization Broyden mixing: rms(total) = 0.13483E-01 rms(broyden)= 0.13475E-01 rms(prec ) = 0.29576E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6594 2.8092 1.9344 1.9344 0.9507 1.1638 1.1638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.12574785 -Hartree energ DENC = -3035.28966362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71752655 PAW double counting = 5876.73373297 -5815.28190904 entropy T*S EENTRO = 0.01424619 eigenvalues EBANDS = -571.99649580 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34166373 eV energy without entropy = -91.35590992 energy(sigma->0) = -91.34641246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) :-0.3080735E-02 (-0.3037562E-03) number of electron 50.0000002 magnetization augmentation part 2.0630293 magnetization Broyden mixing: rms(total) = 0.11782E-01 rms(broyden)= 0.11781E-01 rms(prec ) = 0.19873E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7787 3.5982 2.5643 1.9930 0.9925 1.0035 1.1496 1.1496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.12574785 -Hartree energ DENC = -3038.32835652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81379702 PAW double counting = 5890.72973754 -5829.27375794 entropy T*S EENTRO = 0.01419925 eigenvalues EBANDS = -569.06126286 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34474446 eV energy without entropy = -91.35894371 energy(sigma->0) = -91.34947754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.3803962E-02 (-0.1606788E-03) number of electron 50.0000002 magnetization augmentation part 2.0603124 magnetization Broyden mixing: rms(total) = 0.42476E-02 rms(broyden)= 0.42438E-02 rms(prec ) = 0.86887E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8690 4.5441 2.5731 2.1492 1.4068 1.1591 1.1591 0.9636 0.9970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.12574785 -Hartree energ DENC = -3039.97404073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83104401 PAW double counting = 5893.10623192 -5831.65199715 entropy T*S EENTRO = 0.01425140 eigenvalues EBANDS = -567.43493691 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34854842 eV energy without entropy = -91.36279982 energy(sigma->0) = -91.35329889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.3139674E-02 (-0.5242342E-04) number of electron 50.0000002 magnetization augmentation part 2.0598121 magnetization Broyden mixing: rms(total) = 0.37242E-02 rms(broyden)= 0.37226E-02 rms(prec ) = 0.58271E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9294 5.4930 2.6661 2.3674 1.5313 0.9206 1.0997 1.0997 1.0934 1.0934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.12574785 -Hartree energ DENC = -3040.60293131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83951918 PAW double counting = 5899.65387971 -5838.20080965 entropy T*S EENTRO = 0.01428500 eigenvalues EBANDS = -566.81653007 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35168810 eV energy without entropy = -91.36597310 energy(sigma->0) = -91.35644976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1816100E-02 (-0.1584746E-04) number of electron 50.0000002 magnetization augmentation part 2.0594653 magnetization Broyden mixing: rms(total) = 0.34074E-02 rms(broyden)= 0.34071E-02 rms(prec ) = 0.46973E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0196 6.3900 2.8737 2.4082 2.0191 1.1924 1.1924 0.9538 0.9538 1.1062 1.1062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.12574785 -Hartree energ DENC = -3040.81131472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84284792 PAW double counting = 5900.06289307 -5838.61144533 entropy T*S EENTRO = 0.01426278 eigenvalues EBANDS = -566.61164696 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35350420 eV energy without entropy = -91.36776697 energy(sigma->0) = -91.35825846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 663 total energy-change (2. order) :-0.1194143E-02 (-0.3490829E-04) number of electron 50.0000002 magnetization augmentation part 2.0608763 magnetization Broyden mixing: rms(total) = 0.21568E-02 rms(broyden)= 0.21546E-02 rms(prec ) = 0.28775E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0188 6.8931 3.2177 2.5244 1.9914 1.1540 1.1540 1.1910 0.9542 0.9542 1.0863 1.0863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.12574785 -Hartree energ DENC = -3040.60894457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82609688 PAW double counting = 5892.11593851 -5830.66119835 entropy T*S EENTRO = 0.01423996 eigenvalues EBANDS = -566.80172982 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35469834 eV energy without entropy = -91.36893830 energy(sigma->0) = -91.35944499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.2893842E-03 (-0.7253749E-05) number of electron 50.0000002 magnetization augmentation part 2.0606273 magnetization Broyden mixing: rms(total) = 0.11548E-02 rms(broyden)= 0.11542E-02 rms(prec ) = 0.15389E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0335 7.0937 3.5727 2.6313 2.2582 1.6941 1.1460 1.1460 1.1034 1.1034 0.8940 0.8940 0.8654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.12574785 -Hartree energ DENC = -3040.64914126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82873261 PAW double counting = 5894.52813271 -5833.07437904 entropy T*S EENTRO = 0.01426660 eigenvalues EBANDS = -566.76349840 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35498772 eV energy without entropy = -91.36925433 energy(sigma->0) = -91.35974326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 556 total energy-change (2. order) :-0.2502877E-03 (-0.4046545E-05) number of electron 50.0000002 magnetization augmentation part 2.0605528 magnetization Broyden mixing: rms(total) = 0.10436E-02 rms(broyden)= 0.10434E-02 rms(prec ) = 0.13044E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0244 7.3270 4.1092 2.6455 2.3659 1.8566 1.1577 1.1577 1.0744 1.0744 0.9096 0.9096 0.8650 0.8650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.12574785 -Hartree energ DENC = -3040.60973180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82704886 PAW double counting = 5894.04669255 -5832.59261184 entropy T*S EENTRO = 0.01426723 eigenvalues EBANDS = -566.80180205 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35523801 eV energy without entropy = -91.36950524 energy(sigma->0) = -91.35999375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.4681241E-04 (-0.6968118E-06) number of electron 50.0000002 magnetization augmentation part 2.0604185 magnetization Broyden mixing: rms(total) = 0.48772E-03 rms(broyden)= 0.48758E-03 rms(prec ) = 0.63280E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0119 7.5235 4.1814 2.6685 2.3981 1.7854 1.0586 1.0586 1.1873 1.1873 1.1251 1.1251 0.9498 0.9592 0.9592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.12574785 -Hartree energ DENC = -3040.61778834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82777827 PAW double counting = 5894.64798012 -5833.19418288 entropy T*S EENTRO = 0.01426109 eigenvalues EBANDS = -566.79423212 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35528482 eV energy without entropy = -91.36954591 energy(sigma->0) = -91.36003852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 407 total energy-change (2. order) :-0.3887860E-04 (-0.1520280E-05) number of electron 50.0000002 magnetization augmentation part 2.0604544 magnetization Broyden mixing: rms(total) = 0.46866E-03 rms(broyden)= 0.46812E-03 rms(prec ) = 0.59863E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9983 7.7511 4.5422 2.6614 2.5573 1.7591 1.6419 0.9838 0.9838 1.1459 1.1459 1.0937 1.0937 0.9344 0.9344 0.7455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.12574785 -Hartree energ DENC = -3040.61339930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82749175 PAW double counting = 5894.59317335 -5833.13935877 entropy T*S EENTRO = 0.01425304 eigenvalues EBANDS = -566.79838281 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35532370 eV energy without entropy = -91.36957674 energy(sigma->0) = -91.36007471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.1433863E-04 (-0.3210351E-06) number of electron 50.0000002 magnetization augmentation part 2.0604308 magnetization Broyden mixing: rms(total) = 0.41328E-03 rms(broyden)= 0.41325E-03 rms(prec ) = 0.52383E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9811 7.8910 4.6692 2.7556 2.5642 1.8923 1.8923 1.0049 1.0049 1.1412 1.1412 1.0758 1.0758 0.9308 0.9308 0.8643 0.8643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.12574785 -Hartree energ DENC = -3040.61707783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82778863 PAW double counting = 5894.99832291 -5833.54464821 entropy T*S EENTRO = 0.01425534 eigenvalues EBANDS = -566.79487792 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35533804 eV energy without entropy = -91.36959338 energy(sigma->0) = -91.36008982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.5436759E-05 (-0.1774560E-06) number of electron 50.0000002 magnetization augmentation part 2.0604308 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.12574785 -Hartree energ DENC = -3040.61879718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82791307 PAW double counting = 5895.23490188 -5833.78130282 entropy T*S EENTRO = 0.01425844 eigenvalues EBANDS = -566.79321591 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35534348 eV energy without entropy = -91.36960192 energy(sigma->0) = -91.36009629 -------------------------------------------------------------------------------------------------------- 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 -79.6919 2 -79.7013 3 -79.7352 4 -79.7480 5 -93.1516 6 -93.1265 7 -93.1731 8 -93.1342 9 -39.6920 10 -39.6710 11 -39.7007 12 -39.6341 13 -39.7126 14 -39.7119 15 -40.4819 16 -39.6752 17 -39.6541 18 -40.4886 E-fermi : -5.7249 XC(G=0): -2.5951 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3212 2.00000 2 -23.7991 2.00000 3 -23.7926 2.00000 4 -23.2483 2.00000 5 -14.2819 2.00000 6 -13.0904 2.00000 7 -13.0057 2.00000 8 -11.0552 2.00000 9 -10.2902 2.00000 10 -9.6728 2.00000 11 -9.4253 2.00000 12 -9.1932 2.00000 13 -9.1696 2.00000 14 -9.0128 2.00000 15 -8.8050 2.00000 16 -8.4868 2.00000 17 -8.1177 2.00000 18 -7.6983 2.00000 19 -7.6365 2.00000 20 -7.1625 2.00000 21 -6.9574 2.00000 22 -6.8566 2.00000 23 -6.2360 2.00180 24 -6.1796 2.00600 25 -5.8879 1.98751 26 0.1907 0.00000 27 0.4046 0.00000 28 0.5028 0.00000 29 0.5887 0.00000 30 0.7516 0.00000 31 1.2974 0.00000 32 1.4158 0.00000 33 1.5121 0.00000 34 1.5436 0.00000 35 1.7823 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3217 2.00000 2 -23.7995 2.00000 3 -23.7930 2.00000 4 -23.2488 2.00000 5 -14.2821 2.00000 6 -13.0909 2.00000 7 -13.0059 2.00000 8 -11.0558 2.00000 9 -10.2885 2.00000 10 -9.6749 2.00000 11 -9.4251 2.00000 12 -9.1939 2.00000 13 -9.1708 2.00000 14 -9.0132 2.00000 15 -8.8051 2.00000 16 -8.4874 2.00000 17 -8.1183 2.00000 18 -7.6988 2.00000 19 -7.6376 2.00000 20 -7.1638 2.00000 21 -6.9583 2.00000 22 -6.8577 2.00000 23 -6.2328 2.00194 24 -6.1798 2.00598 25 -5.8952 2.00414 26 0.3183 0.00000 27 0.3436 0.00000 28 0.5908 0.00000 29 0.6782 0.00000 30 0.7182 0.00000 31 0.9519 0.00000 32 1.4225 0.00000 33 1.4978 0.00000 34 1.6825 0.00000 35 1.7121 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3217 2.00000 2 -23.7997 2.00000 3 -23.7930 2.00000 4 -23.2487 2.00000 5 -14.2815 2.00000 6 -13.0923 2.00000 7 -13.0062 2.00000 8 -11.0545 2.00000 9 -10.2647 2.00000 10 -9.6469 2.00000 11 -9.5095 2.00000 12 -9.3021 2.00000 13 -9.1507 2.00000 14 -8.9180 2.00000 15 -8.7455 2.00000 16 -8.4875 2.00000 17 -8.1486 2.00000 18 -7.6964 2.00000 19 -7.6370 2.00000 20 -7.1643 2.00000 21 -6.9566 2.00000 22 -6.8690 2.00000 23 -6.2362 2.00180 24 -6.1833 2.00557 25 -5.8842 1.97821 26 0.2708 0.00000 27 0.4675 0.00000 28 0.5073 0.00000 29 0.6587 0.00000 30 0.9311 0.00000 31 1.0923 0.00000 32 1.2816 0.00000 33 1.4174 0.00000 34 1.5872 0.00000 35 1.6979 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.3217 2.00000 2 -23.7995 2.00000 3 -23.7930 2.00000 4 -23.2488 2.00000 5 -14.2821 2.00000 6 -13.0907 2.00000 7 -13.0059 2.00000 8 -11.0557 2.00000 9 -10.2902 2.00000 10 -9.6732 2.00000 11 -9.4257 2.00000 12 -9.1937 2.00000 13 -9.1703 2.00000 14 -9.0136 2.00000 15 -8.8053 2.00000 16 -8.4864 2.00000 17 -8.1187 2.00000 18 -7.6989 2.00000 19 -7.6374 2.00000 20 -7.1639 2.00000 21 -6.9568 2.00000 22 -6.8574 2.00000 23 -6.2365 2.00178 24 -6.1814 2.00579 25 -5.8898 1.99195 26 0.3033 0.00000 27 0.4281 0.00000 28 0.4942 0.00000 29 0.6697 0.00000 30 0.7425 0.00000 31 0.8700 0.00000 32 1.3014 0.00000 33 1.6200 0.00000 34 1.6644 0.00000 35 1.7528 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.3217 2.00000 2 -23.7996 2.00000 3 -23.7929 2.00000 4 -23.2487 2.00000 5 -14.2814 2.00000 6 -13.0925 2.00000 7 -13.0062 2.00000 8 -11.0544 2.00000 9 -10.2628 2.00000 10 -9.6487 2.00000 11 -9.5091 2.00000 12 -9.3020 2.00000 13 -9.1514 2.00000 14 -8.9181 2.00000 15 -8.7451 2.00000 16 -8.4874 2.00000 17 -8.1486 2.00000 18 -7.6963 2.00000 19 -7.6370 2.00000 20 -7.1644 2.00000 21 -6.9567 2.00000 22 -6.8689 2.00000 23 -6.2328 2.00194 24 -6.1823 2.00568 25 -5.8908 1.99450 26 0.3345 0.00000 27 0.5382 0.00000 28 0.5687 0.00000 29 0.6676 0.00000 30 0.9172 0.00000 31 1.0674 0.00000 32 1.2369 0.00000 33 1.4463 0.00000 34 1.4847 0.00000 35 1.5138 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.3216 2.00000 2 -23.7996 2.00000 3 -23.7930 2.00000 4 -23.2487 2.00000 5 -14.2814 2.00000 6 -13.0923 2.00000 7 -13.0061 2.00000 8 -11.0546 2.00000 9 -10.2645 2.00000 10 -9.6469 2.00000 11 -9.5094 2.00000 12 -9.3020 2.00000 13 -9.1513 2.00000 14 -8.9183 2.00000 15 -8.7454 2.00000 16 -8.4865 2.00000 17 -8.1491 2.00000 18 -7.6964 2.00000 19 -7.6370 2.00000 20 -7.1644 2.00000 21 -6.9554 2.00000 22 -6.8686 2.00000 23 -6.2359 2.00180 24 -6.1842 2.00548 25 -5.8852 1.98088 26 0.3775 0.00000 27 0.4043 0.00000 28 0.5694 0.00000 29 0.7087 0.00000 30 0.9210 0.00000 31 1.0277 0.00000 32 1.2338 0.00000 33 1.3591 0.00000 34 1.5324 0.00000 35 1.7351 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.3216 2.00000 2 -23.7994 2.00000 3 -23.7930 2.00000 4 -23.2489 2.00000 5 -14.2821 2.00000 6 -13.0909 2.00000 7 -13.0059 2.00000 8 -11.0558 2.00000 9 -10.2882 2.00000 10 -9.6748 2.00000 11 -9.4251 2.00000 12 -9.1939 2.00000 13 -9.1710 2.00000 14 -9.0137 2.00000 15 -8.8050 2.00000 16 -8.4863 2.00000 17 -8.1187 2.00000 18 -7.6988 2.00000 19 -7.6376 2.00000 20 -7.1642 2.00000 21 -6.9572 2.00000 22 -6.8573 2.00000 23 -6.2326 2.00195 24 -6.1806 2.00588 25 -5.8964 2.00658 26 0.3140 0.00000 27 0.3928 0.00000 28 0.5413 0.00000 29 0.7048 0.00000 30 0.8625 0.00000 31 1.0640 0.00000 32 1.2005 0.00000 33 1.4148 0.00000 34 1.5914 0.00000 35 1.7979 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.3212 2.00000 2 -23.7992 2.00000 3 -23.7926 2.00000 4 -23.2484 2.00000 5 -14.2813 2.00000 6 -13.0923 2.00000 7 -13.0059 2.00000 8 -11.0540 2.00000 9 -10.2623 2.00000 10 -9.6484 2.00000 11 -9.5085 2.00000 12 -9.3016 2.00000 13 -9.1516 2.00000 14 -8.9178 2.00000 15 -8.7448 2.00000 16 -8.4861 2.00000 17 -8.1488 2.00000 18 -7.6957 2.00000 19 -7.6365 2.00000 20 -7.1641 2.00000 21 -6.9554 2.00000 22 -6.8679 2.00000 23 -6.2319 2.00198 24 -6.1830 2.00561 25 -5.8912 1.99526 26 0.3694 0.00000 27 0.4937 0.00000 28 0.5651 0.00000 29 0.6874 0.00000 30 1.0110 0.00000 31 1.1951 0.00000 32 1.2314 0.00000 33 1.3867 0.00000 34 1.5276 0.00000 35 1.6324 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 13.681 -16.763 -0.041 -0.019 0.002 0.051 0.024 -0.003 -16.763 20.569 0.052 0.024 -0.003 -0.065 -0.031 0.004 -0.041 0.052 -10.248 0.013 -0.037 12.659 -0.018 0.050 -0.019 0.024 0.013 -10.254 0.065 -0.018 12.667 -0.087 0.002 -0.003 -0.037 0.065 -10.345 0.050 -0.087 12.788 0.051 -0.065 12.659 -0.018 0.050 -15.556 0.024 -0.067 0.024 -0.031 -0.018 12.667 -0.087 0.024 -15.567 0.117 -0.003 0.004 0.050 -0.087 12.788 -0.067 0.117 -15.730 total augmentation occupancy for first ion, spin component: 1 3.014 0.575 0.142 0.065 -0.008 0.057 0.026 -0.003 0.575 0.140 0.132 0.062 -0.008 0.026 0.012 -0.002 0.142 0.132 2.263 -0.030 0.074 0.278 -0.019 0.051 0.065 0.062 -0.030 2.298 -0.125 -0.019 0.291 -0.088 -0.008 -0.008 0.074 -0.125 2.462 0.051 -0.089 0.411 0.057 0.026 0.278 -0.019 0.051 0.038 -0.006 0.014 0.026 0.012 -0.019 0.291 -0.089 -0.006 0.043 -0.025 -0.003 -0.002 0.051 -0.088 0.411 0.014 -0.025 0.077 ------------------------ 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 90.48245 1233.37989 -250.73872 -58.25352 -54.72748 -734.12951 Hartree 796.94758 1686.15477 557.50918 -45.99642 -35.23895 -474.22262 E(xc) -204.63180 -204.05783 -204.74266 -0.00948 -0.11049 -0.66048 Local -1467.73350 -3479.50192 -892.30893 104.64118 85.62897 1182.69423 n-local 15.08178 14.43467 14.88047 -0.20146 0.38557 0.92530 augment 7.62870 6.96305 7.88486 0.02446 0.06685 0.79693 Kinetic 751.79929 732.38801 757.20310 -0.23102 3.76312 24.30962 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.8924445 -2.7063003 -2.7796323 -0.0262635 -0.2324021 -0.2865268 in kB -4.6342091 -4.3359730 -4.4534639 -0.0420787 -0.3723494 -0.4590668 external PRESSURE = -4.4745486 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 ----------------------------------------------------------------------------------------------- -.351E+02 0.186E+03 0.578E+02 0.360E+02 -.202E+03 -.656E+02 -.104E+01 0.166E+02 0.782E+01 0.178E-04 0.106E-03 0.828E-04 -.121E+03 -.424E+02 0.168E+03 0.124E+03 0.437E+02 -.187E+03 -.297E+01 -.136E+01 0.191E+02 0.142E-03 0.260E-03 -.663E-03 0.753E+02 0.564E+02 -.191E+03 -.714E+02 -.617E+02 0.211E+03 -.397E+01 0.533E+01 -.195E+02 0.146E-04 0.249E-04 0.849E-03 0.919E+02 -.156E+03 0.172E+02 -.104E+03 0.166E+03 -.254E+02 0.125E+02 -.987E+01 0.829E+01 -.583E-05 0.109E-03 0.717E-04 0.114E+03 0.140E+03 -.207E+02 -.116E+03 -.142E+03 0.207E+02 0.258E+01 0.240E+01 -.237E-01 -.489E-03 0.515E-03 0.810E-03 -.167E+03 0.780E+02 0.409E+02 0.170E+03 -.792E+02 -.407E+02 -.337E+01 0.119E+01 -.200E+00 0.266E-03 0.968E-03 -.400E-03 0.109E+03 -.896E+02 -.130E+03 -.111E+03 0.913E+02 0.132E+03 0.175E+01 -.178E+01 -.218E+01 0.182E-03 -.562E-03 0.849E-04 -.788E+02 -.153E+03 0.574E+02 0.804E+02 0.156E+03 -.581E+02 -.154E+01 -.294E+01 0.674E+00 0.120E-03 -.583E-03 -.192E-03 0.858E+01 0.409E+02 -.313E+02 -.850E+01 -.434E+02 0.333E+02 -.781E-01 0.255E+01 -.197E+01 -.606E-04 -.467E-04 0.896E-04 0.456E+02 0.160E+02 0.258E+02 -.481E+02 -.161E+02 -.277E+02 0.247E+01 0.111E+00 0.196E+01 -.833E-04 0.136E-04 0.314E-04 -.297E+02 0.259E+02 0.392E+02 0.309E+02 -.274E+02 -.419E+02 -.120E+01 0.151E+01 0.260E+01 0.605E-04 0.209E-04 -.104E-03 -.458E+02 0.746E+01 -.283E+02 0.479E+02 -.734E+01 0.307E+02 -.209E+01 -.140E+00 -.235E+01 0.696E-04 0.679E-04 0.422E-04 0.512E+02 -.155E+02 -.835E+01 -.543E+02 0.160E+02 0.804E+01 0.312E+01 -.565E+00 0.326E+00 -.307E-04 -.283E-04 0.608E-04 -.541E+01 -.245E+02 -.485E+02 0.659E+01 0.257E+02 0.512E+02 -.119E+01 -.125E+01 -.269E+01 0.149E-04 0.129E-05 0.547E-04 0.332E+01 -.131E+02 0.266E+02 -.163E+01 0.159E+02 -.312E+02 -.158E+01 -.254E+01 0.428E+01 0.456E-04 -.420E-05 0.155E-04 0.212E+01 -.324E+02 0.427E+02 -.286E+01 0.341E+02 -.453E+02 0.767E+00 -.172E+01 0.264E+01 0.337E-04 0.127E-04 -.560E-04 -.395E+02 -.323E+02 -.190E+02 0.417E+02 0.337E+02 0.208E+02 -.219E+01 -.140E+01 -.176E+01 -.630E-05 -.888E-05 0.508E-05 0.182E+02 0.268E+00 -.109E+02 -.199E+02 -.303E+01 0.155E+02 0.160E+01 0.258E+01 -.425E+01 0.475E-04 0.403E-05 0.359E-04 ----------------------------------------------------------------------------------------------- -.362E+01 -.871E+01 -.128E+02 0.639E-13 0.782E-13 0.480E-13 0.359E+01 0.869E+01 0.128E+02 0.339E-03 0.871E-03 0.818E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.72184 2.15309 4.94329 -0.083150 0.000271 0.024421 5.64122 4.52609 4.00113 0.001006 -0.061858 0.017768 3.26127 3.51609 6.77613 -0.020664 0.031176 -0.027748 3.71897 5.81166 5.41142 -0.044190 -0.029359 0.028383 3.34501 2.16041 5.84291 0.056521 -0.007130 -0.025950 6.04076 2.99220 4.44354 0.008582 0.035832 0.003470 2.98036 5.13815 6.71523 0.009159 -0.023627 -0.004357 5.08635 5.98398 4.51775 0.047349 0.039757 -0.015248 3.37815 0.98886 6.75129 -0.003536 -0.009036 0.031842 2.17748 2.11410 4.91771 0.015119 0.006630 0.002826 6.59119 2.30064 3.25423 0.007845 -0.004787 -0.034383 7.02719 3.06023 5.55767 0.024008 -0.014347 0.019431 1.52415 5.39849 6.56687 -0.009109 -0.014827 0.013762 3.53167 5.72352 7.96533 -0.001049 0.000696 0.014523 3.21521 8.89878 4.18647 0.118395 0.239175 -0.340461 4.74055 6.77458 3.31366 0.021456 0.017377 -0.018809 6.12873 6.64767 5.35536 -0.007012 -0.023313 -0.029304 2.99076 8.53664 4.79059 -0.140731 -0.182631 0.339833 ----------------------------------------------------------------------------------- total drift: -0.030062 -0.021910 0.004581 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3553434781 eV energy without entropy= -91.3696019192 energy(sigma->0) = -91.36009629 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.235 2.976 0.005 4.216 2 1.236 2.972 0.005 4.214 3 1.237 2.968 0.005 4.211 4 1.236 2.976 0.005 4.216 5 0.673 0.954 0.303 1.931 6 0.672 0.957 0.307 1.936 7 0.673 0.956 0.305 1.934 8 0.673 0.957 0.306 1.936 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.159 0.001 0.000 0.161 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.159 0.001 0.000 0.160 -------------------------------------------------- tot 9.17 15.73 1.24 26.14 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.561 User time (sec): 157.789 System time (sec): 0.772 Elapsed time (sec): 158.779 Maximum memory used (kb): 893120. Average memory used (kb): N/A Minor page faults: 159394 Major page faults: 0 Voluntary context switches: 4102