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 02:15:47 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 0.245 0.474- 5 1.64 6 1.64 2 0.554 0.476 0.364- 6 1.64 8 1.65 3 0.330 0.379 0.662- 5 1.64 7 1.64 4 0.268 0.644 0.623- 18 0.97 7 1.65 5 0.328 0.250 0.561- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.599 0.333 0.430- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.262 0.515 0.726- 13 1.48 14 1.49 3 1.64 4 1.65 8 0.532 0.639 0.371- 16 1.49 15 1.49 17 1.50 2 1.65 9 0.321 0.126 0.643- 5 1.49 10 0.213 0.260 0.467- 5 1.49 11 0.670 0.254 0.326- 6 1.48 12 0.683 0.358 0.550- 6 1.49 13 0.117 0.491 0.748- 7 1.48 14 0.337 0.543 0.851- 7 1.49 15 0.391 0.673 0.339- 8 1.49 16 0.624 0.705 0.274- 8 1.49 17 0.564 0.689 0.509- 8 1.50 18 0.351 0.694 0.615- 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) 0.467209570 0.244621050 0.474021160 0.553537800 0.475728800 0.363771150 0.330280250 0.379412030 0.661533810 0.268018610 0.644026070 0.622970560 0.328118550 0.249877790 0.561056210 0.598637400 0.332643770 0.429653590 0.262016280 0.514546560 0.725813970 0.532240910 0.638703790 0.370894030 0.320819210 0.125995610 0.642933380 0.212994150 0.259630860 0.467086970 0.670277630 0.254245540 0.326030660 0.683347040 0.358370620 0.549581200 0.117303370 0.491217070 0.748127990 0.336544730 0.543249450 0.851378700 0.390882030 0.672841680 0.338504220 0.623584110 0.704702190 0.273646050 0.563580580 0.688921990 0.508732310 0.350693890 0.693783100 0.615322020 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) 0.46720957 0.24462105 0.47402116 0.55353780 0.47572880 0.36377115 0.33028025 0.37941203 0.66153381 0.26801861 0.64402607 0.62297056 0.32811855 0.24987779 0.56105621 0.59863740 0.33264377 0.42965359 0.26201628 0.51454656 0.72581397 0.53224091 0.63870379 0.37089403 0.32081921 0.12599561 0.64293338 0.21299415 0.25963086 0.46708697 0.67027763 0.25424554 0.32603066 0.68334704 0.35837062 0.54958120 0.11730337 0.49121707 0.74812799 0.33654473 0.54324945 0.85137870 0.39088203 0.67284168 0.33850422 0.62358411 0.70470219 0.27364605 0.56358058 0.68892199 0.50873231 0.35069389 0.69378310 0.61532202 position of ions in cartesian coordinates (Angst): 4.67209570 2.44621050 4.74021160 5.53537800 4.75728800 3.63771150 3.30280250 3.79412030 6.61533810 2.68018610 6.44026070 6.22970560 3.28118550 2.49877790 5.61056210 5.98637400 3.32643770 4.29653590 2.62016280 5.14546560 7.25813970 5.32240910 6.38703790 3.70894030 3.20819210 1.25995610 6.42933380 2.12994150 2.59630860 4.67086970 6.70277630 2.54245540 3.26030660 6.83347040 3.58370620 5.49581200 1.17303370 4.91217070 7.48127990 3.36544730 5.43249450 8.51378700 3.90882030 6.72841680 3.38504220 6.23584110 7.04702190 2.73646050 5.63580580 6.88921990 5.08732310 3.50693890 6.93783100 6.15322020 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1340 Maximum index for augmentation-charges 4058 (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) : 0.3664725E+03 (-0.1429961E+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 = 864.96990588 -Hartree energ DENC = -2659.16880313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88083143 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00474990 eigenvalues EBANDS = -271.92948463 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.47251763 eV energy without entropy = 366.47726753 energy(sigma->0) = 366.47410093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3631043E+03 (-0.3498642E+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 = 864.96990588 -Hartree energ DENC = -2659.16880313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88083143 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00292990 eigenvalues EBANDS = -635.04149582 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.36818625 eV energy without entropy = 3.36525635 energy(sigma->0) = 3.36720962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.9908169E+02 (-0.9873776E+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 = 864.96990588 -Hartree energ DENC = -2659.16880313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88083143 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02055464 eigenvalues EBANDS = -734.14081356 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.71350676 eV energy without entropy = -95.73406140 energy(sigma->0) = -95.72035831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.4507722E+01 (-0.4498051E+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 = 864.96990588 -Hartree energ DENC = -2659.16880313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88083143 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02684537 eigenvalues EBANDS = -738.65482619 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.22122865 eV energy without entropy = -100.24807402 energy(sigma->0) = -100.23017711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.9001653E-01 (-0.8996473E-01) number of electron 49.9999976 magnetization augmentation part 2.6732498 magnetization Broyden mixing: rms(total) = 0.22238E+01 rms(broyden)= 0.22228E+01 rms(prec ) = 0.27338E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.96990588 -Hartree energ DENC = -2659.16880313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88083143 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02639530 eigenvalues EBANDS = -738.74439265 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.31124519 eV energy without entropy = -100.33764049 energy(sigma->0) = -100.32004362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8626434E+01 (-0.3111709E+01) number of electron 49.9999980 magnetization augmentation part 2.1096217 magnetization Broyden mixing: rms(total) = 0.11680E+01 rms(broyden)= 0.11676E+01 rms(prec ) = 0.13007E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1681 1.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.96990588 -Hartree energ DENC = -2762.14402327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.64889624 PAW double counting = 3107.23783460 -3045.65370687 entropy T*S EENTRO = 0.01859172 eigenvalues EBANDS = -632.39746045 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.68481096 eV energy without entropy = -91.70340268 energy(sigma->0) = -91.69100820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8103794E+00 (-0.1825709E+00) number of electron 49.9999980 magnetization augmentation part 2.0233071 magnetization Broyden mixing: rms(total) = 0.48403E+00 rms(broyden)= 0.48396E+00 rms(prec ) = 0.58978E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2640 1.1385 1.3896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.96990588 -Hartree energ DENC = -2788.24587632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.73583971 PAW double counting = 4732.32835612 -4670.85498200 entropy T*S EENTRO = 0.01704541 eigenvalues EBANDS = -607.45987157 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87443157 eV energy without entropy = -90.89147698 energy(sigma->0) = -90.88011338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3794007E+00 (-0.5568680E-01) number of electron 49.9999980 magnetization augmentation part 2.0463180 magnetization Broyden mixing: rms(total) = 0.16733E+00 rms(broyden)= 0.16732E+00 rms(prec ) = 0.22726E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4696 2.2067 1.1010 1.1010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.96990588 -Hartree energ DENC = -2803.24125831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.97930191 PAW double counting = 5451.62567095 -5390.15548105 entropy T*S EENTRO = 0.01639690 eigenvalues EBANDS = -593.32471838 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.49503090 eV energy without entropy = -90.51142781 energy(sigma->0) = -90.50049654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8385305E-01 (-0.1357147E-01) number of electron 49.9999980 magnetization augmentation part 2.0495557 magnetization Broyden mixing: rms(total) = 0.42617E-01 rms(broyden)= 0.42594E-01 rms(prec ) = 0.84334E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5212 2.3729 1.1082 1.1082 1.4955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.96990588 -Hartree energ DENC = -2819.20201434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.00909997 PAW double counting = 5760.88344860 -5699.46946440 entropy T*S EENTRO = 0.01606565 eigenvalues EBANDS = -578.25337042 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41117785 eV energy without entropy = -90.42724350 energy(sigma->0) = -90.41653307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.5116160E-02 (-0.4545062E-02) number of electron 49.9999980 magnetization augmentation part 2.0386250 magnetization Broyden mixing: rms(total) = 0.31517E-01 rms(broyden)= 0.31504E-01 rms(prec ) = 0.53461E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5476 2.2912 2.2912 0.9146 1.1204 1.1204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.96990588 -Hartree energ DENC = -2827.88787003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37462068 PAW double counting = 5796.39069596 -5734.99096355 entropy T*S EENTRO = 0.01581083 eigenvalues EBANDS = -569.91341266 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40606169 eV energy without entropy = -90.42187252 energy(sigma->0) = -90.41133197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3925626E-02 (-0.6652998E-03) number of electron 49.9999980 magnetization augmentation part 2.0409383 magnetization Broyden mixing: rms(total) = 0.13666E-01 rms(broyden)= 0.13664E-01 rms(prec ) = 0.31853E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5524 2.6821 1.9423 1.0268 1.1886 1.2374 1.2374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.96990588 -Hartree energ DENC = -2828.88818189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32562461 PAW double counting = 5744.09145368 -5682.65881032 entropy T*S EENTRO = 0.01565940 eigenvalues EBANDS = -568.90078987 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40998732 eV energy without entropy = -90.42564672 energy(sigma->0) = -90.41520712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.3573310E-02 (-0.6854262E-03) number of electron 49.9999980 magnetization augmentation part 2.0453478 magnetization Broyden mixing: rms(total) = 0.12810E-01 rms(broyden)= 0.12800E-01 rms(prec ) = 0.22768E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5181 2.6752 2.5486 0.9497 1.1249 1.1249 1.1015 1.1015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.96990588 -Hartree energ DENC = -2831.27876304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39572945 PAW double counting = 5742.16058174 -5680.71497136 entropy T*S EENTRO = 0.01548562 eigenvalues EBANDS = -566.59668012 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41356063 eV energy without entropy = -90.42904625 energy(sigma->0) = -90.41872250 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.2621226E-02 (-0.1467137E-03) number of electron 49.9999980 magnetization augmentation part 2.0440620 magnetization Broyden mixing: rms(total) = 0.74183E-02 rms(broyden)= 0.74171E-02 rms(prec ) = 0.14425E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6567 3.3566 2.5197 2.0742 0.9324 1.0917 1.0917 1.0936 1.0936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.96990588 -Hartree energ DENC = -2832.15175043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38408960 PAW double counting = 5724.18269700 -5662.73511657 entropy T*S EENTRO = 0.01549944 eigenvalues EBANDS = -565.71665797 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41618185 eV energy without entropy = -90.43168129 energy(sigma->0) = -90.42134833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.2986634E-02 (-0.1366418E-03) number of electron 49.9999980 magnetization augmentation part 2.0426719 magnetization Broyden mixing: rms(total) = 0.58520E-02 rms(broyden)= 0.58486E-02 rms(prec ) = 0.91986E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7195 4.4073 2.4807 2.3622 1.1428 1.1428 1.0655 0.8982 0.9878 0.9878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.96990588 -Hartree energ DENC = -2833.57925323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41868523 PAW double counting = 5733.98965514 -5672.54285672 entropy T*S EENTRO = 0.01544143 eigenvalues EBANDS = -564.32589741 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41916849 eV energy without entropy = -90.43460991 energy(sigma->0) = -90.42431563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1985761E-02 (-0.3640532E-04) number of electron 49.9999980 magnetization augmentation part 2.0416344 magnetization Broyden mixing: rms(total) = 0.45687E-02 rms(broyden)= 0.45675E-02 rms(prec ) = 0.66970E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7741 5.1378 2.6592 2.3609 1.4237 1.0782 1.0782 1.0727 1.0727 0.9287 0.9287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.96990588 -Hartree energ DENC = -2834.08755749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43210486 PAW double counting = 5738.39098108 -5676.94704978 entropy T*S EENTRO = 0.01538876 eigenvalues EBANDS = -563.83007877 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42115425 eV energy without entropy = -90.43654301 energy(sigma->0) = -90.42628384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.1386306E-02 (-0.8073136E-04) number of electron 49.9999980 magnetization augmentation part 2.0435919 magnetization Broyden mixing: rms(total) = 0.36470E-02 rms(broyden)= 0.36426E-02 rms(prec ) = 0.50367E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8832 5.9599 3.0602 2.6153 1.8076 1.0237 1.0237 1.1467 1.1467 1.1151 0.9538 0.8623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.96990588 -Hartree energ DENC = -2834.02116097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41783874 PAW double counting = 5732.81987111 -5671.37141551 entropy T*S EENTRO = 0.01536596 eigenvalues EBANDS = -563.88809696 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42254055 eV energy without entropy = -90.43790652 energy(sigma->0) = -90.42766254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 805 total energy-change (2. order) :-0.7755601E-03 (-0.1662802E-04) number of electron 49.9999980 magnetization augmentation part 2.0435414 magnetization Broyden mixing: rms(total) = 0.22529E-02 rms(broyden)= 0.22525E-02 rms(prec ) = 0.28452E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8572 6.4674 3.0812 2.4827 2.0988 1.0138 1.0138 1.1383 1.1383 0.9970 0.9970 0.9903 0.8679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.96990588 -Hartree energ DENC = -2834.08634135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41741159 PAW double counting = 5734.90164935 -5673.45354182 entropy T*S EENTRO = 0.01538505 eigenvalues EBANDS = -563.82293602 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42331611 eV energy without entropy = -90.43870117 energy(sigma->0) = -90.42844447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1736945E-03 (-0.5122790E-05) number of electron 49.9999980 magnetization augmentation part 2.0434442 magnetization Broyden mixing: rms(total) = 0.12950E-02 rms(broyden)= 0.12945E-02 rms(prec ) = 0.17065E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9274 6.7207 3.3180 2.5336 2.5336 1.6774 1.0335 1.0335 1.1615 1.1615 1.0603 1.0603 0.8813 0.8813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.96990588 -Hartree energ DENC = -2834.04113702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41455281 PAW double counting = 5734.51333581 -5673.06487519 entropy T*S EENTRO = 0.01538006 eigenvalues EBANDS = -563.86580336 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42348981 eV energy without entropy = -90.43886987 energy(sigma->0) = -90.42861650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.2263607E-03 (-0.6121813E-05) number of electron 49.9999980 magnetization augmentation part 2.0429115 magnetization Broyden mixing: rms(total) = 0.65631E-03 rms(broyden)= 0.65523E-03 rms(prec ) = 0.85468E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9266 7.2605 4.0389 2.6449 2.3061 1.6868 1.0116 1.0116 1.1062 1.1062 1.0777 1.0777 0.9564 0.8666 0.8210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.96990588 -Hartree energ DENC = -2834.06591926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41646313 PAW double counting = 5736.85170326 -5675.40388822 entropy T*S EENTRO = 0.01537374 eigenvalues EBANDS = -563.84250591 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42371617 eV energy without entropy = -90.43908991 energy(sigma->0) = -90.42884075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.1717133E-04 (-0.4882512E-06) number of electron 49.9999980 magnetization augmentation part 2.0429009 magnetization Broyden mixing: rms(total) = 0.66421E-03 rms(broyden)= 0.66410E-03 rms(prec ) = 0.82287E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9123 7.3953 4.0545 2.6432 2.0674 2.0674 1.0794 1.0794 1.1380 1.1380 1.1668 1.1668 0.9684 0.9347 0.9347 0.8514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.96990588 -Hartree energ DENC = -2834.06399400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41635821 PAW double counting = 5736.76575751 -5675.31798053 entropy T*S EENTRO = 0.01537672 eigenvalues EBANDS = -563.84430834 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42373334 eV energy without entropy = -90.43911006 energy(sigma->0) = -90.42885891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 409 total energy-change (2. order) :-0.3541936E-04 (-0.6666399E-06) number of electron 49.9999980 magnetization augmentation part 2.0429606 magnetization Broyden mixing: rms(total) = 0.48840E-03 rms(broyden)= 0.48826E-03 rms(prec ) = 0.62105E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9648 7.6788 4.6167 2.7327 2.7327 2.1263 1.4115 1.0323 1.0323 1.1261 1.1261 1.1314 1.1314 0.9168 0.9168 0.8950 0.8298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.96990588 -Hartree energ DENC = -2834.06169314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41653857 PAW double counting = 5735.97212028 -5674.52446969 entropy T*S EENTRO = 0.01538055 eigenvalues EBANDS = -563.84670241 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42376876 eV energy without entropy = -90.43914931 energy(sigma->0) = -90.42889561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.1818392E-04 (-0.3697298E-06) number of electron 49.9999980 magnetization augmentation part 2.0429940 magnetization Broyden mixing: rms(total) = 0.28711E-03 rms(broyden)= 0.28705E-03 rms(prec ) = 0.36234E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9146 7.7625 4.6397 2.7468 2.7468 2.1153 1.7237 1.0281 1.0281 1.0744 1.0744 1.1011 1.1011 0.9558 0.9558 0.8832 0.8832 0.7278 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.96990588 -Hartree energ DENC = -2834.04975552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41594119 PAW double counting = 5735.40338674 -5673.95565744 entropy T*S EENTRO = 0.01537774 eigenvalues EBANDS = -563.85813673 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42378694 eV energy without entropy = -90.43916469 energy(sigma->0) = -90.42891286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2232116E-05 (-0.3795851E-06) number of electron 49.9999980 magnetization augmentation part 2.0429940 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.96990588 -Hartree energ DENC = -2834.04342699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41551857 PAW double counting = 5735.29861787 -5673.85075925 entropy T*S EENTRO = 0.01537470 eigenvalues EBANDS = -563.86417116 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42378918 eV energy without entropy = -90.43916388 energy(sigma->0) = -90.42891408 -------------------------------------------------------------------------------------------------------- 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 -79.6609 2 -79.7308 3 -79.6833 4 -79.6236 5 -93.1071 6 -93.1065 7 -92.9849 8 -92.8577 9 -39.6474 10 -39.6337 11 -39.6534 12 -39.6313 13 -39.6348 14 -39.6239 15 -39.7553 16 -39.7846 17 -39.8949 18 -43.9596 E-fermi : -5.7893 XC(G=0): -2.6526 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2181 2.00000 2 -24.0194 2.00000 3 -23.6881 2.00000 4 -23.3475 2.00000 5 -14.0938 2.00000 6 -13.4543 2.00000 7 -12.6190 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0.186E+02 0.128E+02 0.269E+02 -.194E-02 0.137E-02 0.166E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67210 2.44621 4.74021 0.016176 0.009420 -0.011422 5.53538 4.75729 3.63771 -0.011996 0.046372 -0.039232 3.30280 3.79412 6.61534 0.008156 0.032642 0.036809 2.68019 6.44026 6.22971 -0.134509 -0.122947 0.065190 3.28119 2.49878 5.61056 -0.027128 -0.030257 -0.007064 5.98637 3.32644 4.29654 -0.017156 -0.024339 0.014581 2.62016 5.14547 7.25814 -0.003355 0.069151 -0.048524 5.32241 6.38704 3.70894 0.008248 -0.012390 -0.011333 3.20819 1.25996 6.42933 0.009742 -0.012569 0.000378 2.12994 2.59631 4.67087 -0.008696 0.008410 -0.003637 6.70278 2.54246 3.26031 0.008178 -0.001586 -0.004660 6.83347 3.58371 5.49581 0.008355 0.012577 -0.001186 1.17303 4.91217 7.48128 -0.045515 -0.017562 0.014629 3.36545 5.43249 8.51379 0.009032 -0.001721 0.017481 3.90882 6.72842 3.38504 0.011949 -0.027613 -0.015476 6.23584 7.04702 2.73646 0.033461 0.011871 -0.006326 5.63581 6.88922 5.08732 -0.014521 0.002035 0.010031 3.50694 6.93783 6.15322 0.149579 0.058506 -0.010239 ----------------------------------------------------------------------------------- total drift: 0.012110 0.018782 -0.001529 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4237891757 eV energy without entropy= -90.4391638795 energy(sigma->0) = -90.42891408 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.237 2.974 0.005 4.215 2 1.232 2.979 0.005 4.216 3 1.235 2.979 0.004 4.218 4 1.245 2.946 0.011 4.202 5 0.671 0.958 0.308 1.938 6 0.671 0.958 0.309 1.937 7 0.674 0.962 0.300 1.936 8 0.686 0.978 0.205 1.870 9 0.152 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 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.150 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.154 0.006 0.000 0.161 -------------------------------------------------- tot 9.17 15.74 1.15 26.06 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 162.046 User time (sec): 161.166 System time (sec): 0.880 Elapsed time (sec): 162.087 Maximum memory used (kb): 887944. Average memory used (kb): N/A Minor page faults: 166455 Major page faults: 0 Voluntary context switches: 2712