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 02:44:00 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.466 0.240 0.488- 5 1.64 6 1.65 2 0.526 0.491 0.408- 6 1.64 8 1.64 3 0.315 0.354 0.681- 7 1.64 5 1.64 4 0.333 0.601 0.576- 18 0.96 7 1.65 5 0.328 0.228 0.575- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.587 0.342 0.441- 11 1.49 12 1.49 2 1.64 1 1.65 7 0.275 0.512 0.701- 14 1.48 13 1.49 3 1.64 4 1.65 8 0.535 0.655 0.402- 16 1.48 17 1.48 15 1.50 2 1.64 9 0.331 0.103 0.656- 5 1.49 10 0.210 0.229 0.483- 5 1.49 11 0.645 0.280 0.319- 6 1.49 12 0.686 0.354 0.551- 6 1.49 13 0.127 0.527 0.704- 7 1.49 14 0.341 0.557 0.826- 7 1.48 15 0.409 0.735 0.398- 8 1.50 16 0.595 0.686 0.270- 8 1.48 17 0.620 0.704 0.514- 8 1.48 18 0.282 0.675 0.540- 4 0.96 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) 0.466236390 0.239948080 0.488122310 0.525559660 0.490863370 0.407847670 0.314807120 0.353723810 0.680753260 0.332760770 0.601185210 0.575538970 0.327538050 0.228393730 0.575019890 0.586631250 0.341774280 0.440759670 0.274846040 0.511692390 0.701191850 0.535471040 0.654929740 0.402268500 0.331398880 0.102756900 0.655709690 0.210060760 0.229281890 0.482633600 0.645170900 0.280347250 0.318725070 0.686255570 0.353842650 0.550538070 0.127160980 0.527359930 0.703981050 0.340529590 0.557336450 0.826091220 0.408775980 0.735125830 0.397901840 0.595350220 0.685651820 0.270397980 0.620015390 0.703612480 0.513821280 0.281517470 0.674692100 0.539756070 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) 0.46623639 0.23994808 0.48812231 0.52555966 0.49086337 0.40784767 0.31480712 0.35372381 0.68075326 0.33276077 0.60118521 0.57553897 0.32753805 0.22839373 0.57501989 0.58663125 0.34177428 0.44075967 0.27484604 0.51169239 0.70119185 0.53547104 0.65492974 0.40226850 0.33139888 0.10275690 0.65570969 0.21006076 0.22928189 0.48263360 0.64517090 0.28034725 0.31872507 0.68625557 0.35384265 0.55053807 0.12716098 0.52735993 0.70398105 0.34052959 0.55733645 0.82609122 0.40877598 0.73512583 0.39790184 0.59535022 0.68565182 0.27039798 0.62001539 0.70361248 0.51382128 0.28151747 0.67469210 0.53975607 position of ions in cartesian coordinates (Angst): 4.66236390 2.39948080 4.88122310 5.25559660 4.90863370 4.07847670 3.14807120 3.53723810 6.80753260 3.32760770 6.01185210 5.75538970 3.27538050 2.28393730 5.75019890 5.86631250 3.41774280 4.40759670 2.74846040 5.11692390 7.01191850 5.35471040 6.54929740 4.02268500 3.31398880 1.02756900 6.55709690 2.10060760 2.29281890 4.82633600 6.45170900 2.80347250 3.18725070 6.86255570 3.53842650 5.50538070 1.27160980 5.27359930 7.03981050 3.40529590 5.57336450 8.26091220 4.08775980 7.35125830 3.97901840 5.95350220 6.85651820 2.70397980 6.20015390 7.03612480 5.13821280 2.81517470 6.74692100 5.39756070 -------------------------------------------------------------------------------------------------------- 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 1346 Maximum index for augmentation-charges 4061 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3697212E+03 (-0.1431612E+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 = 1024.38125369 -Hartree energ DENC = -2817.12566079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15346213 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00329654 eigenvalues EBANDS = -270.40938985 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 369.72118663 eV energy without entropy = 369.72448318 energy(sigma->0) = 369.72228548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 850 total energy-change (2. order) :-0.3651988E+03 (-0.3519400E+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 = 1024.38125369 -Hartree energ DENC = -2817.12566079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15346213 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00230761 eigenvalues EBANDS = -635.61379896 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.52238168 eV energy without entropy = 4.52007407 energy(sigma->0) = 4.52161248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 682 total energy-change (2. order) :-0.1000300E+03 (-0.9970312E+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 = 1024.38125369 -Hartree energ DENC = -2817.12566079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15346213 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02492362 eigenvalues EBANDS = -735.66644196 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.50764531 eV energy without entropy = -95.53256893 energy(sigma->0) = -95.51595319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4462240E+01 (-0.4451147E+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 = 1024.38125369 -Hartree energ DENC = -2817.12566079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15346213 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03676959 eigenvalues EBANDS = -740.14052802 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.96988540 eV energy without entropy = -100.00665499 energy(sigma->0) = -99.98214193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8668762E-01 (-0.8664267E-01) number of electron 49.9999939 magnetization augmentation part 2.6743876 magnetization Broyden mixing: rms(total) = 0.22240E+01 rms(broyden)= 0.22230E+01 rms(prec ) = 0.27340E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.38125369 -Hartree energ DENC = -2817.12566079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15346213 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03602692 eigenvalues EBANDS = -740.22647296 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.05657302 eV energy without entropy = -100.09259994 energy(sigma->0) = -100.06858199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8581789E+01 (-0.3023408E+01) number of electron 49.9999948 magnetization augmentation part 2.1192922 magnetization Broyden mixing: rms(total) = 0.11625E+01 rms(broyden)= 0.11621E+01 rms(prec ) = 0.12990E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1800 1.1800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.38125369 -Hartree energ DENC = -2920.00844442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.82838575 PAW double counting = 3106.69431417 -3045.10803341 entropy T*S EENTRO = 0.02888088 eigenvalues EBANDS = -633.92629147 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.47478360 eV energy without entropy = -91.50366448 energy(sigma->0) = -91.48441056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8569022E+00 (-0.1776022E+00) number of electron 49.9999949 magnetization augmentation part 2.0315105 magnetization Broyden mixing: rms(total) = 0.48051E+00 rms(broyden)= 0.48044E+00 rms(prec ) = 0.58954E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2724 1.1323 1.4125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.38125369 -Hartree energ DENC = -2947.27694214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.95243469 PAW double counting = 4737.48862379 -4676.02977000 entropy T*S EENTRO = 0.02997635 eigenvalues EBANDS = -607.79860902 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.61788144 eV energy without entropy = -90.64785779 energy(sigma->0) = -90.62787356 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3998425E+00 (-0.5569871E-01) number of electron 49.9999949 magnetization augmentation part 2.0527087 magnetization Broyden mixing: rms(total) = 0.16483E+00 rms(broyden)= 0.16481E+00 rms(prec ) = 0.23021E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4636 2.1740 1.1084 1.1084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.38125369 -Hartree energ DENC = -2963.09956250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.21064445 PAW double counting = 5460.44554102 -5398.99457121 entropy T*S EENTRO = 0.03024527 eigenvalues EBANDS = -592.82674086 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.21803894 eV energy without entropy = -90.24828421 energy(sigma->0) = -90.22812069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9417829E-01 (-0.1314695E-01) number of electron 49.9999949 magnetization augmentation part 2.0564058 magnetization Broyden mixing: rms(total) = 0.43938E-01 rms(broyden)= 0.43916E-01 rms(prec ) = 0.90902E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4902 2.3617 1.1165 1.1165 1.3659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.38125369 -Hartree energ DENC = -2979.23695608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.20720486 PAW double counting = 5742.10045277 -5680.70095976 entropy T*S EENTRO = 0.02668143 eigenvalues EBANDS = -577.53668875 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.12386065 eV energy without entropy = -90.15054208 energy(sigma->0) = -90.13275446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8429398E-02 (-0.4517788E-02) number of electron 49.9999950 magnetization augmentation part 2.0467464 magnetization Broyden mixing: rms(total) = 0.33640E-01 rms(broyden)= 0.33626E-01 rms(prec ) = 0.60919E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5576 2.2277 2.2277 0.9630 1.1848 1.1848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.38125369 -Hartree energ DENC = -2987.56938459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55496593 PAW double counting = 5776.60416823 -5715.21792255 entropy T*S EENTRO = 0.02489050 eigenvalues EBANDS = -569.52855367 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11543125 eV energy without entropy = -90.14032175 energy(sigma->0) = -90.12372808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.5026594E-02 (-0.1613404E-02) number of electron 49.9999949 magnetization augmentation part 2.0538605 magnetization Broyden mixing: rms(total) = 0.18103E-01 rms(broyden)= 0.18091E-01 rms(prec ) = 0.37193E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5125 2.5225 2.3420 0.9879 0.9879 1.1175 1.1175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.38125369 -Hartree energ DENC = -2989.49344305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50485534 PAW double counting = 5712.38125627 -5650.95057891 entropy T*S EENTRO = 0.02652954 eigenvalues EBANDS = -567.60548193 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.12045785 eV energy without entropy = -90.14698739 energy(sigma->0) = -90.12930103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.7902109E-03 (-0.4664639E-03) number of electron 49.9999950 magnetization augmentation part 2.0514854 magnetization Broyden mixing: rms(total) = 0.14204E-01 rms(broyden)= 0.14202E-01 rms(prec ) = 0.26740E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5269 2.6367 2.6367 0.9170 1.1626 1.1626 1.0864 1.0864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.38125369 -Hartree energ DENC = -2992.44715183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.61671726 PAW double counting = 5727.74992606 -5666.32214017 entropy T*S EENTRO = 0.02527111 eigenvalues EBANDS = -564.76027538 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.12124806 eV energy without entropy = -90.14651916 energy(sigma->0) = -90.12967176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.4196913E-02 (-0.7844891E-03) number of electron 49.9999950 magnetization augmentation part 2.0481696 magnetization Broyden mixing: rms(total) = 0.11651E-01 rms(broyden)= 0.11636E-01 rms(prec ) = 0.19643E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5229 2.9689 2.3487 1.6089 1.1982 1.1982 0.9644 0.9482 0.9482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.38125369 -Hartree energ DENC = -2994.12228990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63951939 PAW double counting = 5721.85417873 -5660.42052466 entropy T*S EENTRO = 0.02203538 eigenvalues EBANDS = -563.11476880 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.12544497 eV energy without entropy = -90.14748035 energy(sigma->0) = -90.13279010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2436481E-02 (-0.1537098E-03) number of electron 49.9999950 magnetization augmentation part 2.0488505 magnetization Broyden mixing: rms(total) = 0.87782E-02 rms(broyden)= 0.87758E-02 rms(prec ) = 0.14174E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6577 4.0381 2.3738 2.3738 1.1842 1.1842 0.9817 0.8877 0.9479 0.9479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.38125369 -Hartree energ DENC = -2995.02455326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.65754760 PAW double counting = 5722.74245533 -5661.30437290 entropy T*S EENTRO = 0.02102369 eigenvalues EBANDS = -562.23638680 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.12788145 eV energy without entropy = -90.14890514 energy(sigma->0) = -90.13488935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 660 total energy-change (2. order) :-0.2134935E-02 (-0.6145937E-04) number of electron 49.9999950 magnetization augmentation part 2.0488488 magnetization Broyden mixing: rms(total) = 0.43002E-02 rms(broyden)= 0.42959E-02 rms(prec ) = 0.84878E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7811 5.1116 2.6603 2.2471 1.6356 1.1456 1.1456 0.9415 0.9415 0.9910 0.9910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.38125369 -Hartree energ DENC = -2995.69432325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66571456 PAW double counting = 5719.61606272 -5658.17808386 entropy T*S EENTRO = 0.01998351 eigenvalues EBANDS = -561.57577495 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13001638 eV energy without entropy = -90.14999989 energy(sigma->0) = -90.13667755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.2322180E-02 (-0.6269504E-04) number of electron 49.9999950 magnetization augmentation part 2.0494324 magnetization Broyden mixing: rms(total) = 0.42878E-02 rms(broyden)= 0.42811E-02 rms(prec ) = 0.70274E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8088 5.4857 2.6854 2.6854 1.7419 0.9966 0.9966 1.1337 1.1337 1.0747 1.0747 0.8885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.38125369 -Hartree energ DENC = -2995.67976089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.64999974 PAW double counting = 5715.99773453 -5654.55919679 entropy T*S EENTRO = 0.01866949 eigenvalues EBANDS = -561.57618954 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13233856 eV energy without entropy = -90.15100806 energy(sigma->0) = -90.13856173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) :-0.8424343E-03 (-0.3930143E-04) number of electron 49.9999950 magnetization augmentation part 2.0497247 magnetization Broyden mixing: rms(total) = 0.31230E-02 rms(broyden)= 0.31174E-02 rms(prec ) = 0.52684E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9391 6.4914 3.9105 2.6679 1.9257 1.0248 1.0248 1.3701 1.1765 1.1765 0.9597 0.8406 0.7011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.38125369 -Hartree energ DENC = -2995.71697528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.64935025 PAW double counting = 5717.64338467 -5656.20438269 entropy T*S EENTRO = 0.01717825 eigenvalues EBANDS = -561.53814109 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13318100 eV energy without entropy = -90.15035925 energy(sigma->0) = -90.13890708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 751 total energy-change (2. order) :-0.3625201E-03 (-0.6832640E-04) number of electron 49.9999950 magnetization augmentation part 2.0497280 magnetization Broyden mixing: rms(total) = 0.35208E-02 rms(broyden)= 0.35169E-02 rms(prec ) = 0.50661E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9067 6.8593 4.0040 2.6451 2.1010 1.4796 1.0059 1.0059 1.1510 1.1510 0.9196 0.9196 0.7726 0.7726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.38125369 -Hartree energ DENC = -2995.69339317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.64656973 PAW double counting = 5718.68049239 -5657.24131161 entropy T*S EENTRO = 0.01614942 eigenvalues EBANDS = -561.55845517 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13354352 eV energy without entropy = -90.14969294 energy(sigma->0) = -90.13892666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.6873473E-04 (-0.1345634E-04) number of electron 49.9999950 magnetization augmentation part 2.0495446 magnetization Broyden mixing: rms(total) = 0.26916E-02 rms(broyden)= 0.26912E-02 rms(prec ) = 0.37786E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8657 6.8569 4.0312 2.6390 1.8495 1.8495 1.0863 1.0863 1.1517 1.1517 1.0165 1.0165 0.9435 0.7209 0.7209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.38125369 -Hartree energ DENC = -2995.66224516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.64431673 PAW double counting = 5718.23728582 -5656.79801339 entropy T*S EENTRO = 0.01601748 eigenvalues EBANDS = -561.58737862 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13361225 eV energy without entropy = -90.14962974 energy(sigma->0) = -90.13895141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) :-0.5001704E-04 (-0.9854134E-05) number of electron 49.9999950 magnetization augmentation part 2.0494027 magnetization Broyden mixing: rms(total) = 0.17771E-02 rms(broyden)= 0.17759E-02 rms(prec ) = 0.28101E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0046 6.9788 5.4052 3.0769 2.4754 2.1495 1.0099 1.0099 0.9470 0.9470 1.1684 1.1684 0.9945 0.9570 0.9570 0.8235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.38125369 -Hartree energ DENC = -2995.66358665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.64517540 PAW double counting = 5719.50853672 -5658.06959493 entropy T*S EENTRO = 0.01595954 eigenvalues EBANDS = -561.58655725 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13366227 eV energy without entropy = -90.14962181 energy(sigma->0) = -90.13898212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 551 total energy-change (2. order) :-0.4143083E-04 (-0.4063161E-05) number of electron 49.9999950 magnetization augmentation part 2.0493039 magnetization Broyden mixing: rms(total) = 0.14404E-02 rms(broyden)= 0.14390E-02 rms(prec ) = 0.19655E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0662 9.1962 5.2008 2.9238 2.4980 2.0248 1.0576 1.0576 0.9960 0.9960 1.3339 1.1577 1.1577 0.9554 0.9554 0.7745 0.7745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.38125369 -Hartree energ DENC = -2995.62611282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.64403982 PAW double counting = 5719.34357369 -5657.90483463 entropy T*S EENTRO = 0.01535222 eigenvalues EBANDS = -561.62212688 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13370370 eV energy without entropy = -90.14905593 energy(sigma->0) = -90.13882111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1302972E-04 (-0.1138590E-04) number of electron 49.9999950 magnetization augmentation part 2.0492518 magnetization Broyden mixing: rms(total) = 0.14070E-02 rms(broyden)= 0.14060E-02 rms(prec ) = 0.18404E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9800 8.9175 5.3894 3.0955 2.5243 1.9751 1.4881 1.0155 1.0155 0.9992 0.9992 1.1518 1.1518 0.9093 0.8807 0.8807 0.7430 0.5235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.38125369 -Hartree energ DENC = -2995.60503936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.64295457 PAW double counting = 5718.92631050 -5657.48738215 entropy T*S EENTRO = 0.01517678 eigenvalues EBANDS = -561.64214197 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13371673 eV energy without entropy = -90.14889351 energy(sigma->0) = -90.13877566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 511 total energy-change (2. order) :-0.2516160E-04 (-0.1977591E-05) number of electron 49.9999950 magnetization augmentation part 2.0494632 magnetization Broyden mixing: rms(total) = 0.44819E-03 rms(broyden)= 0.44772E-03 rms(prec ) = 0.73851E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0173 9.1405 5.9258 3.2719 2.4465 2.2535 0.9677 0.9677 1.3362 1.3362 0.9974 0.9974 1.1615 1.1615 0.9407 0.9407 0.9135 0.7767 0.7767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.38125369 -Hartree energ DENC = -2995.58084193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.64142844 PAW double counting = 5717.88739932 -5656.44804397 entropy T*S EENTRO = 0.01526278 eigenvalues EBANDS = -561.66535142 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13374189 eV energy without entropy = -90.14900468 energy(sigma->0) = -90.13882949 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3781456E-04 (-0.4056518E-05) number of electron 49.9999950 magnetization augmentation part 2.0497323 magnetization Broyden mixing: rms(total) = 0.12013E-02 rms(broyden)= 0.12006E-02 rms(prec ) = 0.15010E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0540 9.1995 6.3558 3.6365 2.7943 2.3615 1.7290 1.7290 0.9864 0.9864 1.1543 1.1543 0.9933 0.9933 0.8656 0.8656 0.8482 0.8482 0.7629 0.7629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.38125369 -Hartree energ DENC = -2995.57121650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.64106454 PAW double counting = 5717.72084862 -5656.28120232 entropy T*S EENTRO = 0.01525004 eigenvalues EBANDS = -561.67492899 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13377971 eV energy without entropy = -90.14902975 energy(sigma->0) = -90.13886305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 447 total energy-change (2. order) :-0.1635867E-04 (-0.2538523E-06) number of electron 49.9999950 magnetization augmentation part 2.0497151 magnetization Broyden mixing: rms(total) = 0.95238E-03 rms(broyden)= 0.95236E-03 rms(prec ) = 0.11924E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0783 9.0494 7.0684 4.0898 2.6656 2.5583 1.8672 1.8672 0.9790 0.9790 0.9865 0.9865 1.1163 1.1163 1.0777 1.0777 0.9284 0.7995 0.7995 0.7773 0.7773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.38125369 -Hartree energ DENC = -2995.57362883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.64111709 PAW double counting = 5717.69828800 -5656.25865224 entropy T*S EENTRO = 0.01522604 eigenvalues EBANDS = -561.67255101 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13379607 eV energy without entropy = -90.14902211 energy(sigma->0) = -90.13887141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.6385229E-05 (-0.1390018E-05) number of electron 49.9999950 magnetization augmentation part 2.0497151 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.38125369 -Hartree energ DENC = -2995.57751604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.64140518 PAW double counting = 5718.08940175 -5656.64983237 entropy T*S EENTRO = 0.01516239 eigenvalues EBANDS = -561.66882825 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13380245 eV energy without entropy = -90.14896484 energy(sigma->0) = -90.13885658 -------------------------------------------------------------------------------------------------------- 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 -79.6023 2 -79.4493 3 -79.7087 4 -79.8759 5 -93.1153 6 -93.0353 7 -93.0861 8 -92.5356 9 -39.6245 10 -39.6118 11 -39.5780 12 -39.5782 13 -39.7271 14 -39.6379 15 -39.5273 16 -39.2249 17 -39.5529 18 -44.2635 E-fermi : -5.6332 XC(G=0): -2.6266 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4443 2.00000 2 -23.9765 2.00000 3 -23.6152 2.00000 4 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Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald -2.45665 1185.80618 -158.97044 -32.94254 -133.87192 -673.25965 Hartree 759.22248 1575.29670 661.06431 -15.40928 -72.64449 -490.31770 E(xc) -204.43944 -203.57848 -204.60157 -0.08553 -0.25231 -0.44047 Local -1342.38694 -3306.47160 -1096.35744 40.24851 195.73353 1153.91023 n-local 15.08058 16.52906 16.33542 -0.81398 0.04792 1.37303 augment 7.79541 6.08387 8.07555 0.65888 0.59259 0.13554 Kinetic 757.62202 714.99523 765.74668 9.04394 10.13450 7.22856 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.0294877 -3.8059983 -1.1744281 0.6999941 -0.2601941 -1.3704582 in kB -3.2515991 -6.0978843 -1.8816420 1.1215147 -0.4168770 -2.1957171 external PRESSURE = -3.7437085 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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-.259E+02 0.287E+02 0.807E+01 -.272E-02 0.287E-03 0.144E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.66236 2.39948 4.88122 -0.043166 0.016355 0.020303 5.25560 4.90863 4.07848 0.041449 -0.455582 -0.081449 3.14807 3.53724 6.80753 -0.009539 0.185841 0.013622 3.32761 6.01185 5.75539 0.101852 -0.091703 0.156063 3.27538 2.28394 5.75020 -0.033222 -0.069028 0.027655 5.86631 3.41774 4.40760 -0.269228 0.255585 -0.058032 2.74846 5.11692 7.01192 -0.119430 -0.198001 0.257433 5.35471 6.54930 4.02268 -0.025239 0.148630 -0.257881 3.31399 1.02757 6.55710 0.036573 0.098161 -0.093870 2.10061 2.29282 4.82634 0.086786 0.001274 0.004473 6.45171 2.80347 3.18725 0.030049 0.077228 -0.024902 6.86256 3.53843 5.50538 0.059782 0.001141 0.033032 1.27161 5.27360 7.03981 -0.135539 -0.015998 0.097406 3.40530 5.57336 8.26091 -0.026714 -0.062468 0.098321 4.08776 7.35126 3.97902 0.072621 -0.190016 -0.080915 5.95350 6.85652 2.70398 0.337111 0.089981 -0.168328 6.20015 7.03612 5.13821 0.078188 0.097593 0.108005 2.81517 6.74692 5.39756 -0.182334 0.111005 -0.050935 ----------------------------------------------------------------------------------- total drift: -0.005589 0.006430 0.015287 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.1338024510 eV energy without entropy= -90.1489648408 energy(sigma->0) = -90.13885658 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.236 2.973 0.005 4.214 2 1.231 2.979 0.004 4.215 3 1.236 2.974 0.005 4.215 4 1.244 2.964 0.010 4.218 5 0.671 0.953 0.305 1.930 6 0.669 0.952 0.305 1.926 7 0.675 0.968 0.304 1.947 8 0.683 0.972 0.211 1.867 9 0.152 0.001 0.000 0.152 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.154 14 0.153 0.001 0.000 0.153 15 0.152 0.001 0.000 0.153 16 0.153 0.001 0.000 0.154 17 0.152 0.001 0.000 0.152 18 0.154 0.006 0.000 0.161 -------------------------------------------------- tot 9.17 15.75 1.15 26.07 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): 163.342 User time (sec): 162.474 System time (sec): 0.868 Elapsed time (sec): 163.462 Maximum memory used (kb): 891280. Average memory used (kb): N/A Minor page faults: 191507 Major page faults: 0 Voluntary context switches: 2262