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 09:11:56 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 0.474 0.216 0.493- 6 1.64 5 1.65 2 0.588 0.454 0.428- 8 1.64 6 1.64 3 0.315 0.352 0.669- 5 1.65 7 1.65 4 0.365 0.574 0.523- 7 1.64 8 1.65 5 0.333 0.216 0.578- 9 1.49 10 1.50 1 1.65 3 1.65 6 0.613 0.294 0.453- 11 1.49 12 1.49 2 1.64 1 1.64 7 0.298 0.516 0.661- 13 1.48 14 1.49 4 1.64 3 1.65 8 0.508 0.596 0.444- 16 1.48 17 1.48 2 1.64 4 1.65 9 0.335 0.101 0.673- 5 1.49 10 0.221 0.207 0.479- 5 1.50 11 0.664 0.235 0.327- 6 1.49 12 0.711 0.278 0.565- 6 1.49 13 0.154 0.551 0.659- 7 1.48 14 0.368 0.573 0.779- 7 1.49 15 0.315 0.918 0.475- 18 0.75 16 0.475 0.651 0.311- 8 1.48 17 0.595 0.689 0.522- 8 1.48 18 0.280 0.853 0.490- 15 0.75 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) 0.473820200 0.216287510 0.493474880 0.587543980 0.454445030 0.427569890 0.315328570 0.352132430 0.669283810 0.364683740 0.574400340 0.522999250 0.332877540 0.216001630 0.578462230 0.612762680 0.294433320 0.453498770 0.297949580 0.515997700 0.661198040 0.508105470 0.596497780 0.444476320 0.334806630 0.100706700 0.672744470 0.221363360 0.206682660 0.479240360 0.663537400 0.234581180 0.327141300 0.710958590 0.277743020 0.564626030 0.153649010 0.550505120 0.659139010 0.367833630 0.572565940 0.779488220 0.314689200 0.917550500 0.475306680 0.475170700 0.650768290 0.310862100 0.594626900 0.688693810 0.521979140 0.280378990 0.852524920 0.489567270 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) 0.47382020 0.21628751 0.49347488 0.58754398 0.45444503 0.42756989 0.31532857 0.35213243 0.66928381 0.36468374 0.57440034 0.52299925 0.33287754 0.21600163 0.57846223 0.61276268 0.29443332 0.45349877 0.29794958 0.51599770 0.66119804 0.50810547 0.59649778 0.44447632 0.33480663 0.10070670 0.67274447 0.22136336 0.20668266 0.47924036 0.66353740 0.23458118 0.32714130 0.71095859 0.27774302 0.56462603 0.15364901 0.55050512 0.65913901 0.36783363 0.57256594 0.77948822 0.31468920 0.91755050 0.47530668 0.47517070 0.65076829 0.31086210 0.59462690 0.68869381 0.52197914 0.28037899 0.85252492 0.48956727 position of ions in cartesian coordinates (Angst): 4.73820200 2.16287510 4.93474880 5.87543980 4.54445030 4.27569890 3.15328570 3.52132430 6.69283810 3.64683740 5.74400340 5.22999250 3.32877540 2.16001630 5.78462230 6.12762680 2.94433320 4.53498770 2.97949580 5.15997700 6.61198040 5.08105470 5.96497780 4.44476320 3.34806630 1.00706700 6.72744470 2.21363360 2.06682660 4.79240360 6.63537400 2.34581180 3.27141300 7.10958590 2.77743020 5.64626030 1.53649010 5.50505120 6.59139010 3.67833630 5.72565940 7.79488220 3.14689200 9.17550500 4.75306680 4.75170700 6.50768290 3.10862100 5.94626900 6.88693810 5.21979140 2.80378990 8.52524920 4.89567270 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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 1347 Maximum index for augmentation-charges 4062 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3741061E+03 (-0.1428243E+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 = 1074.99297503 -Hartree energ DENC = -2866.44342578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06997254 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00151605 eigenvalues EBANDS = -267.23972236 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.10613346 eV energy without entropy = 374.10461741 energy(sigma->0) = 374.10562811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3708475E+03 (-0.3593950E+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 = 1074.99297503 -Hartree energ DENC = -2866.44342578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06997254 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00866071 eigenvalues EBANDS = -638.09437177 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.25862871 eV energy without entropy = 3.24996800 energy(sigma->0) = 3.25574180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.9980308E+02 (-0.9949048E+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 = 1074.99297503 -Hartree energ DENC = -2866.44342578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06997254 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01397616 eigenvalues EBANDS = -737.90276978 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.54445385 eV energy without entropy = -96.55843001 energy(sigma->0) = -96.54911257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4683339E+01 (-0.4670976E+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 = 1074.99297503 -Hartree energ DENC = -2866.44342578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06997254 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01675326 eigenvalues EBANDS = -742.58888576 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.22779274 eV energy without entropy = -101.24454599 energy(sigma->0) = -101.23337716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9286902E-01 (-0.9282205E-01) number of electron 49.9999865 magnetization augmentation part 2.7013475 magnetization Broyden mixing: rms(total) = 0.22693E+01 rms(broyden)= 0.22684E+01 rms(prec ) = 0.27723E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.99297503 -Hartree energ DENC = -2866.44342578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06997254 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01649301 eigenvalues EBANDS = -742.68149454 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.32066176 eV energy without entropy = -101.33715477 energy(sigma->0) = -101.32615943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 714 total energy-change (2. order) : 0.8665731E+01 (-0.3088957E+01) number of electron 49.9999887 magnetization augmentation part 2.1321405 magnetization Broyden mixing: rms(total) = 0.11873E+01 rms(broyden)= 0.11869E+01 rms(prec ) = 0.13194E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1899 1.1899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.99297503 -Hartree energ DENC = -2968.22446268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.90984110 PAW double counting = 3155.23799529 -3093.62948905 entropy T*S EENTRO = 0.01850298 eigenvalues EBANDS = -637.59544445 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.65493061 eV energy without entropy = -92.67343358 energy(sigma->0) = -92.66109827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8656039E+00 (-0.1698403E+00) number of electron 49.9999889 magnetization augmentation part 2.0473001 magnetization Broyden mixing: rms(total) = 0.47964E+00 rms(broyden)= 0.47958E+00 rms(prec ) = 0.58293E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2799 1.1116 1.4482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.99297503 -Hartree energ DENC = -2994.43122365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.08740142 PAW double counting = 4865.14314827 -4803.66059151 entropy T*S EENTRO = 0.01601360 eigenvalues EBANDS = -612.57220108 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.78932672 eV energy without entropy = -91.80534032 energy(sigma->0) = -91.79466459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3743801E+00 (-0.5458996E-01) number of electron 49.9999888 magnetization augmentation part 2.0654236 magnetization Broyden mixing: rms(total) = 0.16103E+00 rms(broyden)= 0.16102E+00 rms(prec ) = 0.21923E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4724 2.1905 1.1133 1.1133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.99297503 -Hartree energ DENC = -3010.06305249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.40150116 PAW double counting = 5641.90029373 -5580.43087923 entropy T*S EENTRO = 0.01420801 eigenvalues EBANDS = -597.86514398 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.41494658 eV energy without entropy = -91.42915459 energy(sigma->0) = -91.41968258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.7917083E-01 (-0.1296404E-01) number of electron 49.9999888 magnetization augmentation part 2.0680089 magnetization Broyden mixing: rms(total) = 0.42037E-01 rms(broyden)= 0.42016E-01 rms(prec ) = 0.84352E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5895 2.4584 1.0995 1.0995 1.7004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.99297503 -Hartree energ DENC = -3025.56533548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39245023 PAW double counting = 5935.27228626 -5873.85513066 entropy T*S EENTRO = 0.01404109 eigenvalues EBANDS = -583.22221341 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33577575 eV energy without entropy = -91.34981685 energy(sigma->0) = -91.34045612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) : 0.8221083E-02 (-0.4603434E-02) number of electron 49.9999888 magnetization augmentation part 2.0570069 magnetization Broyden mixing: rms(total) = 0.30626E-01 rms(broyden)= 0.30614E-01 rms(prec ) = 0.52854E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6631 2.5095 2.5095 0.9550 1.1708 1.1708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.99297503 -Hartree energ DENC = -3035.57918783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79079492 PAW double counting = 5950.42279720 -5889.02178990 entropy T*S EENTRO = 0.01441873 eigenvalues EBANDS = -573.58271400 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32755467 eV energy without entropy = -91.34197339 energy(sigma->0) = -91.33236091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.5030087E-02 (-0.1508101E-02) number of electron 49.9999888 magnetization augmentation part 2.0653556 magnetization Broyden mixing: rms(total) = 0.15896E-01 rms(broyden)= 0.15886E-01 rms(prec ) = 0.30327E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6945 2.8724 2.0260 2.0260 0.9409 1.1510 1.1510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.99297503 -Hartree energ DENC = -3036.52859421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67827333 PAW double counting = 5863.27282411 -5801.82154652 entropy T*S EENTRO = 0.01438081 eigenvalues EBANDS = -572.57604850 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33258476 eV energy without entropy = -91.34696556 energy(sigma->0) = -91.33737836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.2841103E-02 (-0.3063273E-03) number of electron 49.9999888 magnetization augmentation part 2.0651869 magnetization Broyden mixing: rms(total) = 0.11193E-01 rms(broyden)= 0.11192E-01 rms(prec ) = 0.18895E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8400 3.8689 2.5293 2.1529 1.1689 1.1689 0.9338 1.0572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.99297503 -Hartree energ DENC = -3039.66792756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79100684 PAW double counting = 5888.12967676 -5826.67818195 entropy T*S EENTRO = 0.01435017 eigenvalues EBANDS = -569.55247633 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33542586 eV energy without entropy = -91.34977603 energy(sigma->0) = -91.34020925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.3804400E-02 (-0.2778407E-03) number of electron 49.9999888 magnetization augmentation part 2.0610828 magnetization Broyden mixing: rms(total) = 0.59294E-02 rms(broyden)= 0.59233E-02 rms(prec ) = 0.95724E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8828 4.4932 2.5848 2.0983 1.6403 1.1505 1.1505 0.9722 0.9722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.99297503 -Hartree energ DENC = -3041.53262163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81997602 PAW double counting = 5893.05054223 -5831.60375887 entropy T*S EENTRO = 0.01442916 eigenvalues EBANDS = -567.71592339 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33923026 eV energy without entropy = -91.35365942 energy(sigma->0) = -91.34403998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.3301978E-02 (-0.1008514E-03) number of electron 49.9999888 magnetization augmentation part 2.0631528 magnetization Broyden mixing: rms(total) = 0.29386E-02 rms(broyden)= 0.29359E-02 rms(prec ) = 0.49393E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9778 5.7425 2.7089 2.3983 1.7695 1.1193 1.1193 0.9194 1.0114 1.0114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.99297503 -Hartree energ DENC = -3041.59929772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79805261 PAW double counting = 5889.83096466 -5828.37988326 entropy T*S EENTRO = 0.01447477 eigenvalues EBANDS = -567.63496952 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34253224 eV energy without entropy = -91.35700701 energy(sigma->0) = -91.34735716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1219242E-02 (-0.1728000E-04) number of electron 49.9999888 magnetization augmentation part 2.0626761 magnetization Broyden mixing: rms(total) = 0.17665E-02 rms(broyden)= 0.17660E-02 rms(prec ) = 0.30495E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9663 6.1236 2.7650 2.1402 2.1402 0.9542 0.9542 1.1586 1.1586 1.1340 1.1340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.99297503 -Hartree energ DENC = -3041.88951544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80874353 PAW double counting = 5893.67846014 -5832.23022828 entropy T*S EENTRO = 0.01446602 eigenvalues EBANDS = -567.35380367 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34375148 eV energy without entropy = -91.35821750 energy(sigma->0) = -91.34857348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.1039333E-02 (-0.1564061E-04) number of electron 49.9999888 magnetization augmentation part 2.0627431 magnetization Broyden mixing: rms(total) = 0.10881E-02 rms(broyden)= 0.10869E-02 rms(prec ) = 0.17924E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0409 6.9224 3.2909 2.5516 1.9950 1.4258 1.1569 1.1569 0.9529 0.9529 1.0224 1.0224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.99297503 -Hartree energ DENC = -3041.79112657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80036743 PAW double counting = 5889.72785556 -5828.27820234 entropy T*S EENTRO = 0.01442244 eigenvalues EBANDS = -567.44623355 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34479081 eV energy without entropy = -91.35921325 energy(sigma->0) = -91.34959829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3545669E-03 (-0.2989459E-05) number of electron 49.9999888 magnetization augmentation part 2.0626420 magnetization Broyden mixing: rms(total) = 0.10145E-02 rms(broyden)= 0.10144E-02 rms(prec ) = 0.13880E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0111 7.1159 3.4443 2.5746 2.0618 1.7079 1.1477 1.1477 0.9165 0.9488 0.9488 1.0600 1.0600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.99297503 -Hartree energ DENC = -3041.82982549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80260718 PAW double counting = 5891.07558571 -5829.62652458 entropy T*S EENTRO = 0.01443466 eigenvalues EBANDS = -567.40954907 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34514538 eV energy without entropy = -91.35958003 energy(sigma->0) = -91.34995693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) :-0.1467110E-03 (-0.2093867E-05) number of electron 49.9999888 magnetization augmentation part 2.0626694 magnetization Broyden mixing: rms(total) = 0.45856E-03 rms(broyden)= 0.45812E-03 rms(prec ) = 0.65485E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0886 7.4630 4.1990 2.5414 2.5414 1.7712 1.1142 1.1142 1.1519 1.1519 1.1847 0.9932 0.9626 0.9626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.99297503 -Hartree energ DENC = -3041.79922524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80111720 PAW double counting = 5889.98546574 -5828.53615718 entropy T*S EENTRO = 0.01445134 eigenvalues EBANDS = -567.43907018 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34529209 eV energy without entropy = -91.35974343 energy(sigma->0) = -91.35010920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 474 total energy-change (2. order) :-0.1107527E-03 (-0.1236260E-05) number of electron 49.9999888 magnetization augmentation part 2.0626429 magnetization Broyden mixing: rms(total) = 0.31146E-03 rms(broyden)= 0.31130E-03 rms(prec ) = 0.41521E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0499 7.6244 4.4420 2.6545 2.5011 1.8773 1.0872 1.0872 1.1572 1.1572 1.2631 0.9684 0.9684 0.9553 0.9553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.99297503 -Hartree energ DENC = -3041.77644232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80011289 PAW double counting = 5889.76573949 -5828.31642632 entropy T*S EENTRO = 0.01444902 eigenvalues EBANDS = -567.46096183 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34540284 eV energy without entropy = -91.35985186 energy(sigma->0) = -91.35021918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.2037045E-04 (-0.2173337E-06) number of electron 49.9999888 magnetization augmentation part 2.0625910 magnetization Broyden mixing: rms(total) = 0.17315E-03 rms(broyden)= 0.17311E-03 rms(prec ) = 0.24836E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1145 7.8600 4.7485 2.7037 2.7037 1.7835 1.7835 1.1297 1.1297 1.5853 1.1610 1.1610 1.1435 0.9282 0.9483 0.9483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.99297503 -Hartree energ DENC = -3041.78856183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80093498 PAW double counting = 5890.18750354 -5828.73836473 entropy T*S EENTRO = 0.01444785 eigenvalues EBANDS = -567.44950925 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34542321 eV energy without entropy = -91.35987106 energy(sigma->0) = -91.35023916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 406 total energy-change (2. order) :-0.1962745E-04 (-0.3534429E-06) number of electron 49.9999888 magnetization augmentation part 2.0625411 magnetization Broyden mixing: rms(total) = 0.15735E-03 rms(broyden)= 0.15722E-03 rms(prec ) = 0.20298E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0542 7.9425 4.9584 2.9980 2.6172 2.1193 1.8938 1.1355 1.1355 1.1636 1.1636 1.1175 1.1175 0.9393 0.9393 0.8133 0.8133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.99297503 -Hartree energ DENC = -3041.79484711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80129774 PAW double counting = 5890.21995496 -5828.77094145 entropy T*S EENTRO = 0.01444338 eigenvalues EBANDS = -567.44347658 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34544284 eV energy without entropy = -91.35988622 energy(sigma->0) = -91.35025730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.9253840E-06 (-0.6775944E-07) number of electron 49.9999888 magnetization augmentation part 2.0625411 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.99297503 -Hartree energ DENC = -3041.79398603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80124049 PAW double counting = 5890.25973836 -5828.81068834 entropy T*S EENTRO = 0.01444352 eigenvalues EBANDS = -567.44431799 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34544376 eV energy without entropy = -91.35988728 energy(sigma->0) = -91.35025827 -------------------------------------------------------------------------------------------------------- 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 -79.7120 2 -79.7707 3 -79.7121 4 -79.7614 5 -93.1534 6 -93.1671 7 -93.1691 8 -93.1680 9 -39.6517 10 -39.6248 11 -39.6409 12 -39.6274 13 -39.7491 14 -39.7165 15 -40.4591 16 -39.7182 17 -39.7094 18 -40.4589 E-fermi : -5.7017 XC(G=0): -2.5958 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3351 2.00000 2 -23.8127 2.00000 3 -23.8043 2.00000 4 -23.2650 2.00000 5 -14.3196 2.00000 6 -13.1198 2.00000 7 -13.0630 2.00000 8 -11.1156 2.00000 9 -10.2759 2.00000 10 -9.6039 2.00000 11 -9.3184 2.00000 12 -9.2201 2.00000 13 -9.1830 2.00000 14 -9.0693 2.00000 15 -8.7630 2.00000 16 -8.6490 2.00000 17 -8.1746 2.00000 18 -7.5899 2.00000 19 -7.5665 2.00000 20 -7.2766 2.00000 21 -7.0801 2.00000 22 -6.8808 2.00000 23 -6.1975 2.00254 24 -6.1590 2.00570 25 -5.8647 1.98760 26 0.1593 0.00000 27 0.3839 0.00000 28 0.5402 0.00000 29 0.5487 0.00000 30 0.7480 0.00000 31 1.3055 0.00000 32 1.3786 0.00000 33 1.5311 0.00000 34 1.5504 0.00000 35 1.7658 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3356 2.00000 2 -23.8133 2.00000 3 -23.8048 2.00000 4 -23.2655 2.00000 5 -14.3199 2.00000 6 -13.1200 2.00000 7 -13.0635 2.00000 8 -11.1161 2.00000 9 -10.2743 2.00000 10 -9.6055 2.00000 11 -9.3182 2.00000 12 -9.2217 2.00000 13 -9.1835 2.00000 14 -9.0697 2.00000 15 -8.7630 2.00000 16 -8.6497 2.00000 17 -8.1754 2.00000 18 -7.5904 2.00000 19 -7.5681 2.00000 20 -7.2771 2.00000 21 -7.0806 2.00000 22 -6.8818 2.00000 23 -6.1984 2.00249 24 -6.1575 2.00586 25 -5.8702 2.00043 26 0.2916 0.00000 27 0.3435 0.00000 28 0.5108 0.00000 29 0.7187 0.00000 30 0.7459 0.00000 31 0.9661 0.00000 32 1.3657 0.00000 33 1.5377 0.00000 34 1.6418 0.00000 35 1.7393 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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--------------------------------------------------- free energy TOTEN = -91.3454437647 eV energy without entropy= -91.3598872818 energy(sigma->0) = -91.35025827 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.974 0.005 4.214 2 1.233 2.983 0.004 4.220 3 1.237 2.969 0.005 4.211 4 1.237 2.970 0.005 4.213 5 0.672 0.951 0.304 1.926 6 0.670 0.952 0.308 1.930 7 0.674 0.958 0.304 1.936 8 0.673 0.958 0.308 1.939 9 0.152 0.001 0.000 0.152 10 0.151 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.158 0.001 0.000 0.159 16 0.153 0.001 0.000 0.154 17 0.153 0.001 0.000 0.153 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.16 15.72 1.24 26.13 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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): 157.482 User time (sec): 156.610 System time (sec): 0.872 Elapsed time (sec): 157.614 Maximum memory used (kb): 897212. Average memory used (kb): N/A Minor page faults: 167284 Major page faults: 0 Voluntary context switches: 2148