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 07:50:45 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 0.463 0.259 0.479- 5 1.64 6 1.64 2 0.556 0.478 0.349- 6 1.64 8 1.65 3 0.322 0.371 0.681- 5 1.64 7 1.65 4 0.271 0.635 0.624- 18 0.97 7 1.65 5 0.327 0.250 0.571- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.596 0.338 0.426- 11 1.49 12 1.49 1 1.64 2 1.64 7 0.254 0.512 0.733- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.540 0.641 0.359- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.331 0.120 0.645- 5 1.49 10 0.209 0.259 0.480- 5 1.49 11 0.664 0.251 0.327- 6 1.49 12 0.683 0.371 0.543- 6 1.49 13 0.107 0.494 0.749- 7 1.49 14 0.322 0.545 0.862- 7 1.49 15 0.406 0.680 0.308- 8 1.49 16 0.648 0.707 0.279- 8 1.49 17 0.553 0.686 0.502- 8 1.50 18 0.359 0.675 0.614- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.462723820 0.258997080 0.479305820 0.555520630 0.477666110 0.349335990 0.322012320 0.371024680 0.681324830 0.270769720 0.634981560 0.624415320 0.327229890 0.249729460 0.570768850 0.596216270 0.338288500 0.425959280 0.253768620 0.511944290 0.733445900 0.540289100 0.641268310 0.358966350 0.331101820 0.120376290 0.644529050 0.208771390 0.259039760 0.480364190 0.663939400 0.250676200 0.326995920 0.683222270 0.371000060 0.542701240 0.106894150 0.493916140 0.748537660 0.321975110 0.545201980 0.861702810 0.405924500 0.680365500 0.307666120 0.648118400 0.706631310 0.279444240 0.552938380 0.686174350 0.501767400 0.358670110 0.675236160 0.613826920 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) 0.46272382 0.25899708 0.47930582 0.55552063 0.47766611 0.34933599 0.32201232 0.37102468 0.68132483 0.27076972 0.63498156 0.62441532 0.32722989 0.24972946 0.57076885 0.59621627 0.33828850 0.42595928 0.25376862 0.51194429 0.73344590 0.54028910 0.64126831 0.35896635 0.33110182 0.12037629 0.64452905 0.20877139 0.25903976 0.48036419 0.66393940 0.25067620 0.32699592 0.68322227 0.37100006 0.54270124 0.10689415 0.49391614 0.74853766 0.32197511 0.54520198 0.86170281 0.40592450 0.68036550 0.30766612 0.64811840 0.70663131 0.27944424 0.55293838 0.68617435 0.50176740 0.35867011 0.67523616 0.61382692 position of ions in cartesian coordinates (Angst): 4.62723820 2.58997080 4.79305820 5.55520630 4.77666110 3.49335990 3.22012320 3.71024680 6.81324830 2.70769720 6.34981560 6.24415320 3.27229890 2.49729460 5.70768850 5.96216270 3.38288500 4.25959280 2.53768620 5.11944290 7.33445900 5.40289100 6.41268310 3.58966350 3.31101820 1.20376290 6.44529050 2.08771390 2.59039760 4.80364190 6.63939400 2.50676200 3.26995920 6.83222270 3.71000060 5.42701240 1.06894150 4.93916140 7.48537660 3.21975110 5.45201980 8.61702810 4.05924500 6.80365500 3.07666120 6.48118400 7.06631310 2.79444240 5.52938380 6.86174350 5.01767400 3.58670110 6.75236160 6.13826920 -------------------------------------------------------------------------------------------------------- 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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 1339 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 : 624 total energy-change (2. order) : 0.3652752E+03 (-0.1429674E+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 = 832.62797272 -Hartree energ DENC = -2627.65511636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82053235 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00185387 eigenvalues EBANDS = -272.24491004 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.27515053 eV energy without entropy = 365.27329666 energy(sigma->0) = 365.27453258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3620418E+03 (-0.3488965E+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 = 832.62797272 -Hartree energ DENC = -2627.65511636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82053235 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00288763 eigenvalues EBANDS = -634.28772699 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.23336734 eV energy without entropy = 3.23047971 energy(sigma->0) = 3.23240480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.9869542E+02 (-0.9835058E+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 = 832.62797272 -Hartree energ DENC = -2627.65511636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82053235 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02057080 eigenvalues EBANDS = -733.00082940 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.46205189 eV energy without entropy = -95.48262269 energy(sigma->0) = -95.46890883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4749695E+01 (-0.4737384E+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 = 832.62797272 -Hartree energ DENC = -2627.65511636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82053235 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03045518 eigenvalues EBANDS = -737.76040860 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.21174672 eV energy without entropy = -100.24220189 energy(sigma->0) = -100.22189844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9373769E-01 (-0.9369251E-01) number of electron 50.0000081 magnetization augmentation part 2.6713559 magnetization Broyden mixing: rms(total) = 0.22175E+01 rms(broyden)= 0.22165E+01 rms(prec ) = 0.27279E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.62797272 -Hartree energ DENC = -2627.65511636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82053235 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03000458 eigenvalues EBANDS = -737.85369569 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.30548441 eV energy without entropy = -100.33548898 energy(sigma->0) = -100.31548593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8615041E+01 (-0.3103438E+01) number of electron 50.0000068 magnetization augmentation part 2.1073706 magnetization Broyden mixing: rms(total) = 0.11660E+01 rms(broyden)= 0.11656E+01 rms(prec ) = 0.12980E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1649 1.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.62797272 -Hartree energ DENC = -2730.60571136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.58599834 PAW double counting = 3099.39709572 -3037.80712157 entropy T*S EENTRO = 0.02199344 eigenvalues EBANDS = -631.54582162 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.69044313 eV energy without entropy = -91.71243657 energy(sigma->0) = -91.69777428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.7991472E+00 (-0.1828343E+00) number of electron 50.0000067 magnetization augmentation part 2.0209024 magnetization Broyden mixing: rms(total) = 0.48390E+00 rms(broyden)= 0.48384E+00 rms(prec ) = 0.58925E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2606 1.1422 1.3790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.62797272 -Hartree energ DENC = -2756.52056000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.66059965 PAW double counting = 4712.92606068 -4651.44126147 entropy T*S EENTRO = 0.01987023 eigenvalues EBANDS = -606.79912891 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.89129590 eV energy without entropy = -90.91116613 energy(sigma->0) = -90.89791931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3761718E+00 (-0.5512926E-01) number of electron 50.0000067 magnetization augmentation part 2.0441603 magnetization Broyden mixing: rms(total) = 0.16806E+00 rms(broyden)= 0.16804E+00 rms(prec ) = 0.22761E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4682 2.2049 1.0999 1.0999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.62797272 -Hartree energ DENC = -2771.31922123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.89367913 PAW double counting = 5421.75497499 -5360.27024256 entropy T*S EENTRO = 0.01830329 eigenvalues EBANDS = -592.85574168 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.51512414 eV energy without entropy = -90.53342744 energy(sigma->0) = -90.52122524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8365821E-01 (-0.1341456E-01) number of electron 50.0000067 magnetization augmentation part 2.0472650 magnetization Broyden mixing: rms(total) = 0.42334E-01 rms(broyden)= 0.42312E-01 rms(prec ) = 0.83575E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5348 2.3934 1.1063 1.1063 1.5332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.62797272 -Hartree energ DENC = -2787.22871110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.92682700 PAW double counting = 5730.40861378 -5668.97960349 entropy T*S EENTRO = 0.01753769 eigenvalues EBANDS = -577.83925373 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43146593 eV energy without entropy = -90.44900362 energy(sigma->0) = -90.43731183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.4700020E-02 (-0.4675045E-02) number of electron 50.0000066 magnetization augmentation part 2.0361852 magnetization Broyden mixing: rms(total) = 0.31941E-01 rms(broyden)= 0.31928E-01 rms(prec ) = 0.53450E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5494 2.2940 2.2940 0.9165 1.1213 1.1213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.62797272 -Hartree energ DENC = -2796.01120851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30164067 PAW double counting = 5767.42443974 -5706.00982928 entropy T*S EENTRO = 0.01714988 eigenvalues EBANDS = -569.41208232 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42676591 eV energy without entropy = -90.44391579 energy(sigma->0) = -90.43248254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3920198E-02 (-0.7041594E-03) number of electron 50.0000066 magnetization augmentation part 2.0390239 magnetization Broyden mixing: rms(total) = 0.12884E-01 rms(broyden)= 0.12883E-01 rms(prec ) = 0.31134E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5513 2.6717 1.9399 1.0168 1.2107 1.2343 1.2343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.62797272 -Hartree energ DENC = -2796.70623895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.23729038 PAW double counting = 5712.00462490 -5650.55587322 entropy T*S EENTRO = 0.01681063 eigenvalues EBANDS = -568.69042376 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43068611 eV energy without entropy = -90.44749674 energy(sigma->0) = -90.43628965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.3577209E-02 (-0.7100930E-03) number of electron 50.0000066 magnetization augmentation part 2.0435974 magnetization Broyden mixing: rms(total) = 0.13508E-01 rms(broyden)= 0.13497E-01 rms(prec ) = 0.23300E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5091 2.6222 2.5805 0.9520 1.1190 1.1190 1.0854 1.0854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.62797272 -Hartree energ DENC = -2799.07354374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30828615 PAW double counting = 5711.63268491 -5650.17154924 entropy T*S EENTRO = 0.01639341 eigenvalues EBANDS = -566.40965873 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43426332 eV energy without entropy = -90.45065673 energy(sigma->0) = -90.43972779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.2399152E-02 (-0.1743320E-03) number of electron 50.0000066 magnetization augmentation part 2.0416133 magnetization Broyden mixing: rms(total) = 0.74438E-02 rms(broyden)= 0.74421E-02 rms(prec ) = 0.14490E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6329 3.2463 2.5780 1.9551 0.9266 1.0861 1.0861 1.0925 1.0925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.62797272 -Hartree energ DENC = -2799.99686952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30326929 PAW double counting = 5696.22538953 -5634.76374806 entropy T*S EENTRO = 0.01638926 eigenvalues EBANDS = -565.48421689 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43666247 eV energy without entropy = -90.45305173 energy(sigma->0) = -90.44212556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3088582E-02 (-0.1372055E-03) number of electron 50.0000066 magnetization augmentation part 2.0402815 magnetization Broyden mixing: rms(total) = 0.64049E-02 rms(broyden)= 0.64017E-02 rms(prec ) = 0.96944E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7075 4.3770 2.4164 2.4164 1.1415 1.1415 1.0602 0.8901 0.9624 0.9624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.62797272 -Hartree energ DENC = -2801.37814594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33558629 PAW double counting = 5704.54098402 -5643.07960598 entropy T*S EENTRO = 0.01624327 eigenvalues EBANDS = -564.13793663 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43975105 eV energy without entropy = -90.45599432 energy(sigma->0) = -90.44516548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1797628E-02 (-0.3430496E-04) number of electron 50.0000066 magnetization augmentation part 2.0392541 magnetization Broyden mixing: rms(total) = 0.52409E-02 rms(broyden)= 0.52399E-02 rms(prec ) = 0.74909E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7447 4.9921 2.5714 2.4441 1.0651 1.0651 1.3186 1.0739 1.0739 0.9211 0.9211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.62797272 -Hartree energ DENC = -2801.91832771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35143352 PAW double counting = 5709.35575654 -5647.89717654 entropy T*S EENTRO = 0.01613806 eigenvalues EBANDS = -563.61249648 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44154868 eV energy without entropy = -90.45768675 energy(sigma->0) = -90.44692804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1420715E-02 (-0.9656552E-04) number of electron 50.0000066 magnetization augmentation part 2.0414425 magnetization Broyden mixing: rms(total) = 0.35540E-02 rms(broyden)= 0.35486E-02 rms(prec ) = 0.49822E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8653 6.0676 2.9589 2.5586 1.8392 1.0150 1.0150 1.1171 1.1171 0.9787 0.9787 0.8719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.62797272 -Hartree energ DENC = -2801.82561711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33563569 PAW double counting = 5703.27235301 -5641.80911493 entropy T*S EENTRO = 0.01609191 eigenvalues EBANDS = -563.69544188 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44296940 eV energy without entropy = -90.45906131 energy(sigma->0) = -90.44833337 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.7693980E-03 (-0.1297881E-04) number of electron 50.0000066 magnetization augmentation part 2.0414688 magnetization Broyden mixing: rms(total) = 0.31931E-02 rms(broyden)= 0.31929E-02 rms(prec ) = 0.40006E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8745 6.5077 3.0907 2.4224 2.2435 1.0303 1.0303 1.1410 1.1410 0.9969 0.9969 0.9996 0.8934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.62797272 -Hartree energ DENC = -2801.86537078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33345430 PAW double counting = 5704.14136056 -5642.67842553 entropy T*S EENTRO = 0.01611373 eigenvalues EBANDS = -563.65399499 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44373879 eV energy without entropy = -90.45985253 energy(sigma->0) = -90.44911004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3014089E-03 (-0.1032249E-04) number of electron 50.0000066 magnetization augmentation part 2.0412472 magnetization Broyden mixing: rms(total) = 0.13205E-02 rms(broyden)= 0.13192E-02 rms(prec ) = 0.17158E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9400 6.9638 3.5761 2.4398 2.4398 1.6929 1.0571 1.0571 1.1334 1.1334 0.9831 0.9831 0.8803 0.8803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.62797272 -Hartree energ DENC = -2801.82734275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33035768 PAW double counting = 5705.08716242 -5643.62373056 entropy T*S EENTRO = 0.01611342 eigenvalues EBANDS = -563.68972432 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44404020 eV energy without entropy = -90.46015362 energy(sigma->0) = -90.44941134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.1593347E-03 (-0.5457405E-05) number of electron 50.0000066 magnetization augmentation part 2.0406496 magnetization Broyden mixing: rms(total) = 0.84304E-03 rms(broyden)= 0.84192E-03 rms(prec ) = 0.10404E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9244 7.1833 3.9536 2.6478 2.2024 1.8199 1.0408 1.0408 1.1198 1.1198 1.0883 1.0883 0.9800 0.8279 0.8279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.62797272 -Hartree energ DENC = -2801.87526771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33392626 PAW double counting = 5707.90308070 -5646.44058742 entropy T*S EENTRO = 0.01610802 eigenvalues EBANDS = -563.64458329 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44419954 eV energy without entropy = -90.46030756 energy(sigma->0) = -90.44956888 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.3333903E-04 (-0.4055109E-06) number of electron 50.0000066 magnetization augmentation part 2.0406162 magnetization Broyden mixing: rms(total) = 0.92670E-03 rms(broyden)= 0.92660E-03 rms(prec ) = 0.11360E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9640 7.6031 4.1444 2.5391 2.2822 2.2822 1.0719 1.0719 1.3466 1.1306 1.1306 1.1162 1.1162 0.9213 0.8517 0.8517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.62797272 -Hartree energ DENC = -2801.87741004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33418566 PAW double counting = 5707.66281723 -5646.20049763 entropy T*S EENTRO = 0.01611866 eigenvalues EBANDS = -563.64257067 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44423288 eV energy without entropy = -90.46035153 energy(sigma->0) = -90.44960576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 409 total energy-change (2. order) :-0.3765071E-04 (-0.7696064E-06) number of electron 50.0000066 magnetization augmentation part 2.0406333 magnetization Broyden mixing: rms(total) = 0.55501E-03 rms(broyden)= 0.55490E-03 rms(prec ) = 0.70686E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9328 7.6320 4.3376 2.8009 2.8009 2.1211 1.4668 1.0631 1.0631 1.0514 1.0514 1.1049 1.1049 0.9225 0.8296 0.8296 0.7449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.62797272 -Hartree energ DENC = -2801.86477977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33381590 PAW double counting = 5706.37590580 -5644.91362187 entropy T*S EENTRO = 0.01611994 eigenvalues EBANDS = -563.65483444 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44427053 eV energy without entropy = -90.46039047 energy(sigma->0) = -90.44964384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.7298729E-05 (-0.6897184E-06) number of electron 50.0000066 magnetization augmentation part 2.0406333 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.62797272 -Hartree energ DENC = -2801.85244080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33311000 PAW double counting = 5706.04350502 -5644.58099848 entropy T*S EENTRO = 0.01611192 eigenvalues EBANDS = -563.66668941 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44427783 eV energy without entropy = -90.46038975 energy(sigma->0) = -90.44964847 -------------------------------------------------------------------------------------------------------- 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 -79.6952 2 -79.7366 3 -79.6314 4 -79.6156 5 -93.1000 6 -93.1428 7 -92.9711 8 -92.9020 9 -39.6194 10 -39.6045 11 -39.6805 12 -39.6510 13 -39.6233 14 -39.5802 15 -39.7975 16 -39.8318 17 -39.9513 18 -43.8855 E-fermi : -5.8069 XC(G=0): -2.6608 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1900 2.00000 2 -24.0150 2.00000 3 -23.6750 2.00000 4 -23.3360 2.00000 5 -14.1145 2.00000 6 -13.3809 2.00000 7 -12.6447 2.00000 8 -11.6006 2.00000 9 -10.6020 2.00000 10 -9.7070 2.00000 11 -9.4597 2.00000 12 -9.2530 2.00000 13 -9.0449 2.00000 14 -8.6092 2.00000 15 -8.4509 2.00000 16 -8.2193 2.00000 17 -7.9256 2.00000 18 -7.7463 2.00000 19 -7.1475 2.00000 20 -6.8666 2.00000 21 -6.7397 2.00000 22 -6.5649 2.00000 23 -6.3407 2.00105 24 -6.2182 2.01327 25 -5.9691 1.98572 26 -0.0281 0.00000 27 0.0316 0.00000 28 0.5362 0.00000 29 0.6657 0.00000 30 0.7156 0.00000 31 1.0808 0.00000 32 1.3712 0.00000 33 1.4949 0.00000 34 1.6292 0.00000 35 1.6388 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1906 2.00000 2 -24.0155 2.00000 3 -23.6755 2.00000 4 -23.3364 2.00000 5 -14.1147 2.00000 6 -13.3812 2.00000 7 -12.6453 2.00000 8 -11.6010 2.00000 9 -10.6016 2.00000 10 -9.7068 2.00000 11 -9.4624 2.00000 12 -9.2532 2.00000 13 -9.0446 2.00000 14 -8.6096 2.00000 15 -8.4510 2.00000 16 -8.2189 2.00000 17 -7.9266 2.00000 18 -7.7472 2.00000 19 -7.1498 2.00000 20 -6.8683 2.00000 21 -6.7403 2.00000 22 -6.5660 2.00000 23 -6.3437 2.00098 24 -6.2120 2.01471 25 -5.9749 1.99914 26 0.0142 0.00000 27 0.1113 0.00000 28 0.5794 0.00000 29 0.6726 0.00000 30 0.7773 0.00000 31 0.9339 0.00000 32 1.2228 0.00000 33 1.4252 0.00000 34 1.6342 0.00000 35 1.6825 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.273E+02 0.161E+03 0.557E+02 0.280E+02 -.175E+03 -.635E+02 -.525E+00 0.139E+02 0.766E+01 -.357E-03 -.923E-03 0.246E-03 -.513E+02 -.340E+02 0.143E+03 0.464E+02 0.286E+02 -.160E+03 0.492E+01 0.540E+01 0.173E+02 0.637E-03 0.293E-03 -.126E-02 0.138E+02 0.610E+02 -.139E+03 -.176E+01 -.643E+02 0.151E+03 -.120E+02 0.333E+01 -.120E+02 -.376E-04 -.333E-03 0.373E-03 0.101E+03 -.161E+03 0.308E+02 -.134E+03 0.169E+03 -.478E+02 0.332E+02 -.774E+01 0.169E+02 -.164E-02 0.101E-02 -.684E-04 0.105E+03 0.136E+03 0.138E+01 -.108E+03 -.138E+03 -.165E+01 0.272E+01 0.228E+01 0.306E+00 -.419E-03 -.470E-03 0.309E-03 -.155E+03 0.668E+02 0.156E+02 0.159E+03 -.676E+02 -.149E+02 -.378E+01 0.822E+00 -.607E+00 0.424E-03 0.706E-04 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SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4442778265 eV energy without entropy= -90.4603897467 energy(sigma->0) = -90.44964847 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.234 2.980 0.005 4.218 2 1.234 2.974 0.005 4.213 3 1.236 2.973 0.005 4.213 4 1.246 2.944 0.010 4.200 5 0.670 0.956 0.309 1.935 6 0.670 0.955 0.308 1.933 7 0.674 0.959 0.298 1.932 8 0.687 0.977 0.204 1.868 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.150 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.17 15.73 1.14 26.04 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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): 159.082 User time (sec): 158.263 System time (sec): 0.820 Elapsed time (sec): 159.249 Maximum memory used (kb): 893656. Average memory used (kb): N/A Minor page faults: 161050 Major page faults: 0 Voluntary context switches: 2065