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 2024.09.29 23:47:25 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 0.468 0.237 0.476- 5 1.64 6 1.64 2 0.543 0.475 0.375- 6 1.64 8 1.65 3 0.331 0.375 0.662- 5 1.64 7 1.64 4 0.281 0.636 0.599- 18 0.96 7 1.66 5 0.330 0.244 0.564- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.596 0.331 0.432- 11 1.49 12 1.49 2 1.64 1 1.64 7 0.267 0.517 0.715- 13 1.48 14 1.49 3 1.64 4 1.66 8 0.530 0.639 0.380- 16 1.49 15 1.49 17 1.50 2 1.65 9 0.323 0.123 0.650- 5 1.49 10 0.213 0.252 0.472- 5 1.49 11 0.666 0.260 0.322- 6 1.49 12 0.683 0.354 0.550- 6 1.49 13 0.121 0.496 0.737- 7 1.48 14 0.340 0.557 0.838- 7 1.49 15 0.387 0.678 0.357- 8 1.49 16 0.616 0.698 0.274- 8 1.49 17 0.577 0.691 0.512- 8 1.50 18 0.339 0.710 0.616- 4 0.96 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.468321860 0.236594180 0.476240230 0.542754770 0.474771490 0.374517220 0.330825580 0.375445680 0.662036180 0.280859730 0.635754340 0.599482950 0.329684640 0.243876260 0.564156450 0.595552440 0.330745140 0.431604430 0.266615150 0.517014810 0.714860630 0.529591410 0.638866880 0.380086460 0.323266300 0.122555470 0.649690060 0.213432120 0.251519170 0.471711090 0.666299970 0.260206650 0.321694090 0.682657490 0.354408950 0.550240980 0.121364510 0.496417300 0.737007780 0.339934120 0.556964460 0.838395560 0.387409000 0.678335930 0.357019610 0.615573180 0.697832550 0.273904500 0.576984990 0.691083670 0.512420420 0.338958880 0.710125040 0.615989350 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) 0.46832186 0.23659418 0.47624023 0.54275477 0.47477149 0.37451722 0.33082558 0.37544568 0.66203618 0.28085973 0.63575434 0.59948295 0.32968464 0.24387626 0.56415645 0.59555244 0.33074514 0.43160443 0.26661515 0.51701481 0.71486063 0.52959141 0.63886688 0.38008646 0.32326630 0.12255547 0.64969006 0.21343212 0.25151917 0.47171109 0.66629997 0.26020665 0.32169409 0.68265749 0.35440895 0.55024098 0.12136451 0.49641730 0.73700778 0.33993412 0.55696446 0.83839556 0.38740900 0.67833593 0.35701961 0.61557318 0.69783255 0.27390450 0.57698499 0.69108367 0.51242042 0.33895888 0.71012504 0.61598935 position of ions in cartesian coordinates (Angst): 4.68321860 2.36594180 4.76240230 5.42754770 4.74771490 3.74517220 3.30825580 3.75445680 6.62036180 2.80859730 6.35754340 5.99482950 3.29684640 2.43876260 5.64156450 5.95552440 3.30745140 4.31604430 2.66615150 5.17014810 7.14860630 5.29591410 6.38866880 3.80086460 3.23266300 1.22555470 6.49690060 2.13432120 2.51519170 4.71711090 6.66299970 2.60206650 3.21694090 6.82657490 3.54408950 5.50240980 1.21364510 4.96417300 7.37007780 3.39934120 5.56964460 8.38395560 3.87409000 6.78335930 3.57019610 6.15573180 6.97832550 2.73904500 5.76984990 6.91083670 5.12420420 3.38958880 7.10125040 6.15989350 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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 1336 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 : 632 total energy-change (2. order) : 0.3652781E+03 (-0.1432975E+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 = 909.55683198 -Hartree energ DENC = -2703.44087382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92952273 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00278543 eigenvalues EBANDS = -273.48937150 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.27814196 eV energy without entropy = 365.28092738 energy(sigma->0) = 365.27907043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) :-0.3611700E+03 (-0.3464626E+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 = 909.55683198 -Hartree energ DENC = -2703.44087382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92952273 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00430831 eigenvalues EBANDS = -634.66650776 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.10809943 eV energy without entropy = 4.10379112 energy(sigma->0) = 4.10666332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.9981931E+02 (-0.9948693E+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 = 909.55683198 -Hartree energ DENC = -2703.44087382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92952273 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01859730 eigenvalues EBANDS = -734.50010659 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.71121040 eV energy without entropy = -95.72980771 energy(sigma->0) = -95.71740951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4476309E+01 (-0.4465916E+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 = 909.55683198 -Hartree energ DENC = -2703.44087382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92952273 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02645426 eigenvalues EBANDS = -738.98427298 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.18751984 eV energy without entropy = -100.21397410 energy(sigma->0) = -100.19633792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8649995E-01 (-0.8645685E-01) number of electron 49.9999959 magnetization augmentation part 2.6754762 magnetization Broyden mixing: rms(total) = 0.22234E+01 rms(broyden)= 0.22224E+01 rms(prec ) = 0.27344E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.55683198 -Hartree energ DENC = -2703.44087382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92952273 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02597736 eigenvalues EBANDS = -739.07029603 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.27401979 eV energy without entropy = -100.29999715 energy(sigma->0) = -100.28267891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8625567E+01 (-0.3102866E+01) number of electron 49.9999967 magnetization augmentation part 2.1139963 magnetization Broyden mixing: rms(total) = 0.11698E+01 rms(broyden)= 0.11694E+01 rms(prec ) = 0.13039E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1682 1.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.55683198 -Hartree energ DENC = -2806.58631921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.67915354 PAW double counting = 3104.20955999 -3042.62661193 entropy T*S EENTRO = 0.02032087 eigenvalues EBANDS = -632.53653962 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.64845319 eV energy without entropy = -91.66877406 energy(sigma->0) = -91.65522681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8218698E+00 (-0.1841464E+00) number of electron 49.9999968 magnetization augmentation part 2.0254332 magnetization Broyden mixing: rms(total) = 0.48339E+00 rms(broyden)= 0.48332E+00 rms(prec ) = 0.59114E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2589 1.1425 1.3753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.55683198 -Hartree energ DENC = -2833.04085731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.77445671 PAW double counting = 4732.50049801 -4671.03506061 entropy T*S EENTRO = 0.01915727 eigenvalues EBANDS = -607.23676060 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.82658336 eV energy without entropy = -90.84574063 energy(sigma->0) = -90.83296912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3874910E+00 (-0.5571661E-01) number of electron 49.9999967 magnetization augmentation part 2.0486707 magnetization Broyden mixing: rms(total) = 0.16948E+00 rms(broyden)= 0.16947E+00 rms(prec ) = 0.23211E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4685 2.2037 1.1010 1.1010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.55683198 -Hartree energ DENC = -2848.10467819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.00475421 PAW double counting = 5436.34253413 -5374.87955185 entropy T*S EENTRO = 0.01810280 eigenvalues EBANDS = -593.01223665 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43909238 eV energy without entropy = -90.45719518 energy(sigma->0) = -90.44512664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.9129502E-01 (-0.1405096E-01) number of electron 49.9999967 magnetization augmentation part 2.0520375 magnetization Broyden mixing: rms(total) = 0.43269E-01 rms(broyden)= 0.43246E-01 rms(prec ) = 0.87306E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5132 2.3692 1.1072 1.1072 1.4691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.55683198 -Hartree energ DENC = -2864.48547001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.04974485 PAW double counting = 5745.70084825 -5684.29465027 entropy T*S EENTRO = 0.01790418 eigenvalues EBANDS = -577.52815754 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34779735 eV energy without entropy = -90.36570153 energy(sigma->0) = -90.35376541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.6530459E-02 (-0.4704863E-02) number of electron 49.9999967 magnetization augmentation part 2.0411606 magnetization Broyden mixing: rms(total) = 0.32094E-01 rms(broyden)= 0.32081E-01 rms(prec ) = 0.55160E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5472 2.2940 2.2940 0.9116 1.1181 1.1181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.55683198 -Hartree energ DENC = -2873.44878112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42108086 PAW double counting = 5779.05530259 -5717.66286106 entropy T*S EENTRO = 0.01760111 eigenvalues EBANDS = -568.91559245 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34126689 eV energy without entropy = -90.35886800 energy(sigma->0) = -90.34713393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3734157E-02 (-0.7252185E-03) number of electron 49.9999967 magnetization augmentation part 2.0434671 magnetization Broyden mixing: rms(total) = 0.14436E-01 rms(broyden)= 0.14435E-01 rms(prec ) = 0.33166E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5548 2.7025 1.9485 1.0342 1.1808 1.2315 1.2315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.55683198 -Hartree energ DENC = -2874.68629818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37811458 PAW double counting = 5726.28724189 -5664.86139984 entropy T*S EENTRO = 0.01751351 eigenvalues EBANDS = -567.67215618 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34500105 eV energy without entropy = -90.36251456 energy(sigma->0) = -90.35083889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.3431622E-02 (-0.7024230E-03) number of electron 49.9999967 magnetization augmentation part 2.0475993 magnetization Broyden mixing: rms(total) = 0.13048E-01 rms(broyden)= 0.13038E-01 rms(prec ) = 0.23406E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5318 2.7153 2.5792 0.9547 1.1406 1.1406 1.0962 1.0962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.55683198 -Hartree energ DENC = -2877.16958795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44897057 PAW double counting = 5724.55024946 -5663.11123241 entropy T*S EENTRO = 0.01753365 eigenvalues EBANDS = -565.27634915 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34843267 eV energy without entropy = -90.36596632 energy(sigma->0) = -90.35427722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.2712478E-02 (-0.1446807E-03) number of electron 49.9999967 magnetization augmentation part 2.0466586 magnetization Broyden mixing: rms(total) = 0.78633E-02 rms(broyden)= 0.78623E-02 rms(prec ) = 0.15116E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6778 3.4754 2.5254 2.1410 0.9324 1.0911 1.0911 1.0830 1.0830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.55683198 -Hartree energ DENC = -2877.96552885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42970423 PAW double counting = 5704.90829810 -5643.46542497 entropy T*S EENTRO = 0.01743901 eigenvalues EBANDS = -564.46761584 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35114515 eV energy without entropy = -90.36858416 energy(sigma->0) = -90.35695815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.3122413E-02 (-0.1363674E-03) number of electron 49.9999967 magnetization augmentation part 2.0452735 magnetization Broyden mixing: rms(total) = 0.56347E-02 rms(broyden)= 0.56318E-02 rms(prec ) = 0.91254E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7216 4.4031 2.4347 2.4347 1.1419 1.1419 1.0518 0.8835 1.0014 1.0014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.55683198 -Hartree energ DENC = -2879.49876442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46900674 PAW double counting = 5717.31503852 -5655.87295271 entropy T*S EENTRO = 0.01733162 eigenvalues EBANDS = -562.97591048 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35426756 eV energy without entropy = -90.37159918 energy(sigma->0) = -90.36004477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.2381306E-02 (-0.4093598E-04) number of electron 49.9999967 magnetization augmentation part 2.0442878 magnetization Broyden mixing: rms(total) = 0.42192E-02 rms(broyden)= 0.42179E-02 rms(prec ) = 0.62990E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7997 5.3266 2.7062 2.2523 1.5514 1.0704 1.0704 1.0925 1.0925 0.9176 0.9176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.55683198 -Hartree energ DENC = -2880.01429378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48187453 PAW double counting = 5722.03380193 -5660.59499215 entropy T*S EENTRO = 0.01733831 eigenvalues EBANDS = -562.47236088 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35664887 eV energy without entropy = -90.37398718 energy(sigma->0) = -90.36242831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1414067E-02 (-0.6328741E-04) number of electron 49.9999967 magnetization augmentation part 2.0460745 magnetization Broyden mixing: rms(total) = 0.32940E-02 rms(broyden)= 0.32904E-02 rms(prec ) = 0.46204E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8851 5.8698 2.9648 2.6435 1.8369 1.0398 1.0398 1.1517 1.1517 1.2356 0.9125 0.8901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.55683198 -Hartree energ DENC = -2879.89847728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46455800 PAW double counting = 5715.37458619 -5653.93149989 entropy T*S EENTRO = 0.01734804 eigenvalues EBANDS = -562.57656117 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35806293 eV energy without entropy = -90.37541098 energy(sigma->0) = -90.36384562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) :-0.8544590E-03 (-0.1827751E-04) number of electron 49.9999967 magnetization augmentation part 2.0460010 magnetization Broyden mixing: rms(total) = 0.17235E-02 rms(broyden)= 0.17228E-02 rms(prec ) = 0.22329E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8625 6.4273 3.0715 2.5153 2.0562 1.0284 1.0284 1.1383 1.1383 1.1638 0.9424 0.9424 0.8981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.55683198 -Hartree energ DENC = -2879.99360733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46623696 PAW double counting = 5718.28156162 -5656.83905069 entropy T*S EENTRO = 0.01731611 eigenvalues EBANDS = -562.48335723 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35891739 eV energy without entropy = -90.37623351 energy(sigma->0) = -90.36468943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1495782E-03 (-0.3623152E-05) number of electron 49.9999967 magnetization augmentation part 2.0458331 magnetization Broyden mixing: rms(total) = 0.93122E-03 rms(broyden)= 0.93087E-03 rms(prec ) = 0.12885E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9153 6.7318 3.4087 2.4839 2.4839 1.5908 1.0070 1.0070 1.1234 1.1234 1.0682 1.0682 0.9014 0.9014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.55683198 -Hartree energ DENC = -2879.96835282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46483199 PAW double counting = 5718.27383012 -5656.83130743 entropy T*S EENTRO = 0.01731921 eigenvalues EBANDS = -562.50737122 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35906697 eV energy without entropy = -90.37638619 energy(sigma->0) = -90.36484004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 553 total energy-change (2. order) :-0.2015983E-03 (-0.3254110E-05) number of electron 49.9999967 magnetization augmentation part 2.0455714 magnetization Broyden mixing: rms(total) = 0.44203E-03 rms(broyden)= 0.44144E-03 rms(prec ) = 0.63239E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9357 7.3711 4.0646 2.6502 2.2837 1.6929 1.0128 1.0128 1.1099 1.1099 1.0676 1.0676 0.9552 0.8508 0.8508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.55683198 -Hartree energ DENC = -2879.96808635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46500123 PAW double counting = 5719.32954840 -5657.88727088 entropy T*S EENTRO = 0.01731025 eigenvalues EBANDS = -562.50775438 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35926857 eV energy without entropy = -90.37657882 energy(sigma->0) = -90.36503865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.3698951E-04 (-0.3135941E-06) number of electron 49.9999967 magnetization augmentation part 2.0455241 magnetization Broyden mixing: rms(total) = 0.44890E-03 rms(broyden)= 0.44884E-03 rms(prec ) = 0.59204E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9747 7.5501 4.1733 2.6194 2.2393 2.2393 1.0311 1.0311 1.2000 1.2000 1.2403 1.2403 1.0135 0.9592 0.9592 0.9244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.55683198 -Hartree energ DENC = -2879.96349750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46495052 PAW double counting = 5719.41387933 -5657.97169056 entropy T*S EENTRO = 0.01731233 eigenvalues EBANDS = -562.51224284 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35930556 eV energy without entropy = -90.37661789 energy(sigma->0) = -90.36507634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 400 total energy-change (2. order) :-0.5334507E-04 (-0.8638194E-06) number of electron 49.9999967 magnetization augmentation part 2.0455339 magnetization Broyden mixing: rms(total) = 0.17365E-03 rms(broyden)= 0.17344E-03 rms(prec ) = 0.23449E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9838 7.7530 4.6275 2.7047 2.7047 2.1999 1.6731 1.0231 1.0231 1.1241 1.1241 1.0950 1.0950 0.9182 0.9182 0.8788 0.8788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.55683198 -Hartree energ DENC = -2879.95146332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46462735 PAW double counting = 5718.70328468 -5657.26110685 entropy T*S EENTRO = 0.01731913 eigenvalues EBANDS = -562.52400308 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35935891 eV energy without entropy = -90.37667804 energy(sigma->0) = -90.36513195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.8922649E-05 (-0.3564388E-06) number of electron 49.9999967 magnetization augmentation part 2.0455339 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.55683198 -Hartree energ DENC = -2879.94107626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46402632 PAW double counting = 5718.45348120 -5657.01117666 entropy T*S EENTRO = 0.01731656 eigenvalues EBANDS = -562.53392216 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35936783 eV energy without entropy = -90.37668439 energy(sigma->0) = -90.36514001 -------------------------------------------------------------------------------------------------------- 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 -79.6530 2 -79.6213 3 -79.7000 4 -79.6546 5 -93.1216 6 -93.0659 7 -93.0454 8 -92.6891 9 -39.6858 10 -39.6542 11 -39.6334 12 -39.6015 13 -39.6072 14 -39.7067 15 -39.5588 16 -39.5816 17 -39.7129 18 -44.1592 E-fermi : -5.7487 XC(G=0): -2.6442 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2543 2.00000 2 -24.0166 2.00000 3 -23.6548 2.00000 4 -23.3333 2.00000 5 -14.0605 2.00000 6 -13.4380 2.00000 7 -12.5710 2.00000 8 -11.5553 2.00000 9 -10.4891 2.00000 10 -9.8683 2.00000 11 -9.4495 2.00000 12 -9.3373 2.00000 13 -8.9410 2.00000 14 -8.5914 2.00000 15 -8.5063 2.00000 16 -8.1865 2.00000 17 -7.8234 2.00000 18 -7.5868 2.00000 19 -7.1080 2.00000 20 -6.9143 2.00000 21 -6.8187 2.00000 22 -6.4281 2.00002 23 -6.2707 2.00140 24 -6.1427 2.01759 25 -5.9097 1.98260 26 0.0054 0.00000 27 0.0853 0.00000 28 0.5975 0.00000 29 0.6335 0.00000 30 0.7184 0.00000 31 1.1899 0.00000 32 1.3637 0.00000 33 1.5248 0.00000 34 1.5832 0.00000 35 1.7810 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2548 2.00000 2 -24.0171 2.00000 3 -23.6552 2.00000 4 -23.3338 2.00000 5 -14.0608 2.00000 6 -13.4383 2.00000 7 -12.5715 2.00000 8 -11.5559 2.00000 9 -10.4885 2.00000 10 -9.8687 2.00000 11 -9.4510 2.00000 12 -9.3384 2.00000 13 -8.9409 2.00000 14 -8.5919 2.00000 15 -8.5059 2.00000 16 -8.1868 2.00000 17 -7.8245 2.00000 18 -7.5872 2.00000 19 -7.1104 2.00000 20 -6.9157 2.00000 21 -6.8200 2.00000 22 -6.4294 2.00002 23 -6.2722 2.00135 24 -6.1382 2.01887 25 -5.9140 1.99296 26 0.0669 0.00000 27 0.1844 0.00000 28 0.5242 0.00000 29 0.6977 0.00000 30 0.7513 0.00000 31 0.9537 0.00000 32 1.3007 0.00000 33 1.4723 0.00000 34 1.6355 0.00000 35 1.7515 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 ----------------------------------------------------------------------------------------------- -.367E+02 0.190E+03 0.613E+02 0.390E+02 -.209E+03 -.698E+02 -.242E+01 0.194E+02 0.857E+01 -.597E-05 -.625E-03 0.337E-03 -.520E+02 -.429E+02 0.135E+03 0.442E+02 0.389E+02 -.148E+03 0.784E+01 0.402E+01 0.128E+02 0.575E-03 0.466E-03 0.292E-03 0.199E+02 0.527E+02 -.139E+03 -.726E+01 -.546E+02 0.148E+03 -.126E+02 0.196E+01 -.916E+01 -.240E-03 -.330E-03 0.186E-03 0.103E+03 -.140E+03 0.412E+02 -.126E+03 0.131E+03 -.704E+02 0.225E+02 0.827E+01 0.293E+02 -.796E-03 0.338E-03 -.362E-03 0.115E+03 0.135E+03 -.547E+01 -.117E+03 -.137E+03 0.526E+01 0.283E+01 0.212E+01 0.216E+00 -.641E-03 -.630E-03 0.180E-03 -.165E+03 0.630E+02 0.249E+02 0.169E+03 -.636E+02 -.244E+02 -.350E+01 0.617E+00 -.424E+00 0.100E-02 -.839E-03 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SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3593678277 eV energy without entropy= -90.3766843871 energy(sigma->0) = -90.36514001 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.238 2.971 0.005 4.213 2 1.232 2.980 0.005 4.216 3 1.234 2.980 0.004 4.219 4 1.244 2.952 0.011 4.207 5 0.672 0.958 0.308 1.938 6 0.671 0.958 0.309 1.938 7 0.673 0.959 0.298 1.930 8 0.686 0.976 0.204 1.866 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.152 15 0.150 0.001 0.000 0.151 16 0.151 0.001 0.000 0.152 17 0.151 0.001 0.000 0.151 18 0.157 0.006 0.000 0.164 -------------------------------------------------- tot 9.17 15.75 1.14 26.06 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.764 User time (sec): 157.764 System time (sec): 1.000 Elapsed time (sec): 158.955 Maximum memory used (kb): 889816. Average memory used (kb): N/A Minor page faults: 176728 Major page faults: 0 Voluntary context switches: 4218