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 03:28:59 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 0.471 0.228 0.494- 5 1.64 6 1.64 2 0.585 0.460 0.409- 6 1.64 8 1.65 3 0.319 0.349 0.679- 7 1.65 5 1.65 4 0.377 0.573 0.541- 8 1.64 7 1.64 5 0.330 0.220 0.577- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.610 0.302 0.449- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.301 0.512 0.674- 14 1.48 13 1.48 4 1.64 3 1.65 8 0.511 0.601 0.451- 17 1.48 16 1.49 4 1.64 2 1.65 9 0.328 0.095 0.657- 5 1.49 10 0.218 0.224 0.479- 5 1.49 11 0.663 0.230 0.331- 6 1.48 12 0.706 0.295 0.562- 6 1.49 13 0.158 0.548 0.659- 7 1.48 14 0.364 0.568 0.796- 7 1.48 15 0.322 0.887 0.457- 18 0.76 16 0.464 0.672 0.329- 8 1.49 17 0.607 0.682 0.531- 8 1.48 18 0.275 0.827 0.454- 15 0.76 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) 0.470954330 0.227929120 0.493564650 0.584777750 0.459751890 0.409144550 0.318937550 0.348820200 0.679491300 0.377438380 0.572598090 0.541336550 0.330379650 0.220423460 0.576845200 0.609971800 0.302385570 0.448997800 0.301222070 0.512479360 0.674068480 0.511062520 0.601022700 0.451377030 0.328473890 0.094872140 0.657086240 0.217788970 0.223717090 0.479229900 0.662620000 0.230275540 0.330504160 0.706132700 0.294986920 0.562452480 0.158215100 0.547953900 0.658965650 0.363937990 0.568029140 0.796072300 0.321851580 0.886722540 0.457382580 0.464123720 0.671904750 0.329440530 0.607082660 0.681625500 0.530712270 0.275115570 0.827019970 0.454386150 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) 0.47095433 0.22792912 0.49356465 0.58477775 0.45975189 0.40914455 0.31893755 0.34882020 0.67949130 0.37743838 0.57259809 0.54133655 0.33037965 0.22042346 0.57684520 0.60997180 0.30238557 0.44899780 0.30122207 0.51247936 0.67406848 0.51106252 0.60102270 0.45137703 0.32847389 0.09487214 0.65708624 0.21778897 0.22371709 0.47922990 0.66262000 0.23027554 0.33050416 0.70613270 0.29498692 0.56245248 0.15821510 0.54795390 0.65896565 0.36393799 0.56802914 0.79607230 0.32185158 0.88672254 0.45738258 0.46412372 0.67190475 0.32944053 0.60708266 0.68162550 0.53071227 0.27511557 0.82701997 0.45438615 position of ions in cartesian coordinates (Angst): 4.70954330 2.27929120 4.93564650 5.84777750 4.59751890 4.09144550 3.18937550 3.48820200 6.79491300 3.77438380 5.72598090 5.41336550 3.30379650 2.20423460 5.76845200 6.09971800 3.02385570 4.48997800 3.01222070 5.12479360 6.74068480 5.11062520 6.01022700 4.51377030 3.28473890 0.94872140 6.57086240 2.17788970 2.23717090 4.79229900 6.62620000 2.30275540 3.30504160 7.06132700 2.94986920 5.62452480 1.58215100 5.47953900 6.58965650 3.63937990 5.68029140 7.96072300 3.21851580 8.86722540 4.57382580 4.64123720 6.71904750 3.29440530 6.07082660 6.81625500 5.30712270 2.75115570 8.27019970 4.54386150 -------------------------------------------------------------------------------------------------------- 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 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1346 Maximum index for augmentation-charges 4064 (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) : 0.3746368E+03 (-0.1428196E+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 = 1079.26902486 -Hartree energ DENC = -2870.10451923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10514522 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00648559 eigenvalues EBANDS = -267.36419172 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.63676270 eV energy without entropy = 374.63027712 energy(sigma->0) = 374.63460084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 866 total energy-change (2. order) :-0.3709089E+03 (-0.3587637E+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 = 1079.26902486 -Hartree energ DENC = -2870.10451923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10514522 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00146035 eigenvalues EBANDS = -638.26806939 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.72785980 eV energy without entropy = 3.72639945 energy(sigma->0) = 3.72737302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1004234E+03 (-0.1001140E+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 = 1079.26902486 -Hartree energ DENC = -2870.10451923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10514522 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01440517 eigenvalues EBANDS = -738.70445223 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.69557823 eV energy without entropy = -96.70998340 energy(sigma->0) = -96.70037995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4550596E+01 (-0.4538062E+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 = 1079.26902486 -Hartree energ DENC = -2870.10451923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10514522 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01795226 eigenvalues EBANDS = -743.25859544 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.24617434 eV energy without entropy = -101.26412660 energy(sigma->0) = -101.25215843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.8947302E-01 (-0.8942516E-01) number of electron 50.0000148 magnetization augmentation part 2.7036031 magnetization Broyden mixing: rms(total) = 0.22757E+01 rms(broyden)= 0.22748E+01 rms(prec ) = 0.27788E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.26902486 -Hartree energ DENC = -2870.10451923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10514522 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01759003 eigenvalues EBANDS = -743.34770623 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.33564736 eV energy without entropy = -101.35323740 energy(sigma->0) = -101.34151071 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8694217E+01 (-0.3096007E+01) number of electron 50.0000125 magnetization augmentation part 2.1362643 magnetization Broyden mixing: rms(total) = 0.11906E+01 rms(broyden)= 0.11903E+01 rms(prec ) = 0.13231E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1933 1.1933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.26902486 -Hartree energ DENC = -2972.35620773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.94612393 PAW double counting = 3164.92456533 -3103.32487075 entropy T*S EENTRO = 0.01921997 eigenvalues EBANDS = -637.75443690 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.64143009 eV energy without entropy = -92.66065006 energy(sigma->0) = -92.64783675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8677313E+00 (-0.1748349E+00) number of electron 50.0000124 magnetization augmentation part 2.0488450 magnetization Broyden mixing: rms(total) = 0.47994E+00 rms(broyden)= 0.47988E+00 rms(prec ) = 0.58364E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2786 1.1191 1.4381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.26902486 -Hartree energ DENC = -2999.16424353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.14389900 PAW double counting = 4895.68012559 -4834.21353747 entropy T*S EENTRO = 0.01644837 eigenvalues EBANDS = -612.14056676 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.77369875 eV energy without entropy = -91.79014712 energy(sigma->0) = -91.77918154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3767635E+00 (-0.5474464E-01) number of electron 50.0000125 magnetization augmentation part 2.0684506 magnetization Broyden mixing: rms(total) = 0.16224E+00 rms(broyden)= 0.16223E+00 rms(prec ) = 0.22127E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4725 2.1938 1.1118 1.1118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.26902486 -Hartree energ DENC = -3014.73938309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.44075448 PAW double counting = 5668.57793076 -5607.12339272 entropy T*S EENTRO = 0.01440164 eigenvalues EBANDS = -597.47142234 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.39693522 eV energy without entropy = -91.41133686 energy(sigma->0) = -91.40173577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8144939E-01 (-0.1312897E-01) number of electron 50.0000125 magnetization augmentation part 2.0704278 magnetization Broyden mixing: rms(total) = 0.42141E-01 rms(broyden)= 0.42120E-01 rms(prec ) = 0.84952E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5789 2.4369 1.0975 1.0975 1.6838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.26902486 -Hartree energ DENC = -3030.49656511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44405971 PAW double counting = 5973.03090607 -5911.63087849 entropy T*S EENTRO = 0.01423124 eigenvalues EBANDS = -582.58141532 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31548583 eV energy without entropy = -91.32971708 energy(sigma->0) = -91.32022958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) : 0.8343566E-02 (-0.4401100E-02) number of electron 50.0000124 magnetization augmentation part 2.0600809 magnetization Broyden mixing: rms(total) = 0.29835E-01 rms(broyden)= 0.29823E-01 rms(prec ) = 0.52547E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6531 2.4918 2.4918 0.9546 1.1636 1.1636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.26902486 -Hartree energ DENC = -3040.35923421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83207190 PAW double counting = 5986.73343060 -5925.34806858 entropy T*S EENTRO = 0.01459534 eigenvalues EBANDS = -573.08411337 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30714227 eV energy without entropy = -91.32173760 energy(sigma->0) = -91.31200738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4590364E-02 (-0.1237429E-02) number of electron 50.0000125 magnetization augmentation part 2.0669550 magnetization Broyden mixing: rms(total) = 0.13951E-01 rms(broyden)= 0.13943E-01 rms(prec ) = 0.29312E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6564 2.8003 1.9275 1.9275 0.9559 1.1636 1.1636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.26902486 -Hartree energ DENC = -3041.62846194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74219879 PAW double counting = 5905.68738989 -5844.25549451 entropy T*S EENTRO = 0.01455730 eigenvalues EBANDS = -571.77609823 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31173263 eV energy without entropy = -91.32628993 energy(sigma->0) = -91.31658506 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) :-0.2955390E-02 (-0.2714088E-03) number of electron 50.0000125 magnetization augmentation part 2.0671345 magnetization Broyden mixing: rms(total) = 0.10219E-01 rms(broyden)= 0.10218E-01 rms(prec ) = 0.18760E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7679 3.5488 2.5140 2.0608 1.1498 1.1498 0.9762 0.9762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.26902486 -Hartree energ DENC = -3044.53923664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84169749 PAW double counting = 5924.99512120 -5863.56134917 entropy T*S EENTRO = 0.01451042 eigenvalues EBANDS = -568.96960738 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31468802 eV energy without entropy = -91.32919844 energy(sigma->0) = -91.31952483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.3426510E-02 (-0.1322343E-03) number of electron 50.0000124 magnetization augmentation part 2.0653467 magnetization Broyden mixing: rms(total) = 0.46342E-02 rms(broyden)= 0.46320E-02 rms(prec ) = 0.91914E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8059 3.9970 2.4484 2.2008 0.9453 1.3424 1.1398 1.1869 1.1869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.26902486 -Hartree energ DENC = -3046.14117488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85537310 PAW double counting = 5922.51393544 -5861.07953235 entropy T*S EENTRO = 0.01455818 eigenvalues EBANDS = -567.38545007 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31811453 eV energy without entropy = -91.33267271 energy(sigma->0) = -91.32296726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.3529668E-02 (-0.8383095E-04) number of electron 50.0000124 magnetization augmentation part 2.0650722 magnetization Broyden mixing: rms(total) = 0.36760E-02 rms(broyden)= 0.36736E-02 rms(prec ) = 0.59738E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8887 5.3593 2.6566 2.3030 1.4868 0.9198 1.0663 1.0663 1.0700 1.0700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.26902486 -Hartree energ DENC = -3046.73191471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85906568 PAW double counting = 5928.32584044 -5866.89280406 entropy T*S EENTRO = 0.01463347 eigenvalues EBANDS = -566.80064109 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32164420 eV energy without entropy = -91.33627766 energy(sigma->0) = -91.32652202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1107305E-02 (-0.1954894E-04) number of electron 50.0000124 magnetization augmentation part 2.0643564 magnetization Broyden mixing: rms(total) = 0.35755E-02 rms(broyden)= 0.35749E-02 rms(prec ) = 0.50680E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8944 5.7923 2.6974 2.2962 1.8220 1.1198 1.1198 0.9461 0.9461 1.1022 1.1022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.26902486 -Hartree energ DENC = -3046.96935089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86573015 PAW double counting = 5931.15503320 -5869.72399565 entropy T*S EENTRO = 0.01461649 eigenvalues EBANDS = -566.56896087 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32275150 eV energy without entropy = -91.33736800 energy(sigma->0) = -91.32762367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 679 total energy-change (2. order) :-0.1277655E-02 (-0.3318788E-04) number of electron 50.0000124 magnetization augmentation part 2.0651178 magnetization Broyden mixing: rms(total) = 0.17950E-02 rms(broyden)= 0.17921E-02 rms(prec ) = 0.27372E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9811 6.7602 3.1135 2.5433 1.9359 1.1608 1.1608 1.1736 1.0001 0.9429 1.0008 1.0008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.26902486 -Hartree energ DENC = -3046.88499513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85574393 PAW double counting = 5925.96243075 -5864.52931441 entropy T*S EENTRO = 0.01458012 eigenvalues EBANDS = -566.64665047 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32402916 eV energy without entropy = -91.33860927 energy(sigma->0) = -91.32888920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.5342332E-03 (-0.6679847E-05) number of electron 50.0000124 magnetization augmentation part 2.0653294 magnetization Broyden mixing: rms(total) = 0.14132E-02 rms(broyden)= 0.14130E-02 rms(prec ) = 0.18840E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9518 6.9481 3.2712 2.5446 2.1289 1.4162 1.1414 1.1414 0.9227 0.9664 0.9664 0.9872 0.9872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.26902486 -Hartree energ DENC = -3046.85300158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85304923 PAW double counting = 5926.34346970 -5864.91029864 entropy T*S EENTRO = 0.01459188 eigenvalues EBANDS = -566.67655004 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32456339 eV energy without entropy = -91.33915528 energy(sigma->0) = -91.32942735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.2284412E-03 (-0.4403299E-05) number of electron 50.0000124 magnetization augmentation part 2.0654286 magnetization Broyden mixing: rms(total) = 0.11098E-02 rms(broyden)= 0.11092E-02 rms(prec ) = 0.14122E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9980 7.1734 3.8547 2.4879 2.4879 1.7165 1.1619 1.1619 1.0695 1.0695 0.9290 0.9290 0.9663 0.9663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.26902486 -Hartree energ DENC = -3046.80932285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85037042 PAW double counting = 5925.43558733 -5864.00192281 entropy T*S EENTRO = 0.01460108 eigenvalues EBANDS = -566.71828107 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32479183 eV energy without entropy = -91.33939291 energy(sigma->0) = -91.32965886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 453 total energy-change (2. order) :-0.1428410E-03 (-0.2023547E-05) number of electron 50.0000124 magnetization augmentation part 2.0652024 magnetization Broyden mixing: rms(total) = 0.49932E-03 rms(broyden)= 0.49901E-03 rms(prec ) = 0.66363E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0167 7.6133 4.3164 2.7238 2.3846 1.8690 0.9860 0.9860 1.1578 1.1578 0.9566 0.9901 0.9901 1.0513 1.0513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.26902486 -Hartree energ DENC = -3046.82178118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85154100 PAW double counting = 5926.39033386 -5864.95717805 entropy T*S EENTRO = 0.01460509 eigenvalues EBANDS = -566.70663145 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32493467 eV energy without entropy = -91.33953977 energy(sigma->0) = -91.32980304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.3449324E-04 (-0.6804213E-06) number of electron 50.0000124 magnetization augmentation part 2.0650672 magnetization Broyden mixing: rms(total) = 0.25643E-03 rms(broyden)= 0.25619E-03 rms(prec ) = 0.35229E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0078 7.6281 4.5625 2.5503 2.5503 2.0076 1.0073 1.0073 1.2419 1.2419 1.1856 1.1856 1.1201 0.9302 0.9496 0.9496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.26902486 -Hartree energ DENC = -3046.83342718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85251677 PAW double counting = 5926.78526777 -5865.35224491 entropy T*S EENTRO = 0.01460106 eigenvalues EBANDS = -566.69585873 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32496917 eV energy without entropy = -91.33957023 energy(sigma->0) = -91.32983619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) :-0.2528094E-04 (-0.6128660E-06) number of electron 50.0000124 magnetization augmentation part 2.0650875 magnetization Broyden mixing: rms(total) = 0.23710E-03 rms(broyden)= 0.23682E-03 rms(prec ) = 0.30647E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0204 7.8438 4.8658 2.7842 2.7842 2.1033 1.8213 1.0009 1.0009 1.1623 1.1623 1.0716 1.0716 0.9484 0.9484 0.9183 0.8385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.26902486 -Hartree energ DENC = -3046.82394242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85212219 PAW double counting = 5926.42174624 -5864.98859230 entropy T*S EENTRO = 0.01459706 eigenvalues EBANDS = -566.70510128 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32499445 eV energy without entropy = -91.33959151 energy(sigma->0) = -91.32986013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.6241678E-05 (-0.1683434E-06) number of electron 50.0000124 magnetization augmentation part 2.0650875 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.26902486 -Hartree energ DENC = -3046.82375296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85208102 PAW double counting = 5926.33908643 -5864.90591995 entropy T*S EENTRO = 0.01459742 eigenvalues EBANDS = -566.70526871 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32500069 eV energy without entropy = -91.33959811 energy(sigma->0) = -91.32986650 -------------------------------------------------------------------------------------------------------- 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 -79.7099 2 -79.7090 3 -79.7008 4 -79.7230 5 -93.1428 6 -93.1224 7 -93.1684 8 -93.1359 9 -39.6899 10 -39.6380 11 -39.6524 12 -39.5971 13 -39.7623 14 -39.7811 15 -40.3788 16 -39.6653 17 -39.6821 18 -40.3880 E-fermi : -5.7072 XC(G=0): -2.5992 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3271 2.00000 2 -23.7960 2.00000 3 -23.7875 2.00000 4 -23.2386 2.00000 5 -14.3106 2.00000 6 -13.1744 2.00000 7 -12.9719 2.00000 8 -11.0798 2.00000 9 -10.2796 2.00000 10 -9.6332 2.00000 11 -9.4086 2.00000 12 -9.1874 2.00000 13 -9.1620 2.00000 14 -9.0063 2.00000 15 -8.7866 2.00000 16 -8.5410 2.00000 17 -8.1367 2.00000 18 -7.6549 2.00000 19 -7.5969 2.00000 20 -7.1912 2.00000 21 -6.9916 2.00000 22 -6.8504 2.00000 23 -6.1862 2.00365 24 -6.1684 2.00527 25 -5.8710 1.98968 26 0.1754 0.00000 27 0.3973 0.00000 28 0.5119 0.00000 29 0.5679 0.00000 30 0.7397 0.00000 31 1.3015 0.00000 32 1.3790 0.00000 33 1.4966 0.00000 34 1.6104 0.00000 35 1.6734 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3276 2.00000 2 -23.7964 2.00000 3 -23.7880 2.00000 4 -23.2391 2.00000 5 -14.3108 2.00000 6 -13.1748 2.00000 7 -12.9721 2.00000 8 -11.0804 2.00000 9 -10.2780 2.00000 10 -9.6356 2.00000 11 -9.4083 2.00000 12 -9.1883 2.00000 13 -9.1627 2.00000 14 -9.0069 2.00000 15 -8.7868 2.00000 16 -8.5413 2.00000 17 -8.1375 2.00000 18 -7.6563 2.00000 19 -7.5972 2.00000 20 -7.1921 2.00000 21 -6.9922 2.00000 22 -6.8514 2.00000 23 -6.1848 2.00376 24 -6.1687 2.00524 25 -5.8770 2.00327 26 0.2959 0.00000 27 0.3681 0.00000 28 0.5293 0.00000 29 0.6832 0.00000 30 0.7183 0.00000 31 1.0051 0.00000 32 1.3480 0.00000 33 1.5582 0.00000 34 1.6456 0.00000 35 1.6918 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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--------------------------------------------------- free energy TOTEN = -91.3250006895 eV energy without entropy= -91.3395981103 energy(sigma->0) = -91.32986650 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.233 2.984 0.005 4.222 2 1.235 2.972 0.005 4.213 3 1.238 2.968 0.005 4.211 4 1.234 2.982 0.005 4.220 5 0.672 0.957 0.307 1.936 6 0.671 0.957 0.309 1.937 7 0.674 0.958 0.305 1.938 8 0.673 0.957 0.308 1.938 9 0.152 0.001 0.000 0.152 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.154 14 0.153 0.001 0.000 0.154 15 0.156 0.001 0.000 0.157 16 0.152 0.001 0.000 0.153 17 0.153 0.001 0.000 0.153 18 0.155 0.001 0.000 0.156 -------------------------------------------------- tot 9.16 15.74 1.25 26.15 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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): 159.176 User time (sec): 158.308 System time (sec): 0.868 Elapsed time (sec): 159.391 Maximum memory used (kb): 887268. Average memory used (kb): N/A Minor page faults: 169512 Major page faults: 0 Voluntary context switches: 3672