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 03:45:51 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 0.475 0.230 0.484- 5 1.66 6 1.67 2 0.535 0.494 0.475- 6 1.65 8 1.65 3 0.303 0.364 0.654- 7 1.63 5 1.64 4 0.239 0.585 0.514- 18 0.97 7 1.67 5 0.330 0.228 0.566- 9 1.49 10 1.49 3 1.64 1 1.66 6 0.595 0.342 0.459- 12 1.51 11 1.52 2 1.65 1 1.67 7 0.260 0.521 0.666- 14 1.49 13 1.49 3 1.63 4 1.67 8 0.547 0.654 0.436- 16 1.49 17 1.49 15 1.51 2 1.65 9 0.336 0.114 0.663- 5 1.49 10 0.225 0.204 0.463- 5 1.49 11 0.650 0.316 0.320- 6 1.52 12 0.702 0.316 0.563- 6 1.51 13 0.131 0.529 0.742- 7 1.49 14 0.369 0.588 0.743- 7 1.49 15 0.448 0.743 0.508- 8 1.51 16 0.516 0.661 0.290- 8 1.49 17 0.680 0.706 0.479- 8 1.49 18 0.269 0.677 0.506- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.474673690 0.229749530 0.484469990 0.534659080 0.494362470 0.475263000 0.302939630 0.364412920 0.653669720 0.239351540 0.585139500 0.513786820 0.330200180 0.227712020 0.566326120 0.595282710 0.341818620 0.458740160 0.259864690 0.521110710 0.666135320 0.547069350 0.654324310 0.435984630 0.336215050 0.114441630 0.662691540 0.225104170 0.204326060 0.463077760 0.649945920 0.315592270 0.319716010 0.701892420 0.315692350 0.562916370 0.131297470 0.529337270 0.741814200 0.368890670 0.587883830 0.743091410 0.447793280 0.742655640 0.508427600 0.516060170 0.660829100 0.290203230 0.680306610 0.705820460 0.479129160 0.268539390 0.677309260 0.505615080 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) 0.47467369 0.22974953 0.48446999 0.53465908 0.49436247 0.47526300 0.30293963 0.36441292 0.65366972 0.23935154 0.58513950 0.51378682 0.33020018 0.22771202 0.56632612 0.59528271 0.34181862 0.45874016 0.25986469 0.52111071 0.66613532 0.54706935 0.65432431 0.43598463 0.33621505 0.11444163 0.66269154 0.22510417 0.20432606 0.46307776 0.64994592 0.31559227 0.31971601 0.70189242 0.31569235 0.56291637 0.13129747 0.52933727 0.74181420 0.36889067 0.58788383 0.74309141 0.44779328 0.74265564 0.50842760 0.51606017 0.66082910 0.29020323 0.68030661 0.70582046 0.47912916 0.26853939 0.67730926 0.50561508 position of ions in cartesian coordinates (Angst): 4.74673690 2.29749530 4.84469990 5.34659080 4.94362470 4.75263000 3.02939630 3.64412920 6.53669720 2.39351540 5.85139500 5.13786820 3.30200180 2.27712020 5.66326120 5.95282710 3.41818620 4.58740160 2.59864690 5.21110710 6.66135320 5.47069350 6.54324310 4.35984630 3.36215050 1.14441630 6.62691540 2.25104170 2.04326060 4.63077760 6.49945920 3.15592270 3.19716010 7.01892420 3.15692350 5.62916370 1.31297470 5.29337270 7.41814200 3.68890670 5.87883830 7.43091410 4.47793280 7.42655640 5.08427600 5.16060170 6.60829100 2.90203230 6.80306610 7.05820460 4.79129160 2.68539390 6.77309260 5.05615080 -------------------------------------------------------------------------------------------------------- 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 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1339 Maximum index for augmentation-charges 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 : 640 total energy-change (2. order) : 0.3630823E+03 (-0.1434186E+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 = 1013.96689775 -Hartree energ DENC = -2811.03984449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95277863 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00356149 eigenvalues EBANDS = -272.51881299 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.08227540 eV energy without entropy = 363.08583689 energy(sigma->0) = 363.08346256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3625974E+03 (-0.3504958E+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 = 1013.96689775 -Hartree energ DENC = -2811.03984449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95277863 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01178366 eigenvalues EBANDS = -635.13159997 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.48483357 eV energy without entropy = 0.47304991 energy(sigma->0) = 0.48090569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9592960E+02 (-0.9560422E+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 = 1013.96689775 -Hartree energ DENC = -2811.03984449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95277863 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01371579 eigenvalues EBANDS = -731.06313217 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.44476649 eV energy without entropy = -95.45848228 energy(sigma->0) = -95.44933842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4237225E+01 (-0.4227659E+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 = 1013.96689775 -Hartree energ DENC = -2811.03984449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95277863 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01686046 eigenvalues EBANDS = -735.30350226 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.68199192 eV energy without entropy = -99.69885238 energy(sigma->0) = -99.68761207 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8395938E-01 (-0.8392156E-01) number of electron 49.9999823 magnetization augmentation part 2.6589661 magnetization Broyden mixing: rms(total) = 0.21881E+01 rms(broyden)= 0.21870E+01 rms(prec ) = 0.26957E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1013.96689775 -Hartree energ DENC = -2811.03984449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95277863 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01662982 eigenvalues EBANDS = -735.38723101 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.76595130 eV energy without entropy = -99.78258112 energy(sigma->0) = -99.77149457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.8384751E+01 (-0.3046811E+01) number of electron 49.9999854 magnetization augmentation part 2.0964287 magnetization Broyden mixing: rms(total) = 0.11501E+01 rms(broyden)= 0.11497E+01 rms(prec ) = 0.12822E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1605 1.1605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1013.96689775 -Hartree energ DENC = -2912.15775752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.58375309 PAW double counting = 3062.06827785 -3000.43237535 entropy T*S EENTRO = 0.02488711 eigenvalues EBANDS = -631.07003479 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.38120067 eV energy without entropy = -91.40608778 energy(sigma->0) = -91.38949637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.7721805E+00 (-0.1765066E+00) number of electron 49.9999856 magnetization augmentation part 2.0107581 magnetization Broyden mixing: rms(total) = 0.47944E+00 rms(broyden)= 0.47938E+00 rms(prec ) = 0.58625E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2564 1.1410 1.3718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1013.96689775 -Hartree energ DENC = -2937.48280228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.58661981 PAW double counting = 4617.67065165 -4556.12293119 entropy T*S EENTRO = 0.02511032 eigenvalues EBANDS = -606.88771746 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.60902020 eV energy without entropy = -90.63413053 energy(sigma->0) = -90.61739031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3714288E+00 (-0.5398248E-01) number of electron 49.9999855 magnetization augmentation part 2.0350385 magnetization Broyden mixing: rms(total) = 0.16758E+00 rms(broyden)= 0.16757E+00 rms(prec ) = 0.23080E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4624 2.1880 1.0996 1.0996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1013.96689775 -Hartree energ DENC = -2952.34689724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.78187853 PAW double counting = 5293.84745306 -5232.29492995 entropy T*S EENTRO = 0.02443279 eigenvalues EBANDS = -592.85157754 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.23759140 eV energy without entropy = -90.26202419 energy(sigma->0) = -90.24573566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8988840E-01 (-0.1288278E-01) number of electron 49.9999854 magnetization augmentation part 2.0374337 magnetization Broyden mixing: rms(total) = 0.42573E-01 rms(broyden)= 0.42551E-01 rms(prec ) = 0.87628E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5170 2.4075 1.1012 1.1012 1.4579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1013.96689775 -Hartree energ DENC = -2968.69788654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.79952857 PAW double counting = 5581.10261399 -5519.60816500 entropy T*S EENTRO = 0.02486439 eigenvalues EBANDS = -577.37070736 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.14770300 eV energy without entropy = -90.17256739 energy(sigma->0) = -90.15599113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8475509E-02 (-0.4445647E-02) number of electron 49.9999855 magnetization augmentation part 2.0272008 magnetization Broyden mixing: rms(total) = 0.31319E-01 rms(broyden)= 0.31307E-01 rms(prec ) = 0.55377E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5961 2.3945 2.3945 0.9320 1.1299 1.1299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1013.96689775 -Hartree energ DENC = -2977.68196605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.16830911 PAW double counting = 5618.11151187 -5556.63220442 entropy T*S EENTRO = 0.02502243 eigenvalues EBANDS = -568.73194937 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13922749 eV energy without entropy = -90.16424992 energy(sigma->0) = -90.14756830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4062211E-02 (-0.7648534E-03) number of electron 49.9999855 magnetization augmentation part 2.0310800 magnetization Broyden mixing: rms(total) = 0.12434E-01 rms(broyden)= 0.12431E-01 rms(prec ) = 0.30595E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5644 2.5991 2.1521 0.9532 1.3258 1.1780 1.1780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1013.96689775 -Hartree energ DENC = -2979.32495649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.11184815 PAW double counting = 5550.69159730 -5489.17302467 entropy T*S EENTRO = 0.02502055 eigenvalues EBANDS = -567.07582348 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.14328970 eV energy without entropy = -90.16831025 energy(sigma->0) = -90.15162988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.2720951E-02 (-0.4348069E-03) number of electron 49.9999855 magnetization augmentation part 2.0334182 magnetization Broyden mixing: rms(total) = 0.12194E-01 rms(broyden)= 0.12189E-01 rms(prec ) = 0.22563E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5271 2.7746 2.5115 0.9675 1.1179 1.1179 1.1000 1.1000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1013.96689775 -Hartree energ DENC = -2981.75127451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18461129 PAW double counting = 5554.51789179 -5492.99075017 entropy T*S EENTRO = 0.02497720 eigenvalues EBANDS = -564.73351520 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.14601065 eV energy without entropy = -90.17098785 energy(sigma->0) = -90.15433639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 898 total energy-change (2. order) :-0.2270517E-02 (-0.1257424E-03) number of electron 49.9999855 magnetization augmentation part 2.0313305 magnetization Broyden mixing: rms(total) = 0.64686E-02 rms(broyden)= 0.64668E-02 rms(prec ) = 0.14134E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6953 3.5184 2.4137 2.4137 0.9514 1.0983 1.0983 1.0345 1.0345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1013.96689775 -Hartree energ DENC = -2982.95035430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.19803488 PAW double counting = 5547.83455004 -5486.30675327 entropy T*S EENTRO = 0.02495434 eigenvalues EBANDS = -563.55076180 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.14828117 eV energy without entropy = -90.17323550 energy(sigma->0) = -90.15659928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.3608921E-02 (-0.1069144E-03) number of electron 49.9999855 magnetization augmentation part 2.0302704 magnetization Broyden mixing: rms(total) = 0.43686E-02 rms(broyden)= 0.43662E-02 rms(prec ) = 0.78219E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7401 4.5996 2.5552 2.3153 1.1141 1.1141 1.1649 0.9122 0.9426 0.9426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1013.96689775 -Hartree energ DENC = -2984.45630345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.22893366 PAW double counting = 5555.17209545 -5493.64235361 entropy T*S EENTRO = 0.02497649 eigenvalues EBANDS = -562.08128757 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.15189009 eV energy without entropy = -90.17686658 energy(sigma->0) = -90.16021559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1964483E-02 (-0.1575189E-04) number of electron 49.9999855 magnetization augmentation part 2.0302084 magnetization Broyden mixing: rms(total) = 0.31829E-02 rms(broyden)= 0.31826E-02 rms(prec ) = 0.53826E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8529 5.6308 2.6062 2.4639 1.6736 1.0747 1.0747 1.0774 1.0774 0.9250 0.9250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1013.96689775 -Hartree energ DENC = -2984.68131177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.22487019 PAW double counting = 5553.10210550 -5491.57289523 entropy T*S EENTRO = 0.02494626 eigenvalues EBANDS = -561.85361848 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.15385457 eV energy without entropy = -90.17880083 energy(sigma->0) = -90.16216999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 663 total energy-change (2. order) :-0.1988567E-02 (-0.4122120E-04) number of electron 49.9999855 magnetization augmentation part 2.0310637 magnetization Broyden mixing: rms(total) = 0.24094E-02 rms(broyden)= 0.24070E-02 rms(prec ) = 0.35148E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8494 6.0956 2.8831 2.4166 1.9310 0.9991 0.9991 1.1285 1.1285 0.9729 0.8947 0.8947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1013.96689775 -Hartree energ DENC = -2984.78604721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21818200 PAW double counting = 5551.50300806 -5489.97303780 entropy T*S EENTRO = 0.02493390 eigenvalues EBANDS = -561.74493103 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.15584314 eV energy without entropy = -90.18077703 energy(sigma->0) = -90.16415444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) :-0.6072270E-03 (-0.7833368E-05) number of electron 49.9999855 magnetization augmentation part 2.0313650 magnetization Broyden mixing: rms(total) = 0.20077E-02 rms(broyden)= 0.20072E-02 rms(prec ) = 0.26768E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8665 6.5906 3.1572 2.4260 2.1365 1.0577 1.0577 1.1518 1.1518 1.1678 0.8515 0.8248 0.8248 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1013.96689775 -Hartree energ DENC = -2984.73095288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21276518 PAW double counting = 5551.34466921 -5489.81399293 entropy T*S EENTRO = 0.02495470 eigenvalues EBANDS = -561.79594259 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.15645037 eV energy without entropy = -90.18140507 energy(sigma->0) = -90.16476860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.2696012E-03 (-0.7151144E-05) number of electron 49.9999855 magnetization augmentation part 2.0312496 magnetization Broyden mixing: rms(total) = 0.14152E-02 rms(broyden)= 0.14144E-02 rms(prec ) = 0.18680E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8716 6.7952 3.5229 2.4434 2.2619 1.5250 1.0842 1.0842 0.9219 0.9219 1.0104 1.0104 0.8748 0.8748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1013.96689775 -Hartree energ DENC = -2984.72740326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21237573 PAW double counting = 5552.50088851 -5490.97026335 entropy T*S EENTRO = 0.02494944 eigenvalues EBANDS = -561.79931598 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.15671997 eV energy without entropy = -90.18166940 energy(sigma->0) = -90.16503644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 493 total energy-change (2. order) :-0.1445893E-03 (-0.2106169E-05) number of electron 49.9999855 magnetization augmentation part 2.0310309 magnetization Broyden mixing: rms(total) = 0.50888E-03 rms(broyden)= 0.50838E-03 rms(prec ) = 0.73242E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9248 7.4658 3.9168 2.5843 2.3733 1.6846 0.9807 0.9807 0.9215 0.9551 0.9551 1.0660 1.0660 0.9991 0.9991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1013.96689775 -Hartree energ DENC = -2984.75538342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21430054 PAW double counting = 5553.53677433 -5492.00674499 entropy T*S EENTRO = 0.02494429 eigenvalues EBANDS = -561.77280425 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.15686456 eV energy without entropy = -90.18180885 energy(sigma->0) = -90.16517932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.9166243E-04 (-0.1768672E-05) number of electron 49.9999855 magnetization augmentation part 2.0308529 magnetization Broyden mixing: rms(total) = 0.32098E-03 rms(broyden)= 0.32050E-03 rms(prec ) = 0.44965E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9360 7.6552 4.3079 2.6752 2.3776 1.5671 1.5671 0.9392 0.9392 1.0728 1.0728 1.0451 1.0451 0.9609 0.9609 0.8535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1013.96689775 -Hartree energ DENC = -2984.75931220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21487830 PAW double counting = 5553.82928522 -5492.29940552 entropy T*S EENTRO = 0.02494305 eigenvalues EBANDS = -561.76939401 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.15695622 eV energy without entropy = -90.18189927 energy(sigma->0) = -90.16527057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 445 total energy-change (2. order) :-0.4108266E-04 (-0.5926162E-06) number of electron 49.9999855 magnetization augmentation part 2.0308630 magnetization Broyden mixing: rms(total) = 0.27074E-03 rms(broyden)= 0.27068E-03 rms(prec ) = 0.35692E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9562 7.8404 4.5236 2.5742 2.5742 2.1502 1.7016 0.9841 0.9841 1.0781 1.0781 0.9770 0.9770 0.8978 0.8978 1.0308 1.0308 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1013.96689775 -Hartree energ DENC = -2984.74351912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21420194 PAW double counting = 5553.45399343 -5491.92397494 entropy T*S EENTRO = 0.02494189 eigenvalues EBANDS = -561.78468944 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.15699730 eV energy without entropy = -90.18193919 energy(sigma->0) = -90.16531126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.1387908E-04 (-0.2188330E-06) number of electron 49.9999855 magnetization augmentation part 2.0308741 magnetization Broyden mixing: rms(total) = 0.11886E-03 rms(broyden)= 0.11881E-03 rms(prec ) = 0.15326E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9372 7.8844 4.7157 2.9305 2.5186 1.9953 1.3495 1.3495 0.9780 0.9780 1.3160 1.1400 1.1400 0.9797 0.9797 0.9066 0.8857 0.8857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1013.96689775 -Hartree energ DENC = -2984.74186626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21421473 PAW double counting = 5553.27848315 -5491.74843259 entropy T*S EENTRO = 0.02494289 eigenvalues EBANDS = -561.78640205 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.15701118 eV energy without entropy = -90.18195407 energy(sigma->0) = -90.16532548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.2439618E-05 (-0.1945359E-06) number of electron 49.9999855 magnetization augmentation part 2.0308741 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1013.96689775 -Hartree energ DENC = -2984.74394814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21436493 PAW double counting = 5553.27924650 -5491.74924419 entropy T*S EENTRO = 0.02494375 eigenvalues EBANDS = -561.78442541 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.15701362 eV energy without entropy = -90.18195737 energy(sigma->0) = -90.16532820 -------------------------------------------------------------------------------------------------------- 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 -79.5565 2 -79.8000 3 -79.6722 4 -79.5253 5 -93.1166 6 -93.2488 7 -92.9186 8 -93.0079 9 -39.6141 10 -39.6471 11 -39.6117 12 -39.5410 13 -39.3720 14 -39.4978 15 -39.9932 16 -39.8610 17 -39.9000 18 -43.8828 E-fermi : -5.6517 XC(G=0): -2.6295 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1991 2.00000 2 -23.9417 2.00000 3 -23.6678 2.00000 4 -23.2856 2.00000 5 -13.9571 2.00000 6 -13.4427 2.00000 7 -12.4487 2.00000 8 -11.4077 2.00000 9 -10.6166 2.00000 10 -9.7799 2.00000 11 -9.6221 2.00000 12 -9.2135 2.00000 13 -8.8914 2.00000 14 -8.7102 2.00000 15 -8.4952 2.00000 16 -8.0507 2.00000 17 -7.8515 2.00000 18 -7.6494 2.00000 19 -7.1982 2.00000 20 -7.0151 2.00000 21 -6.8050 2.00000 22 -6.5790 2.00000 23 -6.3217 2.00002 24 -5.9316 2.06355 25 -5.7962 1.93494 26 -0.0650 0.00000 27 0.0033 0.00000 28 0.4202 0.00000 29 0.5552 0.00000 30 0.9323 0.00000 31 1.2049 0.00000 32 1.3661 0.00000 33 1.4804 0.00000 34 1.5614 0.00000 35 1.7017 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1996 2.00000 2 -23.9422 2.00000 3 -23.6682 2.00000 4 -23.2862 2.00000 5 -13.9574 2.00000 6 -13.4430 2.00000 7 -12.4492 2.00000 8 -11.4080 2.00000 9 -10.6163 2.00000 10 -9.7802 2.00000 11 -9.6216 2.00000 12 -9.2158 2.00000 13 -8.8917 2.00000 14 -8.7116 2.00000 15 -8.4952 2.00000 16 -8.0498 2.00000 17 -7.8524 2.00000 18 -7.6496 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0.160E+02 0.433E+02 0.960E+01 -.939E-03 -.693E-03 0.153E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.74674 2.29750 4.84470 0.041746 0.681405 0.140860 5.34659 4.94362 4.75263 0.245139 -0.181837 0.141824 3.02940 3.64413 6.53670 -0.034176 -0.668339 -0.332952 2.39352 5.85139 5.13787 -0.157693 -0.141611 0.344536 3.30200 2.27712 5.66326 0.239045 -0.069651 -0.071982 5.95283 3.41819 4.58740 0.015982 -0.559753 0.060361 2.59865 5.21111 6.66135 -0.162557 0.227276 0.120364 5.47069 6.54324 4.35985 -0.167085 -0.044471 -0.019984 3.36215 1.14442 6.62692 -0.018309 0.020625 0.019092 2.25104 2.04326 4.63078 -0.070948 0.117334 0.094831 6.49946 3.15592 3.19716 -0.209214 0.227676 0.385456 7.01892 3.15692 5.62916 -0.244520 0.218063 -0.260330 1.31297 5.29337 7.41814 0.065812 -0.059204 -0.074825 3.68891 5.87884 7.43091 -0.023777 0.163289 -0.108606 4.47793 7.42656 5.08428 0.165622 -0.279711 -0.068597 5.16060 6.60829 2.90203 0.214177 0.263610 -0.006600 6.80307 7.05820 4.79129 0.062264 -0.013783 -0.236342 2.68539 6.77309 5.05615 0.038491 0.099082 -0.127108 ----------------------------------------------------------------------------------- total drift: -0.002218 0.006296 -0.016764 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.1570136195 eV energy without entropy= -90.1819573668 energy(sigma->0) = -90.16532820 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.241 2.950 0.005 4.196 2 1.233 2.970 0.005 4.208 3 1.233 2.982 0.005 4.220 4 1.247 2.941 0.011 4.199 5 0.671 0.947 0.298 1.915 6 0.667 0.930 0.289 1.886 7 0.674 0.962 0.301 1.936 8 0.686 0.967 0.201 1.854 9 0.152 0.001 0.000 0.153 10 0.151 0.001 0.000 0.152 11 0.148 0.001 0.000 0.149 12 0.149 0.001 0.000 0.150 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.150 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.16 15.66 1.11 25.94 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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): 161.646 User time (sec): 160.698 System time (sec): 0.948 Elapsed time (sec): 161.797 Maximum memory used (kb): 891372. Average memory used (kb): N/A Minor page faults: 164815 Major page faults: 0 Voluntary context switches: 3766