vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 07:50:44 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 0.473 0.215 0.494- 6 1.64 5 1.64 2 0.570 0.451 0.405- 8 1.64 6 1.65 3 0.323 0.350 0.676- 5 1.65 7 1.65 4 0.375 0.580 0.543- 7 1.64 8 1.65 5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.607 0.296 0.446- 11 1.48 12 1.49 1 1.64 2 1.65 7 0.301 0.513 0.673- 13 1.49 14 1.49 4 1.64 3 1.65 8 0.512 0.597 0.452- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.334 0.097 0.672- 5 1.48 10 0.219 0.211 0.486- 5 1.49 11 0.659 0.228 0.324- 6 1.48 12 0.706 0.296 0.557- 6 1.49 13 0.156 0.544 0.659- 7 1.49 14 0.358 0.567 0.798- 7 1.49 15 0.315 0.915 0.433- 18 0.75 16 0.475 0.673 0.331- 8 1.48 17 0.615 0.667 0.534- 8 1.49 18 0.280 0.859 0.467- 15 0.75 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.472571090 0.215018360 0.494200650 0.570306880 0.451154120 0.405187840 0.322521020 0.349660780 0.675600180 0.375405660 0.579641570 0.542721820 0.333337690 0.215023750 0.581674320 0.606548430 0.295799820 0.445585450 0.300578240 0.512822050 0.672540260 0.511837950 0.596957140 0.452411280 0.334087520 0.096963990 0.671709030 0.219029180 0.210776360 0.486141600 0.659002800 0.228482390 0.324361300 0.705844780 0.295680470 0.556543270 0.155815890 0.543673960 0.659493480 0.358436790 0.567005150 0.798259460 0.315391840 0.915413230 0.433407180 0.474957820 0.673092940 0.330517090 0.614911710 0.666773590 0.534035650 0.279500840 0.858578270 0.466667760 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) 0.47257109 0.21501836 0.49420065 0.57030688 0.45115412 0.40518784 0.32252102 0.34966078 0.67560018 0.37540566 0.57964157 0.54272182 0.33333769 0.21502375 0.58167432 0.60654843 0.29579982 0.44558545 0.30057824 0.51282205 0.67254026 0.51183795 0.59695714 0.45241128 0.33408752 0.09696399 0.67170903 0.21902918 0.21077636 0.48614160 0.65900280 0.22848239 0.32436130 0.70584478 0.29568047 0.55654327 0.15581589 0.54367396 0.65949348 0.35843679 0.56700515 0.79825946 0.31539184 0.91541323 0.43340718 0.47495782 0.67309294 0.33051709 0.61491171 0.66677359 0.53403565 0.27950084 0.85857827 0.46666776 position of ions in cartesian coordinates (Angst): 4.72571090 2.15018360 4.94200650 5.70306880 4.51154120 4.05187840 3.22521020 3.49660780 6.75600180 3.75405660 5.79641570 5.42721820 3.33337690 2.15023750 5.81674320 6.06548430 2.95799820 4.45585450 3.00578240 5.12822050 6.72540260 5.11837950 5.96957140 4.52411280 3.34087520 0.96963990 6.71709030 2.19029180 2.10776360 4.86141600 6.59002800 2.28482390 3.24361300 7.05844780 2.95680470 5.56543270 1.55815890 5.43673960 6.59493480 3.58436790 5.67005150 7.98259460 3.15391840 9.15413230 4.33407180 4.74957820 6.73092940 3.30517090 6.14911710 6.66773590 5.34035650 2.79500840 8.58578270 4.66667760 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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 1344 Maximum index for augmentation-charges 4066 (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) : 0.3742263E+03 (-0.1428261E+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 = 1067.97181926 -Hartree energ DENC = -2859.10158846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06196909 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02016281 eigenvalues EBANDS = -267.45086081 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.22631988 eV energy without entropy = 374.20615708 energy(sigma->0) = 374.21959895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3709082E+03 (-0.3582930E+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 = 1067.97181926 -Hartree energ DENC = -2859.10158846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06196909 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145972 eigenvalues EBANDS = -638.34035530 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.31812229 eV energy without entropy = 3.31666258 energy(sigma->0) = 3.31763572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1000778E+03 (-0.9974891E+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 = 1067.97181926 -Hartree energ DENC = -2859.10158846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06196909 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01439489 eigenvalues EBANDS = -738.43110858 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.75969581 eV energy without entropy = -96.77409070 energy(sigma->0) = -96.76449411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4527076E+01 (-0.4516477E+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 = 1067.97181926 -Hartree energ DENC = -2859.10158846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06196909 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01777488 eigenvalues EBANDS = -742.96156419 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.28677143 eV energy without entropy = -101.30454631 energy(sigma->0) = -101.29269639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8857808E-01 (-0.8853908E-01) number of electron 49.9999903 magnetization augmentation part 2.7027200 magnetization Broyden mixing: rms(total) = 0.22730E+01 rms(broyden)= 0.22722E+01 rms(prec ) = 0.27767E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.97181926 -Hartree energ DENC = -2859.10158846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06196909 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01742444 eigenvalues EBANDS = -743.04979183 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.37534951 eV energy without entropy = -101.39277395 energy(sigma->0) = -101.38115765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8690213E+01 (-0.3098322E+01) number of electron 49.9999915 magnetization augmentation part 2.1337107 magnetization Broyden mixing: rms(total) = 0.11919E+01 rms(broyden)= 0.11915E+01 rms(prec ) = 0.13244E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1897 1.1897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.97181926 -Hartree energ DENC = -2961.21975621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.91270390 PAW double counting = 3159.75359813 -3098.15057690 entropy T*S EENTRO = 0.01777049 eigenvalues EBANDS = -637.60584676 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.68513689 eV energy without entropy = -92.70290738 energy(sigma->0) = -92.69106039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8735832E+00 (-0.1718778E+00) number of electron 49.9999916 magnetization augmentation part 2.0479523 magnetization Broyden mixing: rms(total) = 0.47967E+00 rms(broyden)= 0.47961E+00 rms(prec ) = 0.58329E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2774 1.1129 1.4419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.97181926 -Hartree energ DENC = -2987.64504399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.10212658 PAW double counting = 4881.04534637 -4819.56910461 entropy T*S EENTRO = 0.01553895 eigenvalues EBANDS = -612.36738748 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.81155372 eV energy without entropy = -91.82709268 energy(sigma->0) = -91.81673337 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3765874E+00 (-0.5441683E-01) number of electron 49.9999917 magnetization augmentation part 2.0664971 magnetization Broyden mixing: rms(total) = 0.16245E+00 rms(broyden)= 0.16244E+00 rms(prec ) = 0.22115E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4727 2.1943 1.1119 1.1119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.97181926 -Hartree energ DENC = -3003.28187291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.41181172 PAW double counting = 5655.07859278 -5593.61588647 entropy T*S EENTRO = 0.01414996 eigenvalues EBANDS = -597.64873188 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.43496634 eV energy without entropy = -91.44911630 energy(sigma->0) = -91.43968299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8071343E-01 (-0.1325195E-01) number of electron 49.9999917 magnetization augmentation part 2.0689048 magnetization Broyden mixing: rms(total) = 0.42282E-01 rms(broyden)= 0.42261E-01 rms(prec ) = 0.84924E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5741 2.4268 1.0976 1.0976 1.6744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.97181926 -Hartree energ DENC = -3018.95827496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41453113 PAW double counting = 5956.39089620 -5894.98098319 entropy T*S EENTRO = 0.01412638 eigenvalues EBANDS = -582.84151893 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35425291 eV energy without entropy = -91.36837929 energy(sigma->0) = -91.35896171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) : 0.8054561E-02 (-0.4413054E-02) number of electron 49.9999917 magnetization augmentation part 2.0582184 magnetization Broyden mixing: rms(total) = 0.30030E-01 rms(broyden)= 0.30018E-01 rms(prec ) = 0.52886E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6401 2.4697 2.4697 0.9454 1.1580 1.1580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.97181926 -Hartree energ DENC = -3028.71819071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79858563 PAW double counting = 5968.74689600 -5907.35236799 entropy T*S EENTRO = 0.01449967 eigenvalues EBANDS = -573.44259141 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34619835 eV energy without entropy = -91.36069802 energy(sigma->0) = -91.35103157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4320391E-02 (-0.1180750E-02) number of electron 49.9999917 magnetization augmentation part 2.0650696 magnetization Broyden mixing: rms(total) = 0.13067E-01 rms(broyden)= 0.13059E-01 rms(prec ) = 0.29122E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6520 2.7929 1.9217 1.9217 0.9499 1.1630 1.1630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.97181926 -Hartree energ DENC = -3029.97940229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71420595 PAW double counting = 5893.13894364 -5831.69900628 entropy T*S EENTRO = 0.01443977 eigenvalues EBANDS = -572.14666999 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35051874 eV energy without entropy = -91.36495851 energy(sigma->0) = -91.35533200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.3237213E-02 (-0.2812524E-03) number of electron 49.9999917 magnetization augmentation part 2.0656741 magnetization Broyden mixing: rms(total) = 0.10715E-01 rms(broyden)= 0.10714E-01 rms(prec ) = 0.18970E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7654 3.5372 2.5363 2.0154 0.9868 0.9868 1.1477 1.1477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.97181926 -Hartree energ DENC = -3032.96986610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81037341 PAW double counting = 5907.30954431 -5845.86589765 entropy T*S EENTRO = 0.01440636 eigenvalues EBANDS = -569.25928676 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35375596 eV energy without entropy = -91.36816232 energy(sigma->0) = -91.35855808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.3487581E-02 (-0.1263629E-03) number of electron 49.9999917 magnetization augmentation part 2.0636849 magnetization Broyden mixing: rms(total) = 0.43257E-02 rms(broyden)= 0.43234E-02 rms(prec ) = 0.88783E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8399 4.2570 2.5309 2.1582 1.4257 0.9465 1.0634 1.1689 1.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.97181926 -Hartree energ DENC = -3034.52885265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82324280 PAW double counting = 5906.32590235 -5844.88262602 entropy T*S EENTRO = 0.01445581 eigenvalues EBANDS = -567.71633629 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35724354 eV energy without entropy = -91.37169934 energy(sigma->0) = -91.36206214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.3365414E-02 (-0.7314523E-04) number of electron 49.9999917 magnetization augmentation part 2.0629376 magnetization Broyden mixing: rms(total) = 0.36512E-02 rms(broyden)= 0.36485E-02 rms(prec ) = 0.58417E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8872 5.3603 2.6540 2.2664 1.4331 0.9257 1.1073 1.1073 1.0653 1.0653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.97181926 -Hartree energ DENC = -3035.19238802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83083955 PAW double counting = 5912.80305530 -5851.36159122 entropy T*S EENTRO = 0.01449748 eigenvalues EBANDS = -567.06199250 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36060895 eV energy without entropy = -91.37510643 energy(sigma->0) = -91.36544144 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) :-0.1180579E-02 (-0.1286692E-04) number of electron 49.9999917 magnetization augmentation part 2.0626187 magnetization Broyden mixing: rms(total) = 0.32724E-02 rms(broyden)= 0.32720E-02 rms(prec ) = 0.47425E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9720 6.1522 2.8083 2.3471 1.9160 1.1815 1.1815 0.9562 0.9562 1.1104 1.1104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.97181926 -Hartree energ DENC = -3035.33974077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83364636 PAW double counting = 5913.73824978 -5852.29767218 entropy T*S EENTRO = 0.01447818 eigenvalues EBANDS = -566.91772136 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36178953 eV energy without entropy = -91.37626771 energy(sigma->0) = -91.36661559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.1491495E-02 (-0.3336413E-04) number of electron 49.9999917 magnetization augmentation part 2.0637280 magnetization Broyden mixing: rms(total) = 0.17087E-02 rms(broyden)= 0.17061E-02 rms(prec ) = 0.24916E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0315 6.9261 3.2572 2.5588 2.0069 1.2581 1.1574 1.1574 0.9490 0.9490 1.0634 1.0634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.97181926 -Hartree energ DENC = -3035.22422022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82091071 PAW double counting = 5907.96963011 -5846.52647567 entropy T*S EENTRO = 0.01445332 eigenvalues EBANDS = -567.02454973 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36328103 eV energy without entropy = -91.37773435 energy(sigma->0) = -91.36809880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.4172389E-03 (-0.6194740E-05) number of electron 49.9999917 magnetization augmentation part 2.0637800 magnetization Broyden mixing: rms(total) = 0.12186E-02 rms(broyden)= 0.12182E-02 rms(prec ) = 0.15931E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0277 7.0701 3.5185 2.6136 2.2624 1.6674 1.0727 1.0727 1.1208 1.1208 0.9067 0.9532 0.9532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.97181926 -Hartree energ DENC = -3035.23185739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82075073 PAW double counting = 5908.72727452 -5847.28458268 entropy T*S EENTRO = 0.01446820 eigenvalues EBANDS = -567.01672210 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36369826 eV energy without entropy = -91.37816646 energy(sigma->0) = -91.36852100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 565 total energy-change (2. order) :-0.2420256E-03 (-0.3936903E-05) number of electron 49.9999917 magnetization augmentation part 2.0636426 magnetization Broyden mixing: rms(total) = 0.86767E-03 rms(broyden)= 0.86729E-03 rms(prec ) = 0.10715E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0523 7.3423 4.1945 2.6535 2.4451 1.7922 0.9795 0.9795 1.1614 1.1614 1.0807 1.0807 0.9208 0.8878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.97181926 -Hartree energ DENC = -3035.20407176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81958695 PAW double counting = 5908.41440156 -5846.97171639 entropy T*S EENTRO = 0.01447151 eigenvalues EBANDS = -567.04358261 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36394029 eV energy without entropy = -91.37841180 energy(sigma->0) = -91.36876413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.6239980E-04 (-0.8170113E-06) number of electron 49.9999917 magnetization augmentation part 2.0634676 magnetization Broyden mixing: rms(total) = 0.40222E-03 rms(broyden)= 0.40203E-03 rms(prec ) = 0.53775E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0433 7.5889 4.3957 2.7302 2.4163 1.8907 1.0401 1.0401 1.1784 1.1784 1.1241 1.1241 0.9741 0.9741 0.9515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.97181926 -Hartree energ DENC = -3035.21450292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82049547 PAW double counting = 5909.33480926 -5847.89250295 entropy T*S EENTRO = 0.01447121 eigenvalues EBANDS = -567.03374322 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36400269 eV energy without entropy = -91.37847390 energy(sigma->0) = -91.36882643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) :-0.2980431E-04 (-0.5713491E-06) number of electron 49.9999917 magnetization augmentation part 2.0634287 magnetization Broyden mixing: rms(total) = 0.15254E-03 rms(broyden)= 0.15210E-03 rms(prec ) = 0.22417E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0457 7.8159 4.6137 2.6677 2.6677 1.9127 1.6937 1.0255 1.0255 1.1462 1.1462 1.1104 1.1104 0.9229 0.9229 0.9044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.97181926 -Hartree energ DENC = -3035.21589435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82079515 PAW double counting = 5909.40826488 -5847.96598509 entropy T*S EENTRO = 0.01446718 eigenvalues EBANDS = -567.03265073 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36403249 eV energy without entropy = -91.37849967 energy(sigma->0) = -91.36885489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 445 total energy-change (2. order) :-0.1610976E-04 (-0.2926350E-06) number of electron 49.9999917 magnetization augmentation part 2.0634398 magnetization Broyden mixing: rms(total) = 0.23296E-03 rms(broyden)= 0.23291E-03 rms(prec ) = 0.29176E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0402 7.9377 4.7751 2.7651 2.7651 2.1316 1.8100 1.0588 1.0588 1.1373 1.1373 1.0811 1.0811 0.9255 0.9255 1.0263 1.0263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.97181926 -Hartree energ DENC = -3035.21145736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82055808 PAW double counting = 5909.39589155 -5847.95360096 entropy T*S EENTRO = 0.01446642 eigenvalues EBANDS = -567.03687679 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36404860 eV energy without entropy = -91.37851502 energy(sigma->0) = -91.36887074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.3711993E-05 (-0.6126768E-07) number of electron 49.9999917 magnetization augmentation part 2.0634398 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.97181926 -Hartree energ DENC = -3035.21114965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82053862 PAW double counting = 5909.41427265 -5847.97195985 entropy T*S EENTRO = 0.01446705 eigenvalues EBANDS = -567.03719159 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36405232 eV energy without entropy = -91.37851936 energy(sigma->0) = -91.36887466 -------------------------------------------------------------------------------------------------------- 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 -79.7070 2 -79.7197 3 -79.7329 4 -79.7482 5 -93.1471 6 -93.1392 7 -93.1635 8 -93.1473 9 -39.6746 10 -39.6493 11 -39.6925 12 -39.6510 13 -39.6987 14 -39.7058 15 -40.4242 16 -39.6822 17 -39.6663 18 -40.4268 E-fermi : -5.7152 XC(G=0): -2.6019 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3278 2.00000 2 -23.8063 2.00000 3 -23.8007 2.00000 4 -23.2555 2.00000 5 -14.3140 2.00000 6 -13.1079 2.00000 7 -13.0426 2.00000 8 -11.0887 2.00000 9 -10.2724 2.00000 10 -9.6511 2.00000 11 -9.3677 2.00000 12 -9.1931 2.00000 13 -9.1304 2.00000 14 -9.0675 2.00000 15 -8.8036 2.00000 16 -8.5295 2.00000 17 -8.1413 2.00000 18 -7.6694 2.00000 19 -7.6209 2.00000 20 -7.1918 2.00000 21 -6.9936 2.00000 22 -6.8679 2.00000 23 -6.2122 2.00247 24 -6.1709 2.00588 25 -5.8775 1.98585 26 0.1699 0.00000 27 0.3938 0.00000 28 0.5257 0.00000 29 0.5728 0.00000 30 0.7542 0.00000 31 1.2983 0.00000 32 1.4092 0.00000 33 1.4964 0.00000 34 1.5862 0.00000 35 1.7772 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3283 2.00000 2 -23.8067 2.00000 3 -23.8011 2.00000 4 -23.2561 2.00000 5 -14.3142 2.00000 6 -13.1083 2.00000 7 -13.0428 2.00000 8 -11.0892 2.00000 9 -10.2707 2.00000 10 -9.6534 2.00000 11 -9.3674 2.00000 12 -9.1944 2.00000 13 -9.1310 2.00000 14 -9.0679 2.00000 15 -8.8038 2.00000 16 -8.5300 2.00000 17 -8.1420 2.00000 18 -7.6698 2.00000 19 -7.6221 2.00000 20 -7.1931 2.00000 21 -6.9942 2.00000 22 -6.8688 2.00000 23 -6.2093 2.00264 24 -6.1714 2.00582 25 -5.8846 2.00223 26 0.2974 0.00000 27 0.3418 0.00000 28 0.5554 0.00000 29 0.6899 0.00000 30 0.7374 0.00000 31 0.9632 0.00000 32 1.4051 0.00000 33 1.5622 0.00000 34 1.6807 0.00000 35 1.6979 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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--------------------------------------------------- free energy TOTEN = -91.3640523154 eV energy without entropy= -91.3785193631 energy(sigma->0) = -91.36887466 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.978 0.005 4.218 2 1.235 2.975 0.005 4.216 3 1.237 2.971 0.005 4.213 4 1.235 2.976 0.005 4.216 5 0.672 0.955 0.305 1.932 6 0.672 0.957 0.308 1.937 7 0.673 0.957 0.306 1.937 8 0.672 0.957 0.307 1.936 9 0.152 0.001 0.000 0.153 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 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.157 0.001 0.000 0.159 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.16 15.73 1.25 26.14 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.731 User time (sec): 157.983 System time (sec): 0.748 Elapsed time (sec): 158.861 Maximum memory used (kb): 886644. Average memory used (kb): N/A Minor page faults: 154306 Major page faults: 0 Voluntary context switches: 2503