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 04:05:35 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 0.465 0.253 0.477- 6 1.63 5 1.64 2 0.556 0.477 0.354- 8 1.64 6 1.65 3 0.325 0.378 0.670- 7 1.64 5 1.64 4 0.267 0.642 0.629- 18 0.97 7 1.65 5 0.327 0.251 0.566- 9 1.48 10 1.49 3 1.64 1 1.64 6 0.598 0.335 0.428- 11 1.48 12 1.49 1 1.63 2 1.65 7 0.257 0.514 0.732- 13 1.48 14 1.49 3 1.64 4 1.65 8 0.537 0.639 0.364- 15 1.49 16 1.49 17 1.50 2 1.64 9 0.326 0.125 0.644- 5 1.48 10 0.211 0.260 0.474- 5 1.49 11 0.667 0.252 0.327- 6 1.48 12 0.684 0.366 0.545- 6 1.49 13 0.111 0.493 0.750- 7 1.48 14 0.328 0.540 0.860- 7 1.49 15 0.399 0.675 0.323- 8 1.49 16 0.637 0.707 0.276- 8 1.49 17 0.558 0.686 0.505- 8 1.50 18 0.355 0.679 0.609- 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) 0.465288700 0.252884440 0.476562400 0.556239370 0.476642080 0.354142360 0.325178660 0.377615990 0.670380530 0.267106370 0.642426340 0.628570750 0.327344770 0.251022160 0.565825230 0.597605610 0.335325750 0.427514300 0.257071170 0.513575860 0.731857420 0.537284040 0.639416950 0.363779140 0.325648400 0.124754690 0.643840240 0.211168660 0.259865450 0.473573500 0.667330510 0.251603900 0.327112160 0.683976010 0.366207430 0.544817390 0.111367230 0.493465690 0.750468620 0.328322330 0.540252870 0.859749140 0.398818640 0.674940260 0.322974850 0.636758720 0.707157890 0.275977960 0.558483130 0.686201820 0.504905910 0.355093640 0.679158280 0.609006020 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) 0.46528870 0.25288444 0.47656240 0.55623937 0.47664208 0.35414236 0.32517866 0.37761599 0.67038053 0.26710637 0.64242634 0.62857075 0.32734477 0.25102216 0.56582523 0.59760561 0.33532575 0.42751430 0.25707117 0.51357586 0.73185742 0.53728404 0.63941695 0.36377914 0.32564840 0.12475469 0.64384024 0.21116866 0.25986545 0.47357350 0.66733051 0.25160390 0.32711216 0.68397601 0.36620743 0.54481739 0.11136723 0.49346569 0.75046862 0.32832233 0.54025287 0.85974914 0.39881864 0.67494026 0.32297485 0.63675872 0.70715789 0.27597796 0.55848313 0.68620182 0.50490591 0.35509364 0.67915828 0.60900602 position of ions in cartesian coordinates (Angst): 4.65288700 2.52884440 4.76562400 5.56239370 4.76642080 3.54142360 3.25178660 3.77615990 6.70380530 2.67106370 6.42426340 6.28570750 3.27344770 2.51022160 5.65825230 5.97605610 3.35325750 4.27514300 2.57071170 5.13575860 7.31857420 5.37284040 6.39416950 3.63779140 3.25648400 1.24754690 6.43840240 2.11168660 2.59865450 4.73573500 6.67330510 2.51603900 3.27112160 6.83976010 3.66207430 5.44817390 1.11367230 4.93465690 7.50468620 3.28322330 5.40252870 8.59749140 3.98818640 6.74940260 3.22974850 6.36758720 7.07157890 2.75977960 5.58483130 6.86201820 5.04905910 3.55093640 6.79158280 6.09006020 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1337 Maximum index for augmentation-charges 4068 (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) : 0.3659705E+03 (-0.1430086E+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 = 843.08934899 -Hartree energ DENC = -2637.20703923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87489092 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00124553 eigenvalues EBANDS = -272.51274239 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.97052181 eV energy without entropy = 365.96927628 energy(sigma->0) = 365.97010663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3627749E+03 (-0.3498769E+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 = 843.08934899 -Hartree energ DENC = -2637.20703923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87489092 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00321969 eigenvalues EBANDS = -635.28966249 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.19557587 eV energy without entropy = 3.19235618 energy(sigma->0) = 3.19450264 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.9871076E+02 (-0.9836082E+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 = 843.08934899 -Hartree energ DENC = -2637.20703923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87489092 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02321967 eigenvalues EBANDS = -734.02042490 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.51518656 eV energy without entropy = -95.53840623 energy(sigma->0) = -95.52292645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4714082E+01 (-0.4702593E+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 = 843.08934899 -Hartree energ DENC = -2637.20703923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87489092 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03058707 eigenvalues EBANDS = -738.74187436 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.22926862 eV energy without entropy = -100.25985569 energy(sigma->0) = -100.23946431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9559794E-01 (-0.9554743E-01) number of electron 49.9999892 magnetization augmentation part 2.6715391 magnetization Broyden mixing: rms(total) = 0.22252E+01 rms(broyden)= 0.22242E+01 rms(prec ) = 0.27347E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.08934899 -Hartree energ DENC = -2637.20703923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87489092 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03019886 eigenvalues EBANDS = -738.83708408 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.32486655 eV energy without entropy = -100.35506541 energy(sigma->0) = -100.33493284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8638787E+01 (-0.3090622E+01) number of electron 49.9999909 magnetization augmentation part 2.1089507 magnetization Broyden mixing: rms(total) = 0.11680E+01 rms(broyden)= 0.11676E+01 rms(prec ) = 0.13003E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1714 1.1714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.08934899 -Hartree energ DENC = -2740.08961334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.64964963 PAW double counting = 3110.62102176 -3049.03606385 entropy T*S EENTRO = 0.02887241 eigenvalues EBANDS = -632.58444611 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.68607932 eV energy without entropy = -91.71495173 energy(sigma->0) = -91.69570345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8085415E+00 (-0.1835334E+00) number of electron 49.9999911 magnetization augmentation part 2.0220765 magnetization Broyden mixing: rms(total) = 0.48432E+00 rms(broyden)= 0.48425E+00 rms(prec ) = 0.58898E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2680 1.1402 1.3958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.08934899 -Hartree energ DENC = -2766.31769405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.75138080 PAW double counting = 4743.58837253 -4682.11599282 entropy T*S EENTRO = 0.02855402 eigenvalues EBANDS = -607.53665850 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87753783 eV energy without entropy = -90.90609185 energy(sigma->0) = -90.88705584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3750798E+00 (-0.5528923E-01) number of electron 49.9999910 magnetization augmentation part 2.0446041 magnetization Broyden mixing: rms(total) = 0.16646E+00 rms(broyden)= 0.16645E+00 rms(prec ) = 0.22528E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4673 2.1941 1.1039 1.1039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.08934899 -Hartree energ DENC = -2781.22476030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.99628423 PAW double counting = 5470.74178756 -5409.27136228 entropy T*S EENTRO = 0.02472010 eigenvalues EBANDS = -593.49362756 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.50245807 eV energy without entropy = -90.52717816 energy(sigma->0) = -90.51069810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8122561E-01 (-0.1280618E-01) number of electron 49.9999910 magnetization augmentation part 2.0483270 magnetization Broyden mixing: rms(total) = 0.42562E-01 rms(broyden)= 0.42540E-01 rms(prec ) = 0.83407E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5195 2.3770 1.1160 1.1160 1.4690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.08934899 -Hartree energ DENC = -2796.74063365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.00300779 PAW double counting = 5771.31298268 -5709.89657089 entropy T*S EENTRO = 0.02306339 eigenvalues EBANDS = -578.84758195 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42123245 eV energy without entropy = -90.44429584 energy(sigma->0) = -90.42892025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.4441485E-02 (-0.4759796E-02) number of electron 49.9999911 magnetization augmentation part 2.0375832 magnetization Broyden mixing: rms(total) = 0.32960E-01 rms(broyden)= 0.32944E-01 rms(prec ) = 0.55261E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5134 2.1826 2.1826 0.9308 1.1355 1.1355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.08934899 -Hartree energ DENC = -2804.93056448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36048498 PAW double counting = 5809.96364967 -5748.56316114 entropy T*S EENTRO = 0.02218762 eigenvalues EBANDS = -570.99388781 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41679097 eV energy without entropy = -90.43897859 energy(sigma->0) = -90.42418684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4340066E-02 (-0.9310563E-03) number of electron 49.9999910 magnetization augmentation part 2.0424135 magnetization Broyden mixing: rms(total) = 0.11462E-01 rms(broyden)= 0.11457E-01 rms(prec ) = 0.31432E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5347 2.6432 2.0051 1.0108 1.1906 1.1793 1.1793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.08934899 -Hartree energ DENC = -2805.50922931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28626494 PAW double counting = 5752.08822754 -5690.65169374 entropy T*S EENTRO = 0.02217629 eigenvalues EBANDS = -570.38137693 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42113104 eV energy without entropy = -90.44330732 energy(sigma->0) = -90.42852313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.2882860E-02 (-0.6059641E-03) number of electron 49.9999910 magnetization augmentation part 2.0440812 magnetization Broyden mixing: rms(total) = 0.12767E-01 rms(broyden)= 0.12761E-01 rms(prec ) = 0.23241E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5061 2.6139 2.6139 0.9488 1.1452 1.1452 1.0378 1.0378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.08934899 -Hartree energ DENC = -2808.43707740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38883219 PAW double counting = 5760.66412398 -5699.22198381 entropy T*S EENTRO = 0.02186250 eigenvalues EBANDS = -567.56427154 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42401390 eV energy without entropy = -90.44587639 energy(sigma->0) = -90.43130139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 850 total energy-change (2. order) :-0.2715131E-02 (-0.1465080E-03) number of electron 49.9999910 magnetization augmentation part 2.0425347 magnetization Broyden mixing: rms(total) = 0.80711E-02 rms(broyden)= 0.80696E-02 rms(prec ) = 0.14993E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6402 3.2242 2.5654 1.9968 0.9339 1.1026 1.1026 1.0980 1.0980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.08934899 -Hartree energ DENC = -2809.45919961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38607852 PAW double counting = 5744.31653870 -5682.87026002 entropy T*S EENTRO = 0.02166694 eigenvalues EBANDS = -566.54605374 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42672903 eV energy without entropy = -90.44839597 energy(sigma->0) = -90.43395134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.3478306E-02 (-0.1813606E-03) number of electron 49.9999910 magnetization augmentation part 2.0410663 magnetization Broyden mixing: rms(total) = 0.78393E-02 rms(broyden)= 0.78357E-02 rms(prec ) = 0.10987E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7022 4.2424 2.4735 2.3432 1.1790 1.1790 1.0323 0.9023 0.9841 0.9841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.08934899 -Hartree energ DENC = -2811.02143804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42803056 PAW double counting = 5755.02082389 -5693.57400034 entropy T*S EENTRO = 0.02143917 eigenvalues EBANDS = -565.02956276 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43020733 eV energy without entropy = -90.45164651 energy(sigma->0) = -90.43735372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) :-0.1342914E-02 (-0.3174013E-04) number of electron 49.9999910 magnetization augmentation part 2.0405844 magnetization Broyden mixing: rms(total) = 0.50324E-02 rms(broyden)= 0.50316E-02 rms(prec ) = 0.72799E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6933 4.6360 2.4839 2.4839 1.0750 1.0750 1.1542 1.1542 1.0513 0.9096 0.9096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.08934899 -Hartree energ DENC = -2811.42051113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43577420 PAW double counting = 5753.64498923 -5692.19965066 entropy T*S EENTRO = 0.02137934 eigenvalues EBANDS = -564.63803141 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43155025 eV energy without entropy = -90.45292959 energy(sigma->0) = -90.43867669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1370777E-02 (-0.9203941E-04) number of electron 49.9999910 magnetization augmentation part 2.0423659 magnetization Broyden mixing: rms(total) = 0.37149E-02 rms(broyden)= 0.37096E-02 rms(prec ) = 0.52422E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7693 5.3575 2.6605 2.6605 1.5069 1.0641 1.0641 1.0752 1.0752 1.0650 1.0650 0.8679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.08934899 -Hartree energ DENC = -2811.35661421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42355898 PAW double counting = 5749.43908286 -5687.99073885 entropy T*S EENTRO = 0.02147761 eigenvalues EBANDS = -564.69418760 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43292102 eV energy without entropy = -90.45439864 energy(sigma->0) = -90.44008023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) :-0.7766222E-03 (-0.1715072E-04) number of electron 49.9999910 magnetization augmentation part 2.0423301 magnetization Broyden mixing: rms(total) = 0.31284E-02 rms(broyden)= 0.31280E-02 rms(prec ) = 0.39300E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7468 5.9619 2.7663 2.3215 1.9228 0.9945 0.9945 1.1179 1.1179 0.9548 0.8696 0.9696 0.9696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.08934899 -Hartree energ DENC = -2811.42931218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42249618 PAW double counting = 5749.92592171 -5688.47870235 entropy T*S EENTRO = 0.02150357 eigenvalues EBANDS = -564.62010478 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43369765 eV energy without entropy = -90.45520122 energy(sigma->0) = -90.44086550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.1391203E-03 (-0.3003265E-05) number of electron 49.9999910 magnetization augmentation part 2.0423387 magnetization Broyden mixing: rms(total) = 0.24184E-02 rms(broyden)= 0.24183E-02 rms(prec ) = 0.31218E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8192 6.5116 3.1195 2.4623 2.0305 1.0714 1.0714 1.0990 1.0990 1.1735 1.1735 1.0356 0.9009 0.9009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.08934899 -Hartree energ DENC = -2811.38128642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41867502 PAW double counting = 5749.31034215 -5687.86258106 entropy T*S EENTRO = 0.02147319 eigenvalues EBANDS = -564.66495984 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43383677 eV energy without entropy = -90.45530995 energy(sigma->0) = -90.44099450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 644 total energy-change (2. order) :-0.3289030E-03 (-0.7248352E-05) number of electron 49.9999910 magnetization augmentation part 2.0419246 magnetization Broyden mixing: rms(total) = 0.12770E-02 rms(broyden)= 0.12762E-02 rms(prec ) = 0.16467E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8459 6.8334 3.6915 2.5689 2.2191 1.0237 1.0237 1.1034 1.1034 1.3184 1.1625 1.1625 0.9549 0.8386 0.8386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.08934899 -Hartree energ DENC = -2811.42028069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42012838 PAW double counting = 5752.36267426 -5690.91528089 entropy T*S EENTRO = 0.02139930 eigenvalues EBANDS = -564.62730621 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43416567 eV energy without entropy = -90.45556497 energy(sigma->0) = -90.44129877 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 541 total energy-change (2. order) :-0.9815937E-04 (-0.2415816E-05) number of electron 49.9999910 magnetization augmentation part 2.0419008 magnetization Broyden mixing: rms(total) = 0.56444E-03 rms(broyden)= 0.56377E-03 rms(prec ) = 0.73746E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8323 7.2113 3.9265 2.5579 2.2786 1.5996 0.9728 0.9728 1.1002 1.1002 1.1343 1.1343 0.9218 0.8695 0.8523 0.8523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.08934899 -Hartree energ DENC = -2811.41239916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41950088 PAW double counting = 5752.70670301 -5691.25929739 entropy T*S EENTRO = 0.02139728 eigenvalues EBANDS = -564.63466863 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43426383 eV energy without entropy = -90.45566111 energy(sigma->0) = -90.44139626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.3415723E-04 (-0.1208617E-05) number of electron 49.9999910 magnetization augmentation part 2.0417712 magnetization Broyden mixing: rms(total) = 0.59839E-03 rms(broyden)= 0.59809E-03 rms(prec ) = 0.74471E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8588 7.4917 4.1005 2.6645 2.2988 1.7697 1.0232 1.0232 1.1443 1.1443 1.1453 1.1453 1.1219 0.9661 0.9661 0.8676 0.8676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.08934899 -Hartree energ DENC = -2811.42166133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42026816 PAW double counting = 5752.85543383 -5691.40834025 entropy T*S EENTRO = 0.02140540 eigenvalues EBANDS = -564.62590398 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43429799 eV energy without entropy = -90.45570339 energy(sigma->0) = -90.44143312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) :-0.4079443E-04 (-0.6041462E-06) number of electron 49.9999910 magnetization augmentation part 2.0417544 magnetization Broyden mixing: rms(total) = 0.42394E-03 rms(broyden)= 0.42389E-03 rms(prec ) = 0.53594E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9083 7.6389 4.6608 2.7664 2.6257 2.1470 1.4703 0.9943 0.9943 1.1503 1.1503 1.0765 1.0765 1.0345 1.0345 0.9186 0.8513 0.8513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.08934899 -Hartree energ DENC = -2811.41675536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42029583 PAW double counting = 5752.16488046 -5690.71782183 entropy T*S EENTRO = 0.02141847 eigenvalues EBANDS = -564.63085655 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43433878 eV energy without entropy = -90.45575725 energy(sigma->0) = -90.44147827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.1238242E-04 (-0.3916056E-06) number of electron 49.9999910 magnetization augmentation part 2.0417996 magnetization Broyden mixing: rms(total) = 0.26601E-03 rms(broyden)= 0.26587E-03 rms(prec ) = 0.33428E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8493 7.6536 4.6851 2.7548 2.7548 2.1623 1.0071 1.0071 1.1540 1.1540 1.4195 1.0481 1.0481 1.0919 1.0919 0.8901 0.8901 0.7374 0.7374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.08934899 -Hartree energ DENC = -2811.40616245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41976489 PAW double counting = 5751.58757483 -5690.14036838 entropy T*S EENTRO = 0.02142245 eigenvalues EBANDS = -564.64108270 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43435116 eV energy without entropy = -90.45577361 energy(sigma->0) = -90.44149198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1736272E-05 (-0.1641866E-06) number of electron 49.9999910 magnetization augmentation part 2.0417996 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.08934899 -Hartree energ DENC = -2811.40544492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41971158 PAW double counting = 5751.58783176 -5690.14057344 entropy T*S EENTRO = 0.02141329 eigenvalues EBANDS = -564.64179135 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43435290 eV energy without entropy = -90.45576619 energy(sigma->0) = -90.44149066 -------------------------------------------------------------------------------------------------------- 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 -79.7507 2 -79.7388 3 -79.7017 4 -79.5617 5 -93.1700 6 -93.1330 7 -92.9258 8 -92.8846 9 -39.7229 10 -39.7238 11 -39.6734 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.979 0.005 4.219 2 1.233 2.976 0.005 4.214 3 1.235 2.979 0.004 4.218 4 1.246 2.942 0.010 4.199 5 0.671 0.957 0.307 1.935 6 0.671 0.960 0.310 1.941 7 0.675 0.964 0.303 1.942 8 0.687 0.981 0.207 1.875 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 0.153 0.001 0.000 0.154 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.152 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.17 15.75 1.15 26.07 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 160.685 User time (sec): 159.877 System time (sec): 0.808 Elapsed time (sec): 160.821 Maximum memory used (kb): 891812. Average memory used (kb): N/A Minor page faults: 181125 Major page faults: 0 Voluntary context switches: 2331