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 01:59:05 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 0.472 0.215 0.494- 6 1.64 5 1.64 2 0.562 0.452 0.401- 6 1.64 8 1.64 3 0.327 0.353 0.676- 7 1.64 5 1.65 4 0.371 0.582 0.540- 8 1.64 7 1.65 5 0.335 0.216 0.585- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.604 0.299 0.445- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.297 0.515 0.671- 13 1.48 14 1.49 3 1.64 4 1.65 8 0.508 0.599 0.451- 16 1.48 17 1.49 4 1.64 2 1.64 9 0.339 0.101 0.678- 5 1.49 10 0.218 0.211 0.494- 5 1.49 11 0.659 0.231 0.325- 6 1.48 12 0.702 0.307 0.556- 6 1.49 13 0.151 0.538 0.657- 7 1.48 14 0.351 0.574 0.796- 7 1.49 15 0.323 0.884 0.416- 18 0.75 16 0.476 0.678 0.330- 8 1.48 17 0.612 0.665 0.535- 8 1.49 18 0.303 0.853 0.481- 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) 0.471793430 0.214786990 0.493949370 0.561930490 0.452081570 0.400895330 0.326788800 0.353037080 0.676428490 0.370736930 0.582087070 0.539752430 0.335171380 0.216238930 0.585154420 0.603679100 0.299343770 0.444533170 0.297148250 0.514639210 0.670866230 0.507893500 0.598785350 0.451464640 0.338711180 0.100690180 0.678393030 0.217841330 0.210767500 0.493541600 0.658855920 0.231116770 0.324920300 0.702342120 0.307476800 0.556016070 0.151186970 0.538423310 0.657380860 0.351465280 0.574187180 0.795708350 0.322567850 0.883812110 0.415854980 0.476342890 0.677670110 0.329893450 0.612230920 0.664740030 0.535391050 0.303399810 0.852634040 0.480914190 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) 0.47179343 0.21478699 0.49394937 0.56193049 0.45208157 0.40089533 0.32678880 0.35303708 0.67642849 0.37073693 0.58208707 0.53975243 0.33517138 0.21623893 0.58515442 0.60367910 0.29934377 0.44453317 0.29714825 0.51463921 0.67086623 0.50789350 0.59878535 0.45146464 0.33871118 0.10069018 0.67839303 0.21784133 0.21076750 0.49354160 0.65885592 0.23111677 0.32492030 0.70234212 0.30747680 0.55601607 0.15118697 0.53842331 0.65738086 0.35146528 0.57418718 0.79570835 0.32256785 0.88381211 0.41585498 0.47634289 0.67767011 0.32989345 0.61223092 0.66474003 0.53539105 0.30339981 0.85263404 0.48091419 position of ions in cartesian coordinates (Angst): 4.71793430 2.14786990 4.93949370 5.61930490 4.52081570 4.00895330 3.26788800 3.53037080 6.76428490 3.70736930 5.82087070 5.39752430 3.35171380 2.16238930 5.85154420 6.03679100 2.99343770 4.44533170 2.97148250 5.14639210 6.70866230 5.07893500 5.98785350 4.51464640 3.38711180 1.00690180 6.78393030 2.17841330 2.10767500 4.93541600 6.58855920 2.31116770 3.24920300 7.02342120 3.07476800 5.56016070 1.51186970 5.38423310 6.57380860 3.51465280 5.74187180 7.95708350 3.22567850 8.83812110 4.15854980 4.76342890 6.77670110 3.29893450 6.12230920 6.64740030 5.35391050 3.03399810 8.52634040 4.80914190 -------------------------------------------------------------------------------------------------------- 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 1341 Maximum index for augmentation-charges 4062 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3747283E+03 (-0.1428239E+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 = 1078.03726465 -Hartree energ DENC = -2869.15191333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09055626 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01910354 eigenvalues EBANDS = -266.99156343 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.72826569 eV energy without entropy = 374.70916214 energy(sigma->0) = 374.72189784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3722534E+03 (-0.3599060E+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 = 1078.03726465 -Hartree energ DENC = -2869.15191333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09055626 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00369039 eigenvalues EBANDS = -639.22950542 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.47491054 eV energy without entropy = 2.47122015 energy(sigma->0) = 2.47368041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9930739E+02 (-0.9897300E+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 = 1078.03726465 -Hartree energ DENC = -2869.15191333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09055626 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01445371 eigenvalues EBANDS = -738.54765853 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.83247925 eV energy without entropy = -96.84693296 energy(sigma->0) = -96.83729715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4431870E+01 (-0.4422599E+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 = 1078.03726465 -Hartree energ DENC = -2869.15191333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09055626 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01848506 eigenvalues EBANDS = -742.98355997 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.26434934 eV energy without entropy = -101.28283440 energy(sigma->0) = -101.27051103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8638414E-01 (-0.8634634E-01) number of electron 50.0000053 magnetization augmentation part 2.7006740 magnetization Broyden mixing: rms(total) = 0.22718E+01 rms(broyden)= 0.22710E+01 rms(prec ) = 0.27754E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.03726465 -Hartree energ DENC = -2869.15191333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09055626 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01814099 eigenvalues EBANDS = -743.06960004 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.35073348 eV energy without entropy = -101.36887448 energy(sigma->0) = -101.35678048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8673882E+01 (-0.3091554E+01) number of electron 50.0000043 magnetization augmentation part 2.1323909 magnetization Broyden mixing: rms(total) = 0.11926E+01 rms(broyden)= 0.11923E+01 rms(prec ) = 0.13251E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1895 1.1895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.03726465 -Hartree energ DENC = -2971.24740489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.92860698 PAW double counting = 3158.27314680 -3096.66655179 entropy T*S EENTRO = 0.01709360 eigenvalues EBANDS = -637.65415817 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.67685163 eV energy without entropy = -92.69394524 energy(sigma->0) = -92.68254950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8723668E+00 (-0.1714095E+00) number of electron 50.0000043 magnetization augmentation part 2.0461847 magnetization Broyden mixing: rms(total) = 0.47977E+00 rms(broyden)= 0.47970E+00 rms(prec ) = 0.58387E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2756 1.1116 1.4396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.03726465 -Hartree energ DENC = -2997.72217646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.11283573 PAW double counting = 4880.18612473 -4818.70615710 entropy T*S EENTRO = 0.01513048 eigenvalues EBANDS = -612.36265805 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80448483 eV energy without entropy = -91.81961530 energy(sigma->0) = -91.80952832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3773907E+00 (-0.5418906E-01) number of electron 50.0000043 magnetization augmentation part 2.0648628 magnetization Broyden mixing: rms(total) = 0.16351E+00 rms(broyden)= 0.16350E+00 rms(prec ) = 0.22290E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4728 2.1957 1.1113 1.1113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.03726465 -Hartree energ DENC = -3013.44008877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.41740452 PAW double counting = 5649.69562780 -5588.22781833 entropy T*S EENTRO = 0.01395818 eigenvalues EBANDS = -597.55859340 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.42709415 eV energy without entropy = -91.44105233 energy(sigma->0) = -91.43174688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8273206E-01 (-0.1315497E-01) number of electron 50.0000043 magnetization augmentation part 2.0671418 magnetization Broyden mixing: rms(total) = 0.42513E-01 rms(broyden)= 0.42491E-01 rms(prec ) = 0.85969E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5855 2.4446 1.0961 1.0961 1.7054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.03726465 -Hartree energ DENC = -3029.27268220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42286641 PAW double counting = 5953.12768488 -5891.71255999 entropy T*S EENTRO = 0.01392444 eigenvalues EBANDS = -582.59601148 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34436209 eV energy without entropy = -91.35828653 energy(sigma->0) = -91.34900357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 784 total energy-change (2. order) : 0.8811554E-02 (-0.4615725E-02) number of electron 50.0000043 magnetization augmentation part 2.0564556 magnetization Broyden mixing: rms(total) = 0.30396E-01 rms(broyden)= 0.30384E-01 rms(prec ) = 0.53377E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6481 2.4814 2.4814 0.9517 1.1629 1.1629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.03726465 -Hartree energ DENC = -3039.34643808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81503670 PAW double counting = 5964.23127224 -5902.83117750 entropy T*S EENTRO = 0.01423614 eigenvalues EBANDS = -572.89089588 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33555054 eV energy without entropy = -91.34978668 energy(sigma->0) = -91.34029592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.4454733E-02 (-0.1321793E-02) number of electron 50.0000043 magnetization augmentation part 2.0638821 magnetization Broyden mixing: rms(total) = 0.14300E-01 rms(broyden)= 0.14292E-01 rms(prec ) = 0.29963E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6621 2.8143 1.9458 1.9458 0.9496 1.1585 1.1585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.03726465 -Hartree energ DENC = -3040.45931945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71570790 PAW double counting = 5882.82647954 -5821.37828414 entropy T*S EENTRO = 0.01417371 eigenvalues EBANDS = -571.73117868 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34000527 eV energy without entropy = -91.35417898 energy(sigma->0) = -91.34472984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.2924780E-02 (-0.2950797E-03) number of electron 50.0000043 magnetization augmentation part 2.0644136 magnetization Broyden mixing: rms(total) = 0.11776E-01 rms(broyden)= 0.11775E-01 rms(prec ) = 0.19875E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7945 3.6756 2.5600 2.0248 0.9716 1.0233 1.1530 1.1530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.03726465 -Hartree energ DENC = -3043.50101463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81438036 PAW double counting = 5899.26667348 -5837.81541080 entropy T*S EENTRO = 0.01414653 eigenvalues EBANDS = -568.79412085 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34293005 eV energy without entropy = -91.35707659 energy(sigma->0) = -91.34764556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.3914967E-02 (-0.1921090E-03) number of electron 50.0000043 magnetization augmentation part 2.0612576 magnetization Broyden mixing: rms(total) = 0.44390E-02 rms(broyden)= 0.44342E-02 rms(prec ) = 0.87433E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8735 4.5076 2.5592 2.1749 1.4751 0.9842 0.9842 1.1514 1.1514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.03726465 -Hartree energ DENC = -3045.24721820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83720538 PAW double counting = 5903.67267707 -5842.22411801 entropy T*S EENTRO = 0.01419757 eigenvalues EBANDS = -567.07200467 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34684502 eV energy without entropy = -91.36104259 energy(sigma->0) = -91.35157754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.3286846E-02 (-0.5238589E-04) number of electron 50.0000043 magnetization augmentation part 2.0613276 magnetization Broyden mixing: rms(total) = 0.30979E-02 rms(broyden)= 0.30964E-02 rms(prec ) = 0.52192E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9468 5.6024 2.6825 2.3903 1.6092 0.9198 1.0707 1.0707 1.0879 1.0879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.03726465 -Hartree energ DENC = -3045.76200927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83935166 PAW double counting = 5908.07726765 -5846.62867829 entropy T*S EENTRO = 0.01422512 eigenvalues EBANDS = -566.56270458 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35013186 eV energy without entropy = -91.36435699 energy(sigma->0) = -91.35487357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1611808E-02 (-0.1368468E-04) number of electron 50.0000043 magnetization augmentation part 2.0609440 magnetization Broyden mixing: rms(total) = 0.31121E-02 rms(broyden)= 0.31118E-02 rms(prec ) = 0.43745E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9972 6.2139 2.7620 2.1686 2.1686 0.9593 0.9593 1.2029 1.2029 1.1673 1.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.03726465 -Hartree energ DENC = -3045.97302537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84354523 PAW double counting = 5909.24088247 -5847.79403780 entropy T*S EENTRO = 0.01421472 eigenvalues EBANDS = -566.35573878 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35174367 eV energy without entropy = -91.36595840 energy(sigma->0) = -91.35648191 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 655 total energy-change (2. order) :-0.1248995E-02 (-0.3193707E-04) number of electron 50.0000043 magnetization augmentation part 2.0621463 magnetization Broyden mixing: rms(total) = 0.19709E-02 rms(broyden)= 0.19687E-02 rms(prec ) = 0.26858E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0096 6.8700 3.2286 2.5314 2.0092 1.1561 1.1561 1.2163 0.9421 0.9421 1.0268 1.0268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.03726465 -Hartree energ DENC = -3045.76968861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82729436 PAW double counting = 5900.98979716 -5839.53979746 entropy T*S EENTRO = 0.01418944 eigenvalues EBANDS = -566.54720340 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35299267 eV energy without entropy = -91.36718211 energy(sigma->0) = -91.35772248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.2347958E-03 (-0.3718831E-05) number of electron 50.0000043 magnetization augmentation part 2.0620239 magnetization Broyden mixing: rms(total) = 0.13101E-02 rms(broyden)= 0.13099E-02 rms(prec ) = 0.17143E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0020 7.0986 3.4108 2.5581 2.1316 1.5706 1.1594 1.1594 1.1378 1.1378 0.9435 0.9435 0.7726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.03726465 -Hartree energ DENC = -3045.81114674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82956897 PAW double counting = 5902.93614356 -5841.48699860 entropy T*S EENTRO = 0.01420402 eigenvalues EBANDS = -566.50741451 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35322746 eV energy without entropy = -91.36743148 energy(sigma->0) = -91.35796214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 614 total energy-change (2. order) :-0.2381177E-03 (-0.5332971E-05) number of electron 50.0000043 magnetization augmentation part 2.0618176 magnetization Broyden mixing: rms(total) = 0.10240E-02 rms(broyden)= 0.10232E-02 rms(prec ) = 0.13067E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0305 7.3232 4.1176 2.5209 2.5209 1.8176 1.1443 1.1443 1.0650 1.0650 0.9137 0.9137 0.9251 0.9251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.03726465 -Hartree energ DENC = -3045.79189028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82911242 PAW double counting = 5903.15327703 -5841.70420019 entropy T*S EENTRO = 0.01421395 eigenvalues EBANDS = -566.52639435 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35346558 eV energy without entropy = -91.36767953 energy(sigma->0) = -91.35820357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.7985034E-04 (-0.7932470E-06) number of electron 50.0000043 magnetization augmentation part 2.0617658 magnetization Broyden mixing: rms(total) = 0.52466E-03 rms(broyden)= 0.52460E-03 rms(prec ) = 0.67257E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0365 7.6297 4.2955 2.7180 2.3581 1.9356 1.0711 1.0711 1.1721 1.1721 1.1385 1.1385 0.9390 0.9356 0.9356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.03726465 -Hartree energ DENC = -3045.77963938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82876162 PAW double counting = 5903.34166081 -5841.89266762 entropy T*S EENTRO = 0.01420777 eigenvalues EBANDS = -566.53828448 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35354543 eV energy without entropy = -91.36775320 energy(sigma->0) = -91.35828136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.3620757E-04 (-0.1766219E-05) number of electron 50.0000043 magnetization augmentation part 2.0616622 magnetization Broyden mixing: rms(total) = 0.42717E-03 rms(broyden)= 0.42651E-03 rms(prec ) = 0.55393E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0170 7.7506 4.5691 2.6417 2.6417 1.6414 1.6414 0.9769 0.9769 1.1912 1.1912 1.1636 1.1636 0.9260 0.9260 0.8544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.03726465 -Hartree energ DENC = -3045.79712933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82994798 PAW double counting = 5903.87618081 -5842.42740228 entropy T*S EENTRO = 0.01420209 eigenvalues EBANDS = -566.52179676 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35358164 eV energy without entropy = -91.36778373 energy(sigma->0) = -91.35831567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.1683381E-04 (-0.3155903E-06) number of electron 50.0000043 magnetization augmentation part 2.0616766 magnetization Broyden mixing: rms(total) = 0.32699E-03 rms(broyden)= 0.32697E-03 rms(prec ) = 0.41507E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0226 7.9060 4.7998 2.8008 2.6239 1.9452 1.8786 1.0256 1.0256 1.2074 1.2074 1.1276 1.1276 0.9273 0.9273 0.9154 0.9154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.03726465 -Hartree energ DENC = -3045.78716931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82933548 PAW double counting = 5903.85139108 -5842.40255669 entropy T*S EENTRO = 0.01420435 eigenvalues EBANDS = -566.53121923 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35359847 eV energy without entropy = -91.36780282 energy(sigma->0) = -91.35833326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) :-0.5209570E-05 (-0.2094794E-06) number of electron 50.0000043 magnetization augmentation part 2.0616766 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.03726465 -Hartree energ DENC = -3045.78946597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82950172 PAW double counting = 5904.02109805 -5842.57229198 entropy T*S EENTRO = 0.01420686 eigenvalues EBANDS = -566.52906821 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35360368 eV energy without entropy = -91.36781054 energy(sigma->0) = -91.35833930 -------------------------------------------------------------------------------------------------------- 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 -79.6870 2 -79.6817 3 -79.7351 4 -79.7381 5 -93.1432 6 -93.1237 7 -93.1799 8 -93.1206 9 -39.6860 10 -39.6549 11 -39.6966 12 -39.6419 13 -39.7283 14 -39.7236 15 -40.4278 16 -39.6601 17 -39.6447 18 -40.4369 E-fermi : -5.7251 XC(G=0): -2.5961 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3228 2.00000 2 -23.7934 2.00000 3 -23.7904 2.00000 4 -23.2384 2.00000 5 -14.2825 2.00000 6 -13.0677 2.00000 7 -13.0198 2.00000 8 -11.0449 2.00000 9 -10.2972 2.00000 10 -9.6743 2.00000 11 -9.4164 2.00000 12 -9.1914 2.00000 13 -9.1696 2.00000 14 -8.9955 2.00000 15 -8.8004 2.00000 16 -8.4810 2.00000 17 -8.1247 2.00000 18 -7.6893 2.00000 19 -7.6109 2.00000 20 -7.1523 2.00000 21 -6.9529 2.00000 22 -6.8328 2.00000 23 -6.2292 2.00211 24 -6.1846 2.00545 25 -5.8882 1.98788 26 0.1910 0.00000 27 0.4014 0.00000 28 0.4993 0.00000 29 0.6037 0.00000 30 0.7476 0.00000 31 1.3023 0.00000 32 1.4122 0.00000 33 1.5114 0.00000 34 1.5337 0.00000 35 1.7751 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3232 2.00000 2 -23.7939 2.00000 3 -23.7909 2.00000 4 -23.2389 2.00000 5 -14.2827 2.00000 6 -13.0682 2.00000 7 -13.0200 2.00000 8 -11.0455 2.00000 9 -10.2956 2.00000 10 -9.6764 2.00000 11 -9.4161 2.00000 12 -9.1925 2.00000 13 -9.1704 2.00000 14 -8.9959 2.00000 15 -8.8004 2.00000 16 -8.4815 2.00000 17 -8.1252 2.00000 18 -7.6899 2.00000 19 -7.6119 2.00000 20 -7.1536 2.00000 21 -6.9538 2.00000 22 -6.8338 2.00000 23 -6.2252 2.00231 24 -6.1854 2.00537 25 -5.8955 2.00448 26 0.3233 0.00000 27 0.3414 0.00000 28 0.5987 0.00000 29 0.6737 0.00000 30 0.7140 0.00000 31 0.9443 0.00000 32 1.4353 0.00000 33 1.4839 0.00000 34 1.6795 0.00000 35 1.7199 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.348E+02 0.187E+03 0.588E+02 0.357E+02 -.204E+03 -.672E+02 -.874E+00 0.167E+02 0.839E+01 0.728E-05 0.255E-03 0.166E-03 -.120E+03 -.418E+02 0.168E+03 0.122E+03 0.430E+02 -.187E+03 -.219E+01 -.118E+01 0.188E+02 0.112E-03 0.217E-03 -.142E-03 0.742E+02 0.556E+02 -.191E+03 -.699E+02 -.608E+02 0.210E+03 -.419E+01 0.513E+01 -.189E+02 -.315E-04 -.223E-04 0.380E-03 0.943E+02 -.156E+03 0.181E+02 -.107E+03 0.166E+03 -.263E+02 0.128E+02 -.967E+01 0.839E+01 0.113E-03 -.428E-06 0.749E-04 0.113E+03 0.141E+03 -.234E+02 -.115E+03 -.143E+03 0.233E+02 0.257E+01 0.224E+01 0.251E-01 -.111E-03 0.292E-03 0.358E-03 -.169E+03 0.787E+02 0.405E+02 0.172E+03 -.795E+02 -.404E+02 -.328E+01 0.880E+00 -.116E+00 0.477E-04 0.236E-03 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(eV) --------------------------------------------------- free energy TOTEN = -91.3536036831 eV energy without entropy= -91.3678105445 energy(sigma->0) = -91.35833930 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.975 0.005 4.216 2 1.236 2.975 0.005 4.216 3 1.237 2.971 0.005 4.213 4 1.235 2.975 0.005 4.216 5 0.673 0.955 0.305 1.933 6 0.672 0.957 0.307 1.936 7 0.673 0.956 0.304 1.933 8 0.673 0.958 0.308 1.938 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.158 0.001 0.000 0.159 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.158 0.001 0.000 0.159 -------------------------------------------------- tot 9.17 15.73 1.24 26.14 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): 157.381 User time (sec): 156.589 System time (sec): 0.792 Elapsed time (sec): 157.516 Maximum memory used (kb): 885644. Average memory used (kb): N/A Minor page faults: 168088 Major page faults: 0 Voluntary context switches: 2594