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 06:11:56 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 0.256 0.488- 6 1.64 5 1.64 2 0.548 0.502 0.419- 6 1.63 8 1.64 3 0.291 0.349 0.676- 5 1.64 7 1.64 4 0.273 0.586 0.561- 18 0.97 7 1.66 5 0.326 0.229 0.570- 10 1.49 9 1.49 3 1.64 1 1.64 6 0.593 0.348 0.445- 11 1.49 12 1.49 2 1.63 1 1.64 7 0.250 0.506 0.704- 14 1.49 13 1.50 3 1.64 4 1.66 8 0.569 0.664 0.400- 15 1.48 16 1.49 17 1.49 2 1.64 9 0.342 0.104 0.649- 5 1.49 10 0.216 0.217 0.469- 5 1.49 11 0.648 0.291 0.319- 6 1.49 12 0.696 0.345 0.553- 6 1.49 13 0.107 0.516 0.748- 7 1.50 14 0.343 0.557 0.809- 7 1.49 15 0.439 0.732 0.424- 8 1.48 16 0.612 0.691 0.260- 8 1.49 17 0.673 0.713 0.494- 8 1.49 18 0.220 0.665 0.542- 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) 0.465320790 0.255545570 0.488009520 0.547816600 0.502459890 0.419087120 0.291275030 0.349210860 0.676434350 0.272547070 0.585794090 0.561025780 0.325550490 0.229291650 0.570044820 0.593164130 0.348308970 0.444575020 0.249906940 0.505914100 0.704425560 0.568592030 0.664142890 0.399554230 0.341592880 0.104125160 0.649139190 0.216449740 0.217240460 0.469429080 0.647646750 0.290933760 0.318548150 0.695699920 0.344771290 0.553078060 0.106764900 0.516032710 0.748358620 0.342925090 0.557056040 0.809080800 0.439362620 0.732261590 0.424094670 0.611653730 0.691340820 0.259971760 0.673409150 0.713202240 0.493989020 0.220408150 0.664885780 0.542212380 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) 0.46532079 0.25554557 0.48800952 0.54781660 0.50245989 0.41908712 0.29127503 0.34921086 0.67643435 0.27254707 0.58579409 0.56102578 0.32555049 0.22929165 0.57004482 0.59316413 0.34830897 0.44457502 0.24990694 0.50591410 0.70442556 0.56859203 0.66414289 0.39955423 0.34159288 0.10412516 0.64913919 0.21644974 0.21724046 0.46942908 0.64764675 0.29093376 0.31854815 0.69569992 0.34477129 0.55307806 0.10676490 0.51603271 0.74835862 0.34292509 0.55705604 0.80908080 0.43936262 0.73226159 0.42409467 0.61165373 0.69134082 0.25997176 0.67340915 0.71320224 0.49398902 0.22040815 0.66488578 0.54221238 position of ions in cartesian coordinates (Angst): 4.65320790 2.55545570 4.88009520 5.47816600 5.02459890 4.19087120 2.91275030 3.49210860 6.76434350 2.72547070 5.85794090 5.61025780 3.25550490 2.29291650 5.70044820 5.93164130 3.48308970 4.44575020 2.49906940 5.05914100 7.04425560 5.68592030 6.64142890 3.99554230 3.41592880 1.04125160 6.49139190 2.16449740 2.17240460 4.69429080 6.47646750 2.90933760 3.18548150 6.95699920 3.44771290 5.53078060 1.06764900 5.16032710 7.48358620 3.42925090 5.57056040 8.09080800 4.39362620 7.32261590 4.24094670 6.11653730 6.91340820 2.59971760 6.73409150 7.13202240 4.93989020 2.20408150 6.64885780 5.42212380 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1340 Maximum index for augmentation-charges 4065 (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 : 632 total energy-change (2. order) : 0.3654619E+03 (-0.1432574E+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 = 918.11557274 -Hartree energ DENC = -2711.70139086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86509493 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00498486 eigenvalues EBANDS = -273.53719374 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.46191621 eV energy without entropy = 365.46690107 energy(sigma->0) = 365.46357783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3636583E+03 (-0.3509572E+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 = 918.11557274 -Hartree energ DENC = -2711.70139086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86509493 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00658636 eigenvalues EBANDS = -637.20710117 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.80357999 eV energy without entropy = 1.79699363 energy(sigma->0) = 1.80138453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.9772803E+02 (-0.9741677E+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 = 918.11557274 -Hartree energ DENC = -2711.70139086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86509493 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02445995 eigenvalues EBANDS = -734.95300053 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.92444578 eV energy without entropy = -95.94890573 energy(sigma->0) = -95.93259910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4368092E+01 (-0.4359068E+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 = 918.11557274 -Hartree energ DENC = -2711.70139086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86509493 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02794581 eigenvalues EBANDS = -739.32457840 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.29253778 eV energy without entropy = -100.32048359 energy(sigma->0) = -100.30185305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.8349208E-01 (-0.8346486E-01) number of electron 50.0000015 magnetization augmentation part 2.6840674 magnetization Broyden mixing: rms(total) = 0.22320E+01 rms(broyden)= 0.22310E+01 rms(prec ) = 0.27462E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 918.11557274 -Hartree energ DENC = -2711.70139086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86509493 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02782289 eigenvalues EBANDS = -739.40794755 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.37602985 eV energy without entropy = -100.40385274 energy(sigma->0) = -100.38530415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8709954E+01 (-0.3117206E+01) number of electron 50.0000015 magnetization augmentation part 2.1190663 magnetization Broyden mixing: rms(total) = 0.11658E+01 rms(broyden)= 0.11654E+01 rms(prec ) = 0.13038E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1704 1.1704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 918.11557274 -Hartree energ DENC = -2816.00885310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.62048549 PAW double counting = 3113.20420013 -3051.63797888 entropy T*S EENTRO = 0.02546033 eigenvalues EBANDS = -631.62011327 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.66607538 eV energy without entropy = -91.69153571 energy(sigma->0) = -91.67456216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8598270E+00 (-0.1787115E+00) number of electron 50.0000013 magnetization augmentation part 2.0361561 magnetization Broyden mixing: rms(total) = 0.48324E+00 rms(broyden)= 0.48316E+00 rms(prec ) = 0.59440E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2692 1.1253 1.4132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 918.11557274 -Hartree energ DENC = -2842.91714182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.72739383 PAW double counting = 4734.53564781 -4673.08878461 entropy T*S EENTRO = 0.02675638 eigenvalues EBANDS = -605.84084392 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.80624840 eV energy without entropy = -90.83300478 energy(sigma->0) = -90.81516719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4130827E+00 (-0.5546005E-01) number of electron 50.0000014 magnetization augmentation part 2.0557598 magnetization Broyden mixing: rms(total) = 0.17069E+00 rms(broyden)= 0.17066E+00 rms(prec ) = 0.23745E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4420 2.1582 1.0840 1.0840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 918.11557274 -Hartree energ DENC = -2859.20810900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.02030212 PAW double counting = 5467.79686649 -5406.36511684 entropy T*S EENTRO = 0.02459852 eigenvalues EBANDS = -590.41243089 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39316567 eV energy without entropy = -90.41776420 energy(sigma->0) = -90.40136518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9249124E-01 (-0.1412831E-01) number of electron 50.0000014 magnetization augmentation part 2.0625393 magnetization Broyden mixing: rms(total) = 0.51058E-01 rms(broyden)= 0.51014E-01 rms(prec ) = 0.10143E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3592 2.2677 1.1398 1.1398 0.8895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 918.11557274 -Hartree energ DENC = -2874.41359296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.97514610 PAW double counting = 5776.43334399 -5715.05226479 entropy T*S EENTRO = 0.02655559 eigenvalues EBANDS = -576.02058630 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30067443 eV energy without entropy = -90.32723003 energy(sigma->0) = -90.30952630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.1141133E-01 (-0.3532570E-02) number of electron 50.0000014 magnetization augmentation part 2.0544028 magnetization Broyden mixing: rms(total) = 0.33891E-01 rms(broyden)= 0.33881E-01 rms(prec ) = 0.69299E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3724 2.1894 1.7329 1.0543 1.0543 0.8312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 918.11557274 -Hartree energ DENC = -2880.76499982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26119844 PAW double counting = 5813.14013606 -5751.77571819 entropy T*S EENTRO = 0.02562009 eigenvalues EBANDS = -569.92622361 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28926310 eV energy without entropy = -90.31488319 energy(sigma->0) = -90.29780313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1929239E-02 (-0.8583026E-03) number of electron 50.0000014 magnetization augmentation part 2.0515022 magnetization Broyden mixing: rms(total) = 0.20891E-01 rms(broyden)= 0.20861E-01 rms(prec ) = 0.47466E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4333 2.3992 2.3992 1.0562 1.0562 0.8446 0.8446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 918.11557274 -Hartree energ DENC = -2884.96872966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36289215 PAW double counting = 5783.07602197 -5721.68909407 entropy T*S EENTRO = 0.02460947 eigenvalues EBANDS = -565.84761613 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29119234 eV energy without entropy = -90.31580181 energy(sigma->0) = -90.29939550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 733 total energy-change (2. order) :-0.2487758E-02 (-0.2777650E-03) number of electron 50.0000014 magnetization augmentation part 2.0522191 magnetization Broyden mixing: rms(total) = 0.12353E-01 rms(broyden)= 0.12320E-01 rms(prec ) = 0.28627E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4282 2.5604 2.5604 1.1747 1.1747 0.9758 0.7759 0.7759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 918.11557274 -Hartree energ DENC = -2888.09132846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43942489 PAW double counting = 5762.37867932 -5700.97423576 entropy T*S EENTRO = 0.02577119 eigenvalues EBANDS = -562.82271522 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29368010 eV energy without entropy = -90.31945129 energy(sigma->0) = -90.30227050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) :-0.3507340E-02 (-0.2250998E-03) number of electron 50.0000014 magnetization augmentation part 2.0539989 magnetization Broyden mixing: rms(total) = 0.95256E-02 rms(broyden)= 0.95224E-02 rms(prec ) = 0.19070E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5628 3.2564 2.4698 1.9898 1.1470 1.1470 0.9454 0.7733 0.7733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 918.11557274 -Hartree energ DENC = -2889.52296498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44948714 PAW double counting = 5747.80198733 -5686.38270523 entropy T*S EENTRO = 0.02524429 eigenvalues EBANDS = -561.41895993 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29718744 eV energy without entropy = -90.32243173 energy(sigma->0) = -90.30560220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) :-0.4585218E-02 (-0.2045639E-03) number of electron 50.0000014 magnetization augmentation part 2.0528816 magnetization Broyden mixing: rms(total) = 0.50143E-02 rms(broyden)= 0.50120E-02 rms(prec ) = 0.96101E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6370 4.3983 2.5482 2.1248 1.1430 1.1430 0.9465 0.9465 0.7415 0.7415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 918.11557274 -Hartree energ DENC = -2891.48648378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48787167 PAW double counting = 5747.54921130 -5686.12983227 entropy T*S EENTRO = 0.02525207 eigenvalues EBANDS = -559.49851558 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30177266 eV energy without entropy = -90.32702473 energy(sigma->0) = -90.31019002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1577777E-02 (-0.3034576E-04) number of electron 50.0000014 magnetization augmentation part 2.0525132 magnetization Broyden mixing: rms(total) = 0.41686E-02 rms(broyden)= 0.41679E-02 rms(prec ) = 0.72955E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6664 4.6808 2.6017 2.3259 1.1471 1.1471 1.1462 1.1462 0.9319 0.7685 0.7685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 918.11557274 -Hartree energ DENC = -2891.74963465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48227893 PAW double counting = 5745.05523595 -5683.63524260 entropy T*S EENTRO = 0.02527130 eigenvalues EBANDS = -559.23198329 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30335043 eV energy without entropy = -90.32862174 energy(sigma->0) = -90.31177420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 716 total energy-change (2. order) :-0.2512021E-02 (-0.7569267E-04) number of electron 50.0000014 magnetization augmentation part 2.0532051 magnetization Broyden mixing: rms(total) = 0.35731E-02 rms(broyden)= 0.35694E-02 rms(prec ) = 0.52747E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6800 5.4025 2.6814 2.2194 1.5365 1.0797 1.0797 1.0066 1.0066 0.9367 0.7654 0.7654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 918.11557274 -Hartree energ DENC = -2891.89468799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47663542 PAW double counting = 5746.32374039 -5684.90353802 entropy T*S EENTRO = 0.02534921 eigenvalues EBANDS = -559.08408540 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30586246 eV energy without entropy = -90.33121166 energy(sigma->0) = -90.31431219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.7573918E-03 (-0.1217548E-04) number of electron 50.0000014 magnetization augmentation part 2.0531620 magnetization Broyden mixing: rms(total) = 0.32994E-02 rms(broyden)= 0.32991E-02 rms(prec ) = 0.45314E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7496 5.9988 2.9949 2.3596 2.0128 1.1565 1.1565 0.9710 0.9242 0.7603 0.7603 0.9502 0.9502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 918.11557274 -Hartree energ DENC = -2891.87925029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47166035 PAW double counting = 5745.19114219 -5683.77167998 entropy T*S EENTRO = 0.02534031 eigenvalues EBANDS = -559.09455637 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30661985 eV energy without entropy = -90.33196016 energy(sigma->0) = -90.31506662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 719 total energy-change (2. order) :-0.5901879E-03 (-0.1587874E-04) number of electron 50.0000014 magnetization augmentation part 2.0529886 magnetization Broyden mixing: rms(total) = 0.16457E-02 rms(broyden)= 0.16443E-02 rms(prec ) = 0.23422E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7524 6.3421 3.1130 2.4293 1.5915 1.5915 1.0132 1.0132 1.1616 1.1616 0.9182 0.9182 0.7639 0.7639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 918.11557274 -Hartree energ DENC = -2891.91916256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47110704 PAW double counting = 5747.35070704 -5685.93157946 entropy T*S EENTRO = 0.02535163 eigenvalues EBANDS = -559.05435766 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30721004 eV energy without entropy = -90.33256167 energy(sigma->0) = -90.31566058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.2990573E-03 (-0.7204668E-05) number of electron 50.0000014 magnetization augmentation part 2.0527706 magnetization Broyden mixing: rms(total) = 0.91773E-03 rms(broyden)= 0.91603E-03 rms(prec ) = 0.12575E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8005 6.9218 3.5753 2.4935 2.2057 0.9793 0.9793 1.3310 1.1574 1.1574 0.9663 0.9559 0.9559 0.7642 0.7642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 918.11557274 -Hartree energ DENC = -2891.90868666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47134648 PAW double counting = 5747.59093141 -5686.17161440 entropy T*S EENTRO = 0.02531953 eigenvalues EBANDS = -559.06552939 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30750909 eV energy without entropy = -90.33282863 energy(sigma->0) = -90.31594894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 463 total energy-change (2. order) :-0.1378399E-03 (-0.1339290E-05) number of electron 50.0000014 magnetization augmentation part 2.0528303 magnetization Broyden mixing: rms(total) = 0.73712E-03 rms(broyden)= 0.73687E-03 rms(prec ) = 0.97577E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8400 7.3834 3.9789 2.5903 2.3006 1.4346 1.0346 1.0346 1.1627 1.1627 0.7647 0.7647 0.9641 0.9641 1.0302 1.0302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 918.11557274 -Hartree energ DENC = -2891.89627056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47043472 PAW double counting = 5746.99344895 -5685.57384242 entropy T*S EENTRO = 0.02530946 eigenvalues EBANDS = -559.07745102 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30764693 eV energy without entropy = -90.33295639 energy(sigma->0) = -90.31608342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 439 total energy-change (2. order) :-0.7610273E-04 (-0.1018080E-05) number of electron 50.0000014 magnetization augmentation part 2.0528210 magnetization Broyden mixing: rms(total) = 0.31193E-03 rms(broyden)= 0.31171E-03 rms(prec ) = 0.44398E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9102 7.6146 4.5790 2.6695 2.5240 2.0076 1.0200 1.0200 1.1859 1.1859 1.1944 1.1146 1.1146 0.7642 0.7642 0.9019 0.9019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 918.11557274 -Hartree energ DENC = -2891.89304670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47042913 PAW double counting = 5746.66586049 -5685.24620506 entropy T*S EENTRO = 0.02530715 eigenvalues EBANDS = -559.08079197 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30772304 eV energy without entropy = -90.33303018 energy(sigma->0) = -90.31615875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 455 total energy-change (2. order) :-0.4413372E-04 (-0.8361141E-06) number of electron 50.0000014 magnetization augmentation part 2.0528547 magnetization Broyden mixing: rms(total) = 0.18201E-03 rms(broyden)= 0.18156E-03 rms(prec ) = 0.24283E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8942 7.6998 4.7803 2.8538 2.5494 2.0159 1.0303 1.0303 1.1773 1.1773 1.2799 1.1362 1.1362 0.7641 0.7641 0.9211 0.9211 0.9640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 918.11557274 -Hartree energ DENC = -2891.88919935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47037255 PAW double counting = 5746.42887120 -5685.00917319 entropy T*S EENTRO = 0.02531384 eigenvalues EBANDS = -559.08467615 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30776717 eV energy without entropy = -90.33308101 energy(sigma->0) = -90.31620512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.6280311E-05 (-0.1252005E-06) number of electron 50.0000014 magnetization augmentation part 2.0528547 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 918.11557274 -Hartree energ DENC = -2891.89163866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47047745 PAW double counting = 5746.38691785 -5684.96723019 entropy T*S EENTRO = 0.02531264 eigenvalues EBANDS = -559.08233647 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30777345 eV energy without entropy = -90.33308609 energy(sigma->0) = -90.31621100 -------------------------------------------------------------------------------------------------------- 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 -79.6471 2 -79.6059 3 -79.5740 4 -79.5253 5 -93.0661 6 -93.0480 7 -92.9497 8 -92.6152 9 -39.5997 10 -39.5808 11 -39.5739 12 -39.5814 13 -39.4982 14 -39.4116 15 -39.5844 16 -39.5824 17 -39.6162 18 -43.9856 E-fermi : -5.6814 XC(G=0): -2.6616 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1629 2.00000 2 -23.9279 2.00000 3 -23.5866 2.00000 4 -23.2716 2.00000 5 -14.0889 2.00000 6 -13.3980 2.00000 7 -12.5079 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-.135E+02 0.297E+02 0.134E+02 -.514E-03 -.569E-03 0.122E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.65321 2.55546 4.88010 -0.005739 0.047691 0.066775 5.47817 5.02460 4.19087 -0.003451 -0.044695 -0.024619 2.91275 3.49211 6.76434 -0.038437 0.044547 0.040937 2.72547 5.85794 5.61026 -0.032291 -0.109477 0.131474 3.25550 2.29292 5.70045 0.021317 0.036484 0.005370 5.93164 3.48309 4.44575 0.088427 -0.148202 0.008757 2.49907 5.05914 7.04426 -0.004844 -0.072927 -0.048434 5.68592 6.64143 3.99554 0.006774 0.004537 0.011213 3.41593 1.04125 6.49139 -0.004128 0.023438 -0.029509 2.16450 2.17240 4.69429 -0.024869 -0.006357 0.006800 6.47647 2.90934 3.18548 -0.008591 -0.003487 -0.017574 6.95700 3.44771 5.53078 -0.033794 -0.002075 0.012825 1.06765 5.16033 7.48359 0.153700 -0.046275 -0.032383 3.42925 5.57056 8.09081 -0.063748 -0.016933 -0.011561 4.39363 7.32262 4.24095 -0.006277 0.121644 0.011777 6.11654 6.91341 2.59972 0.085219 0.024007 -0.121597 6.73409 7.13202 4.93989 -0.015212 0.029860 0.012401 2.20408 6.64886 5.42212 -0.114057 0.118221 -0.022654 ----------------------------------------------------------------------------------- total drift: 0.014607 0.004045 0.013743 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3077734497 eV energy without entropy= -90.3330860913 energy(sigma->0) = -90.31621100 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.234 2.979 0.004 4.217 2 1.231 2.986 0.004 4.222 3 1.233 2.979 0.005 4.217 4 1.244 2.952 0.010 4.207 5 0.670 0.954 0.309 1.932 6 0.668 0.961 0.317 1.946 7 0.673 0.955 0.297 1.925 8 0.687 0.983 0.207 1.877 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 0.152 13 0.151 0.001 0.000 0.152 14 0.152 0.001 0.000 0.153 15 0.152 0.001 0.000 0.153 16 0.152 0.001 0.000 0.152 17 0.151 0.001 0.000 0.151 18 0.155 0.006 0.000 0.161 -------------------------------------------------- tot 9.16 15.76 1.15 26.08 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 162.723 User time (sec): 161.736 System time (sec): 0.988 Elapsed time (sec): 163.312 Maximum memory used (kb): 892880. Average memory used (kb): N/A Minor page faults: 168287 Major page faults: 0 Voluntary context switches: 6312