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 06:06:19 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 0.474 0.232 0.495- 6 1.64 5 1.64 2 0.599 0.462 0.423- 6 1.64 8 1.65 3 0.307 0.349 0.678- 7 1.65 5 1.65 4 0.351 0.546 0.503- 7 1.65 8 1.66 5 0.334 0.218 0.581- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.616 0.301 0.452- 12 1.49 11 1.49 1 1.64 2 1.64 7 0.291 0.511 0.652- 13 1.48 14 1.49 3 1.65 4 1.65 8 0.496 0.590 0.435- 16 1.48 17 1.49 2 1.65 4 1.66 9 0.345 0.099 0.668- 5 1.48 10 0.222 0.208 0.482- 5 1.49 11 0.662 0.234 0.327- 6 1.49 12 0.714 0.287 0.563- 6 1.49 13 0.148 0.550 0.651- 7 1.48 14 0.368 0.581 0.758- 7 1.49 15 0.344 0.915 0.502- 18 0.75 16 0.468 0.638 0.297- 8 1.48 17 0.558 0.693 0.523- 8 1.49 18 0.316 0.858 0.541- 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) 0.473536300 0.232115440 0.495400110 0.598737740 0.462373450 0.422701200 0.306945800 0.348724050 0.678008220 0.351329400 0.546317520 0.503188140 0.333660090 0.218189580 0.580528160 0.615951790 0.301426080 0.451726660 0.290672580 0.510516740 0.652257800 0.495613110 0.590107000 0.434773270 0.344865410 0.098771980 0.667921190 0.221677710 0.207595560 0.482367300 0.661834500 0.234271020 0.326860560 0.714258490 0.287149750 0.562787150 0.147538140 0.550007850 0.651332670 0.368255420 0.581027090 0.758168040 0.343711380 0.915467810 0.501991490 0.468055120 0.638115690 0.296976770 0.557691410 0.692601630 0.523383480 0.315751540 0.857739580 0.540685590 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) 0.47353630 0.23211544 0.49540011 0.59873774 0.46237345 0.42270120 0.30694580 0.34872405 0.67800822 0.35132940 0.54631752 0.50318814 0.33366009 0.21818958 0.58052816 0.61595179 0.30142608 0.45172666 0.29067258 0.51051674 0.65225780 0.49561311 0.59010700 0.43477327 0.34486541 0.09877198 0.66792119 0.22167771 0.20759556 0.48236730 0.66183450 0.23427102 0.32686056 0.71425849 0.28714975 0.56278715 0.14753814 0.55000785 0.65133267 0.36825542 0.58102709 0.75816804 0.34371138 0.91546781 0.50199149 0.46805512 0.63811569 0.29697677 0.55769141 0.69260163 0.52338348 0.31575154 0.85773958 0.54068559 position of ions in cartesian coordinates (Angst): 4.73536300 2.32115440 4.95400110 5.98737740 4.62373450 4.22701200 3.06945800 3.48724050 6.78008220 3.51329400 5.46317520 5.03188140 3.33660090 2.18189580 5.80528160 6.15951790 3.01426080 4.51726660 2.90672580 5.10516740 6.52257800 4.95613110 5.90107000 4.34773270 3.44865410 0.98771980 6.67921190 2.21677710 2.07595560 4.82367300 6.61834500 2.34271020 3.26860560 7.14258490 2.87149750 5.62787150 1.47538140 5.50007850 6.51332670 3.68255420 5.81027090 7.58168040 3.43711380 9.15467810 5.01991490 4.68055120 6.38115690 2.96976770 5.57691410 6.92601630 5.23383480 3.15751540 8.57739580 5.40685590 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1341 Maximum index for augmentation-charges 4063 (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) : 0.3707485E+03 (-0.1432017E+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 = 1097.71987759 -Hartree energ DENC = -2889.90677506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12495389 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00174384 eigenvalues EBANDS = -269.91266459 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 370.74846598 eV energy without entropy = 370.75020982 energy(sigma->0) = 370.74904726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3672537E+03 (-0.3550540E+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 = 1097.71987759 -Hartree energ DENC = -2889.90677506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12495389 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01098678 eigenvalues EBANDS = -637.17904592 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.49481526 eV energy without entropy = 3.48382848 energy(sigma->0) = 3.49115300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1000036E+03 (-0.9970579E+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 = 1097.71987759 -Hartree energ DENC = -2889.90677506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12495389 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01502825 eigenvalues EBANDS = -737.18672817 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.50882551 eV energy without entropy = -96.52385376 energy(sigma->0) = -96.51383493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4556199E+01 (-0.4543560E+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 = 1097.71987759 -Hartree energ DENC = -2889.90677506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12495389 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01840900 eigenvalues EBANDS = -741.74630838 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.06502497 eV energy without entropy = -101.08343397 energy(sigma->0) = -101.07116130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9134673E-01 (-0.9129296E-01) number of electron 49.9999977 magnetization augmentation part 2.6901747 magnetization Broyden mixing: rms(total) = 0.22582E+01 rms(broyden)= 0.22573E+01 rms(prec ) = 0.27604E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.71987759 -Hartree energ DENC = -2889.90677506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12495389 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01809135 eigenvalues EBANDS = -741.83733746 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.15637170 eV energy without entropy = -101.17446305 energy(sigma->0) = -101.16240215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) : 0.8587870E+01 (-0.3068972E+01) number of electron 49.9999981 magnetization augmentation part 2.1213626 magnetization Broyden mixing: rms(total) = 0.11823E+01 rms(broyden)= 0.11819E+01 rms(prec ) = 0.13142E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1882 1.1882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.71987759 -Hartree energ DENC = -2991.17594295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.92286080 PAW double counting = 3142.43052022 -3080.80141057 entropy T*S EENTRO = 0.01919894 eigenvalues EBANDS = -637.31875670 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.56850149 eV energy without entropy = -92.58770043 energy(sigma->0) = -92.57490114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8441365E+00 (-0.1725661E+00) number of electron 49.9999982 magnetization augmentation part 2.0362614 magnetization Broyden mixing: rms(total) = 0.47897E+00 rms(broyden)= 0.47891E+00 rms(prec ) = 0.58259E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2775 1.1146 1.4404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.71987759 -Hartree energ DENC = -3017.34209809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.07090027 PAW double counting = 4832.78914710 -4771.27581784 entropy T*S EENTRO = 0.01734401 eigenvalues EBANDS = -612.33886919 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.72436496 eV energy without entropy = -91.74170897 energy(sigma->0) = -91.73014630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3716830E+00 (-0.5352818E-01) number of electron 49.9999981 magnetization augmentation part 2.0562774 magnetization Broyden mixing: rms(total) = 0.16205E+00 rms(broyden)= 0.16204E+00 rms(prec ) = 0.22104E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4729 2.1968 1.1110 1.1110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.71987759 -Hartree energ DENC = -3032.87166542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.35914102 PAW double counting = 5594.27013882 -5532.76534452 entropy T*S EENTRO = 0.01536822 eigenvalues EBANDS = -597.71534883 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35268194 eV energy without entropy = -91.36805016 energy(sigma->0) = -91.35780468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8122890E-01 (-0.1289728E-01) number of electron 49.9999981 magnetization augmentation part 2.0574805 magnetization Broyden mixing: rms(total) = 0.41978E-01 rms(broyden)= 0.41957E-01 rms(prec ) = 0.84595E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5732 2.4348 1.0931 1.0931 1.6717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.71987759 -Hartree energ DENC = -3048.63700520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35877981 PAW double counting = 5891.24108346 -5829.79134398 entropy T*S EENTRO = 0.01489171 eigenvalues EBANDS = -582.81288761 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27145303 eV energy without entropy = -91.28634474 energy(sigma->0) = -91.27641694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8624084E-02 (-0.3978233E-02) number of electron 49.9999982 magnetization augmentation part 2.0478803 magnetization Broyden mixing: rms(total) = 0.28573E-01 rms(broyden)= 0.28563E-01 rms(prec ) = 0.52074E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6547 2.4948 2.4948 0.9606 1.1616 1.1616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.71987759 -Hartree energ DENC = -3058.15269706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.72861070 PAW double counting = 5903.62491099 -5842.18706735 entropy T*S EENTRO = 0.01529776 eigenvalues EBANDS = -573.64691276 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26282895 eV energy without entropy = -91.27812670 energy(sigma->0) = -91.26792820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4379323E-02 (-0.1142269E-02) number of electron 49.9999982 magnetization augmentation part 2.0544273 magnetization Broyden mixing: rms(total) = 0.14346E-01 rms(broyden)= 0.14338E-01 rms(prec ) = 0.29667E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6180 2.7355 2.0296 1.6434 0.9680 1.1658 1.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.71987759 -Hartree energ DENC = -3059.82298534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.65365377 PAW double counting = 5824.06672886 -5762.58474029 entropy T*S EENTRO = 0.01555956 eigenvalues EBANDS = -571.95045363 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26720827 eV energy without entropy = -91.28276783 energy(sigma->0) = -91.27239479 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.2777778E-02 (-0.2325680E-03) number of electron 49.9999982 magnetization augmentation part 2.0536649 magnetization Broyden mixing: rms(total) = 0.89808E-02 rms(broyden)= 0.89802E-02 rms(prec ) = 0.18637E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8024 3.6918 2.5537 2.0738 1.1518 1.1518 0.9609 1.0329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.71987759 -Hartree energ DENC = -3062.57454253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75295488 PAW double counting = 5846.68707378 -5785.20551283 entropy T*S EENTRO = 0.01541832 eigenvalues EBANDS = -569.30040645 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26998605 eV energy without entropy = -91.28540437 energy(sigma->0) = -91.27512549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.3993276E-02 (-0.1733211E-03) number of electron 49.9999982 magnetization augmentation part 2.0526513 magnetization Broyden mixing: rms(total) = 0.54371E-02 rms(broyden)= 0.54346E-02 rms(prec ) = 0.97410E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7221 3.7373 2.4170 2.1942 0.9367 1.1187 1.1187 1.1270 1.1270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.71987759 -Hartree energ DENC = -3064.41208510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76611735 PAW double counting = 5841.41237026 -5779.92594308 entropy T*S EENTRO = 0.01538457 eigenvalues EBANDS = -567.48485210 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27397933 eV energy without entropy = -91.28936389 energy(sigma->0) = -91.27910751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 829 total energy-change (2. order) :-0.2419924E-02 (-0.5863486E-04) number of electron 49.9999982 magnetization augmentation part 2.0533503 magnetization Broyden mixing: rms(total) = 0.37433E-02 rms(broyden)= 0.37416E-02 rms(prec ) = 0.67184E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8439 5.0137 2.4538 2.4538 0.9159 1.0217 1.1495 1.1495 1.2187 1.2187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.71987759 -Hartree energ DENC = -3064.68494132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76380725 PAW double counting = 5842.84755604 -5781.36152375 entropy T*S EENTRO = 0.01563578 eigenvalues EBANDS = -567.21196204 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27639925 eV energy without entropy = -91.29203503 energy(sigma->0) = -91.28161118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.2154959E-02 (-0.4298336E-04) number of electron 49.9999982 magnetization augmentation part 2.0522453 magnetization Broyden mixing: rms(total) = 0.33209E-02 rms(broyden)= 0.33192E-02 rms(prec ) = 0.49421E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8837 5.8573 2.7507 2.1332 2.0202 1.1260 1.1260 0.9397 0.9397 0.9721 0.9721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.71987759 -Hartree energ DENC = -3065.15047584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77407795 PAW double counting = 5849.25463443 -5787.77264193 entropy T*S EENTRO = 0.01565827 eigenvalues EBANDS = -566.75483586 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27855421 eV energy without entropy = -91.29421247 energy(sigma->0) = -91.28377363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.1019530E-02 (-0.1372050E-04) number of electron 49.9999982 magnetization augmentation part 2.0522827 magnetization Broyden mixing: rms(total) = 0.15155E-02 rms(broyden)= 0.15147E-02 rms(prec ) = 0.25549E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9813 6.7291 3.0566 2.5106 1.9271 0.9430 1.1452 1.0535 1.1712 1.1712 1.0435 1.0435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.71987759 -Hartree energ DENC = -3065.11625747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76592978 PAW double counting = 5846.56693156 -5785.08403464 entropy T*S EENTRO = 0.01558223 eigenvalues EBANDS = -566.78275397 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27957374 eV energy without entropy = -91.29515597 energy(sigma->0) = -91.28476781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 733 total energy-change (2. order) :-0.8266601E-03 (-0.1498780E-04) number of electron 49.9999982 magnetization augmentation part 2.0526635 magnetization Broyden mixing: rms(total) = 0.16163E-02 rms(broyden)= 0.16153E-02 rms(prec ) = 0.21381E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9913 7.0611 3.4407 2.5362 2.1536 1.5265 1.0160 1.0160 1.1481 1.1481 0.9189 0.9652 0.9652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.71987759 -Hartree energ DENC = -3065.05970602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76246139 PAW double counting = 5845.92262022 -5784.43834399 entropy T*S EENTRO = 0.01552809 eigenvalues EBANDS = -566.83798887 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28040040 eV energy without entropy = -91.29592849 energy(sigma->0) = -91.28557643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) :-0.2146442E-03 (-0.2583427E-05) number of electron 49.9999982 magnetization augmentation part 2.0526152 magnetization Broyden mixing: rms(total) = 0.85333E-03 rms(broyden)= 0.85317E-03 rms(prec ) = 0.10950E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9386 7.1430 3.4893 2.4139 2.4139 1.4688 1.0733 1.0733 1.1033 1.1033 1.0821 1.0821 0.9036 0.8517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.71987759 -Hartree energ DENC = -3065.04784471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76106736 PAW double counting = 5844.69451393 -5783.21015236 entropy T*S EENTRO = 0.01557866 eigenvalues EBANDS = -566.84880671 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28061504 eV energy without entropy = -91.29619370 energy(sigma->0) = -91.28580793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) :-0.8666578E-04 (-0.2430988E-05) number of electron 49.9999982 magnetization augmentation part 2.0526285 magnetization Broyden mixing: rms(total) = 0.59747E-03 rms(broyden)= 0.59675E-03 rms(prec ) = 0.78531E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9799 7.4748 4.0729 2.5656 2.3162 1.8623 1.1009 1.1009 1.1509 1.1509 1.0910 1.0910 0.9212 0.9212 0.8984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.71987759 -Hartree energ DENC = -3065.03216648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76022852 PAW double counting = 5844.46802716 -5782.98353759 entropy T*S EENTRO = 0.01559759 eigenvalues EBANDS = -566.86387969 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28070171 eV energy without entropy = -91.29629929 energy(sigma->0) = -91.28590090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 444 total energy-change (2. order) :-0.6306099E-04 (-0.5680621E-06) number of electron 49.9999982 magnetization augmentation part 2.0525446 magnetization Broyden mixing: rms(total) = 0.25368E-03 rms(broyden)= 0.25354E-03 rms(prec ) = 0.35497E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9866 7.7042 4.5406 2.7467 2.4570 1.9756 1.0829 1.0829 1.1601 1.1601 1.0810 1.0810 0.9430 0.8970 0.9431 0.9431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.71987759 -Hartree energ DENC = -3065.03962104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76126397 PAW double counting = 5845.14447767 -5783.66015103 entropy T*S EENTRO = 0.01557932 eigenvalues EBANDS = -566.85734244 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28076477 eV energy without entropy = -91.29634409 energy(sigma->0) = -91.28595788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.2342111E-04 (-0.3723614E-06) number of electron 49.9999982 magnetization augmentation part 2.0524916 magnetization Broyden mixing: rms(total) = 0.12239E-03 rms(broyden)= 0.12211E-03 rms(prec ) = 0.17894E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0139 7.8162 4.8188 2.7572 2.6572 1.8449 1.8449 1.0950 1.0950 1.1587 1.1587 1.1021 1.1021 0.9869 0.9869 0.9215 0.8770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.71987759 -Hartree energ DENC = -3065.04076610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76145876 PAW double counting = 5845.15758637 -5783.67329423 entropy T*S EENTRO = 0.01557555 eigenvalues EBANDS = -566.85637733 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28078819 eV energy without entropy = -91.29636374 energy(sigma->0) = -91.28598004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 416 total energy-change (2. order) :-0.1427337E-04 (-0.1625509E-06) number of electron 49.9999982 magnetization augmentation part 2.0524936 magnetization Broyden mixing: rms(total) = 0.98744E-04 rms(broyden)= 0.98709E-04 rms(prec ) = 0.12408E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0173 8.0073 4.9579 3.0263 2.6604 2.3024 1.9377 1.0849 1.0849 1.1591 1.1591 1.0108 1.0108 1.0861 1.0861 0.9423 0.9423 0.8359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.71987759 -Hartree energ DENC = -3065.03963491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76137157 PAW double counting = 5845.07436060 -5783.59018464 entropy T*S EENTRO = 0.01558116 eigenvalues EBANDS = -566.85732501 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28080246 eV energy without entropy = -91.29638362 energy(sigma->0) = -91.28599618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.1778041E-05 (-0.4607012E-07) number of electron 49.9999982 magnetization augmentation part 2.0524936 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.71987759 -Hartree energ DENC = -3065.04141221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76148965 PAW double counting = 5845.13922523 -5783.65507673 entropy T*S EENTRO = 0.01557992 eigenvalues EBANDS = -566.85563888 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28080424 eV energy without entropy = -91.29638417 energy(sigma->0) = -91.28599755 -------------------------------------------------------------------------------------------------------- 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 -79.7187 2 -79.7114 3 -79.6834 4 -79.7416 5 -93.1339 6 -93.1660 7 -93.1684 8 -93.1816 9 -39.6687 10 -39.6223 11 -39.6723 12 -39.6339 13 -39.7703 14 -39.7538 15 -40.5784 16 -39.7491 17 -39.6928 18 -40.5694 E-fermi : -5.7146 XC(G=0): -2.5801 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3346 2.00000 2 -23.8121 2.00000 3 -23.7593 2.00000 4 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0.652E+00 0.102E+02 0.695E+01 0.179E-03 0.175E-03 0.205E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.73536 2.32115 4.95400 0.035656 0.033991 0.008335 5.98738 4.62373 4.22701 -0.168063 -0.006243 0.035760 3.06946 3.48724 6.78008 0.016124 -0.038376 -0.011368 3.51329 5.46318 5.03188 0.191583 0.145624 -0.121868 3.33660 2.18190 5.80528 0.017331 -0.019358 -0.022700 6.15952 3.01426 4.51727 -0.034163 -0.070939 0.032608 2.90673 5.10517 6.52258 0.025034 0.008974 -0.022686 4.95613 5.90107 4.34773 -0.051705 -0.054888 0.060398 3.44865 0.98772 6.67921 -0.038989 0.064286 0.036035 2.21678 2.07596 4.82367 0.060790 -0.054471 0.034592 6.61834 2.34271 3.26861 -0.013535 0.056639 0.063130 7.14258 2.87150 5.62787 -0.002560 -0.052743 -0.021452 1.47538 5.50008 6.51333 -0.027257 -0.043641 0.043878 3.68255 5.81027 7.58168 -0.030194 0.015583 -0.004762 3.43711 9.15468 5.01991 0.019744 -0.009134 -0.052425 4.68055 6.38116 2.96977 -0.029302 0.070409 0.044675 5.57691 6.92602 5.23383 0.063861 0.007021 -0.099197 3.15752 8.57740 5.40686 -0.034355 -0.052733 -0.002953 ----------------------------------------------------------------------------------- total drift: -0.004947 -0.003833 -0.002981 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.2808042425 eV energy without entropy= -91.2963841672 energy(sigma->0) = -91.28599755 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.233 2.980 0.004 4.217 2 1.236 2.972 0.005 4.213 3 1.240 2.963 0.006 4.209 4 1.239 2.963 0.005 4.207 5 0.673 0.953 0.303 1.929 6 0.671 0.951 0.306 1.928 7 0.676 0.960 0.302 1.938 8 0.674 0.951 0.300 1.925 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.152 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 0.152 15 0.157 0.001 0.000 0.159 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.157 0.001 0.000 0.159 -------------------------------------------------- tot 9.17 15.70 1.23 26.10 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 162.135 User time (sec): 161.296 System time (sec): 0.840 Elapsed time (sec): 162.282 Maximum memory used (kb): 889204. Average memory used (kb): N/A Minor page faults: 137676 Major page faults: 0 Voluntary context switches: 2789