vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 04:36:16 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 0.254 0.477- 6 1.64 5 1.64 2 0.557 0.477 0.353- 6 1.64 8 1.65 3 0.325 0.377 0.672- 7 1.64 5 1.65 4 0.268 0.641 0.629- 18 0.97 7 1.65 5 0.327 0.251 0.566- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.598 0.336 0.427- 11 1.49 12 1.49 1 1.64 2 1.64 7 0.256 0.513 0.733- 13 1.49 14 1.49 3 1.64 4 1.65 8 0.538 0.640 0.363- 16 1.49 15 1.49 17 1.50 2 1.65 9 0.326 0.124 0.644- 5 1.49 10 0.210 0.260 0.474- 5 1.49 11 0.667 0.251 0.327- 6 1.49 12 0.684 0.367 0.545- 6 1.49 13 0.110 0.494 0.751- 7 1.49 14 0.327 0.541 0.861- 7 1.49 15 0.400 0.677 0.320- 8 1.49 16 0.638 0.707 0.276- 8 1.49 17 0.558 0.686 0.505- 8 1.50 18 0.356 0.678 0.609- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.464966620 0.254058980 0.476843980 0.556698020 0.476551750 0.353082000 0.325254440 0.377269470 0.671845550 0.267847800 0.641294980 0.628769410 0.327112510 0.250989100 0.566224250 0.597965550 0.335936890 0.427079330 0.256282780 0.513406380 0.732598030 0.537647650 0.639726160 0.362869940 0.326393920 0.124383970 0.644225200 0.210492480 0.259717980 0.473864400 0.667104510 0.250613860 0.327108690 0.684223060 0.366823340 0.544909800 0.109966930 0.493714490 0.750969090 0.327255210 0.540690770 0.860871780 0.399526210 0.676580640 0.320096840 0.638196640 0.707278590 0.276154220 0.557615650 0.685573380 0.504512230 0.355535960 0.677907140 0.609033160 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) 0.46496662 0.25405898 0.47684398 0.55669802 0.47655175 0.35308200 0.32525444 0.37726947 0.67184555 0.26784780 0.64129498 0.62876941 0.32711251 0.25098910 0.56622425 0.59796555 0.33593689 0.42707933 0.25628278 0.51340638 0.73259803 0.53764765 0.63972616 0.36286994 0.32639392 0.12438397 0.64422520 0.21049248 0.25971798 0.47386440 0.66710451 0.25061386 0.32710869 0.68422306 0.36682334 0.54490980 0.10996693 0.49371449 0.75096909 0.32725521 0.54069077 0.86087178 0.39952621 0.67658064 0.32009684 0.63819664 0.70727859 0.27615422 0.55761565 0.68557338 0.50451223 0.35553596 0.67790714 0.60903316 position of ions in cartesian coordinates (Angst): 4.64966620 2.54058980 4.76843980 5.56698020 4.76551750 3.53082000 3.25254440 3.77269470 6.71845550 2.67847800 6.41294980 6.28769410 3.27112510 2.50989100 5.66224250 5.97965550 3.35936890 4.27079330 2.56282780 5.13406380 7.32598030 5.37647650 6.39726160 3.62869940 3.26393920 1.24383970 6.44225200 2.10492480 2.59717980 4.73864400 6.67104510 2.50613860 3.27108690 6.84223060 3.66823340 5.44909800 1.09966930 4.93714490 7.50969090 3.27255210 5.40690770 8.60871780 3.99526210 6.76580640 3.20096840 6.38196640 7.07278590 2.76154220 5.57615650 6.85573380 5.04512230 3.55535960 6.77907140 6.09033160 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1337 Maximum index for augmentation-charges 4066 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3654934E+03 (-0.1429711E+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 = 838.90611490 -Hartree energ DENC = -2633.71943691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83532777 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00085320 eigenvalues EBANDS = -272.25428549 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.49339146 eV energy without entropy = 365.49253826 energy(sigma->0) = 365.49310706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 842 total energy-change (2. order) :-0.3623415E+03 (-0.3494092E+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 = 838.90611490 -Hartree energ DENC = -2633.71943691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83532777 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00311579 eigenvalues EBANDS = -634.59802838 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.15191116 eV energy without entropy = 3.14879537 energy(sigma->0) = 3.15087257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.9873695E+02 (-0.9838847E+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 = 838.90611490 -Hartree energ DENC = -2633.71943691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83532777 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02344065 eigenvalues EBANDS = -733.35530494 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.58504054 eV energy without entropy = -95.60848119 energy(sigma->0) = -95.59285409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4625809E+01 (-0.4614800E+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 = 838.90611490 -Hartree energ DENC = -2633.71943691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83532777 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03124003 eigenvalues EBANDS = -737.98891308 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.21084930 eV energy without entropy = -100.24208933 energy(sigma->0) = -100.22126264 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.9301419E-01 (-0.9296586E-01) number of electron 49.9999939 magnetization augmentation part 2.6726968 magnetization Broyden mixing: rms(total) = 0.22196E+01 rms(broyden)= 0.22186E+01 rms(prec ) = 0.27296E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.90611490 -Hartree energ DENC = -2633.71943691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83532777 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03082029 eigenvalues EBANDS = -738.08150752 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.30386348 eV energy without entropy = -100.33468377 energy(sigma->0) = -100.31413691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8626262E+01 (-0.3102403E+01) number of electron 49.9999948 magnetization augmentation part 2.1089933 magnetization Broyden mixing: rms(total) = 0.11644E+01 rms(broyden)= 0.11640E+01 rms(prec ) = 0.12964E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1673 1.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.90611490 -Hartree energ DENC = -2736.60690492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.60383101 PAW double counting = 3102.25385675 -3040.66522695 entropy T*S EENTRO = 0.02734856 eigenvalues EBANDS = -631.83177206 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67760151 eV energy without entropy = -91.70495008 energy(sigma->0) = -91.68671770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.7982018E+00 (-0.1828731E+00) number of electron 49.9999950 magnetization augmentation part 2.0223976 magnetization Broyden mixing: rms(total) = 0.48377E+00 rms(broyden)= 0.48370E+00 rms(prec ) = 0.58850E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2642 1.1409 1.3875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.90611490 -Hartree energ DENC = -2762.62281589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.68725542 PAW double counting = 4718.50738815 -4657.02731095 entropy T*S EENTRO = 0.02704222 eigenvalues EBANDS = -606.99222473 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87939968 eV energy without entropy = -90.90644190 energy(sigma->0) = -90.88841375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3732744E+00 (-0.5468259E-01) number of electron 49.9999949 magnetization augmentation part 2.0449561 magnetization Broyden mixing: rms(total) = 0.16741E+00 rms(broyden)= 0.16739E+00 rms(prec ) = 0.22639E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4672 2.1966 1.1025 1.1025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.90611490 -Hartree energ DENC = -2777.47638390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.92544128 PAW double counting = 5434.78328287 -5373.30391312 entropy T*S EENTRO = 0.02402053 eigenvalues EBANDS = -592.99983899 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.50612523 eV energy without entropy = -90.53014576 energy(sigma->0) = -90.51413207 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8213226E-01 (-0.1295480E-01) number of electron 49.9999949 magnetization augmentation part 2.0484511 magnetization Broyden mixing: rms(total) = 0.42505E-01 rms(broyden)= 0.42483E-01 rms(prec ) = 0.83335E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5236 2.3829 1.1116 1.1116 1.4884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.90611490 -Hartree energ DENC = -2793.10777236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.93945433 PAW double counting = 5735.90018448 -5674.47516823 entropy T*S EENTRO = 0.02256055 eigenvalues EBANDS = -578.24451784 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42399297 eV energy without entropy = -90.44655353 energy(sigma->0) = -90.43151316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.4514381E-02 (-0.4723429E-02) number of electron 49.9999949 magnetization augmentation part 2.0376819 magnetization Broyden mixing: rms(total) = 0.32697E-01 rms(broyden)= 0.32681E-01 rms(prec ) = 0.54800E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5221 2.2044 2.2044 0.9319 1.1348 1.1348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.90611490 -Hartree energ DENC = -2801.40651619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29967300 PAW double counting = 5772.81161942 -5711.40213378 entropy T*S EENTRO = 0.02173172 eigenvalues EBANDS = -570.28511885 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41947859 eV energy without entropy = -90.44121031 energy(sigma->0) = -90.42672250 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4298583E-02 (-0.9059901E-03) number of electron 49.9999949 magnetization augmentation part 2.0422731 magnetization Broyden mixing: rms(total) = 0.11502E-01 rms(broyden)= 0.11497E-01 rms(prec ) = 0.31158E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5374 2.6463 1.9897 1.0116 1.1988 1.1891 1.1891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.90611490 -Hartree energ DENC = -2801.94762508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.22385960 PAW double counting = 5714.57229995 -5653.12671435 entropy T*S EENTRO = 0.02173785 eigenvalues EBANDS = -569.70860124 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42377717 eV energy without entropy = -90.44551502 energy(sigma->0) = -90.43102312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.2933158E-02 (-0.6074666E-03) number of electron 49.9999949 magnetization augmentation part 2.0443445 magnetization Broyden mixing: rms(total) = 0.12740E-01 rms(broyden)= 0.12733E-01 rms(prec ) = 0.23100E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5090 2.6153 2.6153 0.9531 1.1423 1.1423 1.0475 1.0475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.90611490 -Hartree energ DENC = -2804.79118111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32266748 PAW double counting = 5722.61763575 -5661.16572044 entropy T*S EENTRO = 0.02143199 eigenvalues EBANDS = -566.97281010 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42671033 eV energy without entropy = -90.44814233 energy(sigma->0) = -90.43385433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.2684893E-02 (-0.1443735E-03) number of electron 49.9999949 magnetization augmentation part 2.0426645 magnetization Broyden mixing: rms(total) = 0.79416E-02 rms(broyden)= 0.79401E-02 rms(prec ) = 0.14849E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6420 3.2431 2.5698 1.9775 0.9372 1.0992 1.0992 1.1051 1.1051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.90611490 -Hartree energ DENC = -2805.81137573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32031831 PAW double counting = 5706.49777547 -5645.04229607 entropy T*S EENTRO = 0.02125262 eigenvalues EBANDS = -565.95633592 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42939523 eV energy without entropy = -90.45064784 energy(sigma->0) = -90.43647943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.3452856E-02 (-0.1762967E-03) number of electron 49.9999949 magnetization augmentation part 2.0411976 magnetization Broyden mixing: rms(total) = 0.76646E-02 rms(broyden)= 0.76610E-02 rms(prec ) = 0.10803E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6979 4.2373 2.4143 2.4143 1.1705 1.1705 1.0271 0.8929 0.9771 0.9771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.90611490 -Hartree energ DENC = -2807.34465534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36065714 PAW double counting = 5716.85735070 -5655.40146304 entropy T*S EENTRO = 0.02101735 eigenvalues EBANDS = -564.46702099 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43284808 eV energy without entropy = -90.45386544 energy(sigma->0) = -90.43985387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) :-0.1324412E-02 (-0.2989101E-04) number of electron 49.9999949 magnetization augmentation part 2.0406845 magnetization Broyden mixing: rms(total) = 0.52444E-02 rms(broyden)= 0.52437E-02 rms(prec ) = 0.75137E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6936 4.6242 2.4936 2.4936 1.0709 1.0709 1.1411 1.1411 1.0371 0.9317 0.9317 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.90611490 -Hartree energ DENC = -2807.74694299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36951936 PAW double counting = 5716.56084961 -5655.10642630 entropy T*S EENTRO = 0.02094859 eigenvalues EBANDS = -564.07338687 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43417249 eV energy without entropy = -90.45512109 energy(sigma->0) = -90.44115536 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1368520E-02 (-0.1026065E-03) number of electron 49.9999949 magnetization augmentation part 2.0426745 magnetization Broyden mixing: rms(total) = 0.39126E-02 rms(broyden)= 0.39070E-02 rms(prec ) = 0.54772E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7752 5.4032 2.6699 2.6699 1.5456 1.0556 1.0556 1.0757 1.0757 1.0538 1.0538 0.8682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.90611490 -Hartree energ DENC = -2807.66369197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35590819 PAW double counting = 5711.76045980 -5650.30270131 entropy T*S EENTRO = 0.02104342 eigenvalues EBANDS = -564.14782524 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43554101 eV energy without entropy = -90.45658443 energy(sigma->0) = -90.44255549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) :-0.7734241E-03 (-0.1696961E-04) number of electron 49.9999949 magnetization augmentation part 2.0425167 magnetization Broyden mixing: rms(total) = 0.32180E-02 rms(broyden)= 0.32177E-02 rms(prec ) = 0.40336E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7623 6.0206 2.7893 2.2600 2.0510 0.9871 0.9871 1.1104 1.1104 0.9574 0.8608 1.0069 1.0069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.90611490 -Hartree energ DENC = -2807.75136186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35558224 PAW double counting = 5712.37254776 -5650.91616326 entropy T*S EENTRO = 0.02105630 eigenvalues EBANDS = -564.05924172 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43631444 eV energy without entropy = -90.45737074 energy(sigma->0) = -90.44333321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1666497E-03 (-0.3141362E-05) number of electron 49.9999949 magnetization augmentation part 2.0425345 magnetization Broyden mixing: rms(total) = 0.24909E-02 rms(broyden)= 0.24908E-02 rms(prec ) = 0.32015E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8486 6.6284 3.2142 2.4736 2.0554 1.0876 1.0876 1.1231 1.1231 1.1667 1.1667 1.1097 0.8979 0.8979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.90611490 -Hartree energ DENC = -2807.69351613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35103353 PAW double counting = 5711.64857301 -5650.19148239 entropy T*S EENTRO = 0.02102387 eigenvalues EBANDS = -564.11337908 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43648109 eV energy without entropy = -90.45750496 energy(sigma->0) = -90.44348905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 638 total energy-change (2. order) :-0.3272820E-03 (-0.8346275E-05) number of electron 49.9999949 magnetization augmentation part 2.0420451 magnetization Broyden mixing: rms(total) = 0.11248E-02 rms(broyden)= 0.11237E-02 rms(prec ) = 0.14621E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8524 6.8845 3.7266 2.5665 2.1998 1.0402 1.0402 1.1034 1.1034 1.3471 1.1570 1.1570 0.9489 0.8292 0.8292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.90611490 -Hartree energ DENC = -2807.74180396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35322357 PAW double counting = 5715.34187214 -5653.88516951 entropy T*S EENTRO = 0.02094690 eigenvalues EBANDS = -564.06714362 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43680837 eV energy without entropy = -90.45775527 energy(sigma->0) = -90.44379067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.7161177E-04 (-0.2603945E-05) number of electron 49.9999949 magnetization augmentation part 2.0420051 magnetization Broyden mixing: rms(total) = 0.56084E-03 rms(broyden)= 0.55995E-03 rms(prec ) = 0.72454E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8362 7.2209 3.9233 2.5652 2.2295 1.6351 1.0173 1.0173 1.1050 1.1050 1.1415 1.1415 0.9371 0.8668 0.8186 0.8186 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.90611490 -Hartree energ DENC = -2807.73434708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35266414 PAW double counting = 5715.31703937 -5653.86032108 entropy T*S EENTRO = 0.02095404 eigenvalues EBANDS = -564.07413547 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43687998 eV energy without entropy = -90.45783402 energy(sigma->0) = -90.44386466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 445 total energy-change (2. order) :-0.3525567E-04 (-0.9781303E-06) number of electron 49.9999949 magnetization augmentation part 2.0419216 magnetization Broyden mixing: rms(total) = 0.67678E-03 rms(broyden)= 0.67659E-03 rms(prec ) = 0.84004E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8658 7.4852 4.1386 2.6855 2.3273 1.8074 1.0727 1.0727 1.1007 1.1007 1.1380 1.1380 1.0864 0.9861 0.9861 0.8916 0.8367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.90611490 -Hartree energ DENC = -2807.74349945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35346163 PAW double counting = 5715.34135438 -5653.88494302 entropy T*S EENTRO = 0.02096438 eigenvalues EBANDS = -564.06551924 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43691524 eV energy without entropy = -90.45787961 energy(sigma->0) = -90.44390336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 436 total energy-change (2. order) :-0.3971920E-04 (-0.6050846E-06) number of electron 49.9999949 magnetization augmentation part 2.0418850 magnetization Broyden mixing: rms(total) = 0.51041E-03 rms(broyden)= 0.51036E-03 rms(prec ) = 0.64465E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9001 7.6278 4.5848 2.7965 2.5326 2.1956 1.4755 1.0197 1.0197 1.1446 1.1446 1.0767 1.0767 1.0301 1.0301 0.8650 0.8650 0.8173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.90611490 -Hartree energ DENC = -2807.73882176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35352858 PAW double counting = 5714.65887496 -5653.20252788 entropy T*S EENTRO = 0.02097511 eigenvalues EBANDS = -564.07025007 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43695496 eV energy without entropy = -90.45793006 energy(sigma->0) = -90.44394666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.9693932E-05 (-0.3811029E-06) number of electron 49.9999949 magnetization augmentation part 2.0418850 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.90611490 -Hartree energ DENC = -2807.72835255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35297439 PAW double counting = 5714.07618887 -5652.61966853 entropy T*S EENTRO = 0.02097694 eigenvalues EBANDS = -564.08034987 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43696465 eV energy without entropy = -90.45794159 energy(sigma->0) = -90.44395696 -------------------------------------------------------------------------------------------------------- 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 -79.7148 2 -79.7525 3 -79.6678 4 -79.5640 5 -93.1687 6 -93.1407 7 -92.9269 8 -92.9160 9 -39.7028 10 -39.7146 11 -39.6657 12 -39.6545 13 -39.5650 14 -39.5054 15 -39.8068 16 -39.8490 17 -39.9583 18 -43.8680 E-fermi : -5.8365 XC(G=0): -2.6585 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1997 2.00000 2 -24.0095 2.00000 3 -23.6809 2.00000 4 -23.3537 2.00000 5 -14.1298 2.00000 6 -13.4114 2.00000 7 -12.6485 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0.195E+02 0.871E+01 0.236E+02 -.149E-02 0.475E-03 -.883E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.64967 2.54059 4.76844 -0.101101 -0.027904 0.045444 5.56698 4.76552 3.53082 -0.005502 0.020625 -0.010338 3.25254 3.77269 6.71846 0.040174 -0.271942 -0.158085 2.67848 6.41295 6.28769 -0.054119 -0.022569 -0.026510 3.27113 2.50989 5.66224 0.094596 0.159165 0.089524 5.97966 3.35937 4.27079 0.043275 -0.008215 -0.009469 2.56283 5.13406 7.32598 -0.065643 0.112111 0.095040 5.37648 6.39726 3.62870 -0.042698 0.013250 -0.013181 3.26394 1.24384 6.44225 -0.001826 0.003380 -0.012784 2.10492 2.59718 4.73864 -0.000666 0.001728 0.006455 6.67105 2.50614 3.27109 -0.005320 0.012575 0.021137 6.84223 3.66823 5.44910 -0.018531 -0.008025 -0.015131 1.09967 4.93714 7.50969 0.039943 0.001857 -0.008571 3.27255 5.40691 8.60872 -0.021105 -0.005309 -0.029499 3.99526 6.76581 3.20097 0.047268 -0.020238 -0.006706 6.38197 7.07279 2.76154 0.002063 0.001772 0.006412 5.57616 6.85573 5.04512 -0.019424 -0.002081 0.003767 3.55536 6.77907 6.09033 0.068616 0.039821 0.022495 ----------------------------------------------------------------------------------- total drift: 0.010816 -0.006160 0.003346 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4369646510 eV energy without entropy= -90.4579415925 energy(sigma->0) = -90.44395696 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.977 0.005 4.217 2 1.233 2.975 0.005 4.213 3 1.235 2.975 0.005 4.215 4 1.245 2.946 0.010 4.202 5 0.670 0.953 0.304 1.927 6 0.670 0.957 0.309 1.936 7 0.674 0.962 0.302 1.938 8 0.686 0.977 0.204 1.868 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.150 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.17 15.73 1.14 26.05 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 161.042 User time (sec): 160.250 System time (sec): 0.792 Elapsed time (sec): 161.177 Maximum memory used (kb): 888080. Average memory used (kb): N/A Minor page faults: 149579 Major page faults: 0 Voluntary context switches: 2906