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 08:30:00 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 0.473 0.241 0.493- 6 1.64 5 1.64 2 0.578 0.485 0.503- 6 1.63 8 1.64 3 0.278 0.354 0.641- 7 1.63 5 1.64 4 0.329 0.579 0.506- 7 1.67 8 1.74 5 0.327 0.218 0.563- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.608 0.329 0.466- 12 1.47 11 1.49 2 1.63 1 1.64 7 0.281 0.516 0.653- 13 1.48 14 1.49 3 1.63 4 1.67 8 0.491 0.615 0.452- 16 1.48 17 1.52 2 1.64 4 1.74 9 0.338 0.111 0.666- 5 1.49 10 0.230 0.183 0.455- 5 1.49 11 0.646 0.323 0.323- 6 1.49 12 0.715 0.282 0.556- 6 1.47 13 0.147 0.552 0.706- 7 1.48 14 0.383 0.571 0.746- 7 1.49 15 0.391 0.803 0.517- 16 0.475 0.628 0.306- 8 1.48 17 0.595 0.721 0.487- 8 1.52 18 0.327 0.762 0.494- 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) 0.473247090 0.240503330 0.492527730 0.577887390 0.485416940 0.502735940 0.277553470 0.353926490 0.640521560 0.328945310 0.579072240 0.506120470 0.326902120 0.217794560 0.563062260 0.608010940 0.329469080 0.466223060 0.280858790 0.516365620 0.652999440 0.490872260 0.615003680 0.452321840 0.338159560 0.111239350 0.666355730 0.229864550 0.182869400 0.454987260 0.645603890 0.322534930 0.322531260 0.715035960 0.281648560 0.555712450 0.146744810 0.551970560 0.705865540 0.383096380 0.570856540 0.746008010 0.390556450 0.802546770 0.517236290 0.474989400 0.628349840 0.305774080 0.594749680 0.720840500 0.486510380 0.327007930 0.762109620 0.493564940 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) 0.47324709 0.24050333 0.49252773 0.57788739 0.48541694 0.50273594 0.27755347 0.35392649 0.64052156 0.32894531 0.57907224 0.50612047 0.32690212 0.21779456 0.56306226 0.60801094 0.32946908 0.46622306 0.28085879 0.51636562 0.65299944 0.49087226 0.61500368 0.45232184 0.33815956 0.11123935 0.66635573 0.22986455 0.18286940 0.45498726 0.64560389 0.32253493 0.32253126 0.71503596 0.28164856 0.55571245 0.14674481 0.55197056 0.70586554 0.38309638 0.57085654 0.74600801 0.39055645 0.80254677 0.51723629 0.47498940 0.62834984 0.30577408 0.59474968 0.72084050 0.48651038 0.32700793 0.76210962 0.49356494 position of ions in cartesian coordinates (Angst): 4.73247090 2.40503330 4.92527730 5.77887390 4.85416940 5.02735940 2.77553470 3.53926490 6.40521560 3.28945310 5.79072240 5.06120470 3.26902120 2.17794560 5.63062260 6.08010940 3.29469080 4.66223060 2.80858790 5.16365620 6.52999440 4.90872260 6.15003680 4.52321840 3.38159560 1.11239350 6.66355730 2.29864550 1.82869400 4.54987260 6.45603890 3.22534930 3.22531260 7.15035960 2.81648560 5.55712450 1.46744810 5.51970560 7.05865540 3.83096380 5.70856540 7.46008010 3.90556450 8.02546770 5.17236290 4.74989400 6.28349840 3.05774080 5.94749680 7.20840500 4.86510380 3.27007930 7.62109620 4.93564940 -------------------------------------------------------------------------------------------------------- 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 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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 1336 Maximum index for augmentation-charges 4060 (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) : 0.3741203E+03 (-0.1431982E+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 = 1170.68132520 -Hartree energ DENC = -2962.44739229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.54029902 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00320630 eigenvalues EBANDS = -267.37557941 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.12026422 eV energy without entropy = 374.12347052 energy(sigma->0) = 374.12133298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 858 total energy-change (2. order) :-0.3689474E+03 (-0.3564333E+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 = 1170.68132520 -Hartree energ DENC = -2962.44739229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.54029902 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00286634 eigenvalues EBANDS = -636.32901344 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 5.17290283 eV energy without entropy = 5.17003649 energy(sigma->0) = 5.17194738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1002107E+03 (-0.9982628E+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 = 1170.68132520 -Hartree energ DENC = -2962.44739229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.54029902 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02060734 eigenvalues EBANDS = -736.55745746 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.03780020 eV energy without entropy = -95.05840754 energy(sigma->0) = -95.04466931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.4819565E+01 (-0.4804802E+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 = 1170.68132520 -Hartree energ DENC = -2962.44739229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.54029902 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02979436 eigenvalues EBANDS = -741.38620960 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.85736532 eV energy without entropy = -99.88715967 energy(sigma->0) = -99.86729677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.1009174E+00 (-0.1008709E+00) number of electron 49.9999979 magnetization augmentation part 2.6868662 magnetization Broyden mixing: rms(total) = 0.22494E+01 rms(broyden)= 0.22484E+01 rms(prec ) = 0.27518E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.68132520 -Hartree energ DENC = -2962.44739229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.54029902 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02948649 eigenvalues EBANDS = -741.48681914 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.95828272 eV energy without entropy = -99.98776922 energy(sigma->0) = -99.96811156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8560079E+01 (-0.3008663E+01) number of electron 49.9999979 magnetization augmentation part 2.1210563 magnetization Broyden mixing: rms(total) = 0.11768E+01 rms(broyden)= 0.11764E+01 rms(prec ) = 0.13078E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1883 1.1883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.68132520 -Hartree energ DENC = -3063.97780370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.21963749 PAW double counting = 3129.26229881 -3067.61587766 entropy T*S EENTRO = 0.01710641 eigenvalues EBANDS = -636.62004115 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.39820341 eV energy without entropy = -91.41530982 energy(sigma->0) = -91.40390555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8207981E+00 (-0.1759234E+00) number of electron 49.9999979 magnetization augmentation part 2.0294227 magnetization Broyden mixing: rms(total) = 0.48046E+00 rms(broyden)= 0.48039E+00 rms(prec ) = 0.58571E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2635 1.1227 1.4042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.68132520 -Hartree energ DENC = -3090.74054046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.31716355 PAW double counting = 4810.53728799 -4749.01012562 entropy T*S EENTRO = 0.01492655 eigenvalues EBANDS = -611.01259369 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.57740529 eV energy without entropy = -90.59233183 energy(sigma->0) = -90.58238080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3741129E+00 (-0.5461296E-01) number of electron 49.9999979 magnetization augmentation part 2.0522613 magnetization Broyden mixing: rms(total) = 0.16995E+00 rms(broyden)= 0.16994E+00 rms(prec ) = 0.23165E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4657 2.1829 1.1071 1.1071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.68132520 -Hartree energ DENC = -3106.10167841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.52535924 PAW double counting = 5525.88094871 -5464.34618979 entropy T*S EENTRO = 0.01357090 eigenvalues EBANDS = -596.49177940 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20329236 eV energy without entropy = -90.21686326 energy(sigma->0) = -90.20781599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9214059E-01 (-0.1319946E-01) number of electron 49.9999980 magnetization augmentation part 2.0530317 magnetization Broyden mixing: rms(total) = 0.43334E-01 rms(broyden)= 0.43314E-01 rms(prec ) = 0.87742E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5057 2.3673 1.0857 1.0857 1.4838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.68132520 -Hartree energ DENC = -3122.74909975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.54054337 PAW double counting = 5826.60297594 -5765.12322713 entropy T*S EENTRO = 0.01359712 eigenvalues EBANDS = -580.71241772 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11115177 eV energy without entropy = -90.12474889 energy(sigma->0) = -90.11568415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) : 0.9794506E-02 (-0.3336538E-02) number of electron 49.9999980 magnetization augmentation part 2.0449361 magnetization Broyden mixing: rms(total) = 0.28519E-01 rms(broyden)= 0.28510E-01 rms(prec ) = 0.55699E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6610 2.5070 2.5070 0.9699 1.1606 1.1606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.68132520 -Hartree energ DENC = -3131.15523444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86904991 PAW double counting = 5843.36226099 -5781.89291473 entropy T*S EENTRO = 0.01376290 eigenvalues EBANDS = -572.61475829 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10135727 eV energy without entropy = -90.11512016 energy(sigma->0) = -90.10594490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4040303E-02 (-0.1172754E-02) number of electron 49.9999980 magnetization augmentation part 2.0515811 magnetization Broyden mixing: rms(total) = 0.17790E-01 rms(broyden)= 0.17781E-01 rms(prec ) = 0.33410E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5436 2.6374 2.0910 1.0490 1.1862 1.1491 1.1491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.68132520 -Hartree energ DENC = -3134.38560915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85590668 PAW double counting = 5763.79373277 -5702.28127484 entropy T*S EENTRO = 0.01376181 eigenvalues EBANDS = -569.41839123 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10539757 eV energy without entropy = -90.11915938 energy(sigma->0) = -90.10998484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1395862E-02 (-0.3956759E-03) number of electron 49.9999980 magnetization augmentation part 2.0472865 magnetization Broyden mixing: rms(total) = 0.92897E-02 rms(broyden)= 0.92844E-02 rms(prec ) = 0.22409E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6362 3.0730 2.4895 1.5752 0.9418 1.1748 1.0995 1.0995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.68132520 -Hartree energ DENC = -3136.75528658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95706221 PAW double counting = 5791.54281012 -5730.03958344 entropy T*S EENTRO = 0.01385600 eigenvalues EBANDS = -567.14212813 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10679343 eV energy without entropy = -90.12064943 energy(sigma->0) = -90.11141210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 614 total energy-change (2. order) :-0.4472263E-02 (-0.3122358E-03) number of electron 49.9999980 magnetization augmentation part 2.0491729 magnetization Broyden mixing: rms(total) = 0.90056E-02 rms(broyden)= 0.90013E-02 rms(prec ) = 0.14509E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6369 3.3686 2.3099 2.3099 1.1291 1.1291 0.9368 0.9559 0.9559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.68132520 -Hartree energ DENC = -3138.51526265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94810263 PAW double counting = 5771.50317817 -5709.98241998 entropy T*S EENTRO = 0.01389352 eigenvalues EBANDS = -565.39523378 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11126569 eV energy without entropy = -90.12515922 energy(sigma->0) = -90.11589687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1926199E-02 (-0.5337899E-04) number of electron 49.9999980 magnetization augmentation part 2.0485038 magnetization Broyden mixing: rms(total) = 0.39367E-02 rms(broyden)= 0.39355E-02 rms(prec ) = 0.81452E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7802 4.7405 2.6424 2.1667 0.9374 1.0594 1.1133 1.1133 1.1244 1.1244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.68132520 -Hartree energ DENC = -3139.27543306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96713900 PAW double counting = 5778.17164306 -5716.65358679 entropy T*S EENTRO = 0.01385880 eigenvalues EBANDS = -564.65328930 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11319189 eV energy without entropy = -90.12705069 energy(sigma->0) = -90.11781149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 619 total energy-change (2. order) :-0.3171775E-02 (-0.7631922E-04) number of electron 49.9999980 magnetization augmentation part 2.0478034 magnetization Broyden mixing: rms(total) = 0.38522E-02 rms(broyden)= 0.38488E-02 rms(prec ) = 0.59093E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8730 5.8265 2.7465 2.3493 1.6738 1.0400 1.0400 0.9325 0.9325 1.0947 1.0947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.68132520 -Hartree energ DENC = -3139.83767018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97049748 PAW double counting = 5781.45522543 -5719.93916690 entropy T*S EENTRO = 0.01385236 eigenvalues EBANDS = -564.09557825 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11636367 eV energy without entropy = -90.13021603 energy(sigma->0) = -90.12098112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 874 total energy-change (2. order) :-0.1766637E-02 (-0.2298148E-04) number of electron 49.9999980 magnetization augmentation part 2.0476213 magnetization Broyden mixing: rms(total) = 0.20297E-02 rms(broyden)= 0.20290E-02 rms(prec ) = 0.30716E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9745 6.6249 3.0375 2.5946 1.9594 1.0937 1.0937 1.1209 1.1209 1.2013 0.9040 0.9687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.68132520 -Hartree energ DENC = -3139.98518107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97029640 PAW double counting = 5784.29174634 -5722.77673510 entropy T*S EENTRO = 0.01387577 eigenvalues EBANDS = -563.94860904 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11813031 eV energy without entropy = -90.13200607 energy(sigma->0) = -90.12275556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.9693475E-03 (-0.2018787E-04) number of electron 49.9999980 magnetization augmentation part 2.0481821 magnetization Broyden mixing: rms(total) = 0.16632E-02 rms(broyden)= 0.16617E-02 rms(prec ) = 0.21920E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0093 7.1744 3.5542 2.5599 2.1406 1.5233 1.0535 1.0535 1.1109 1.1109 0.9122 0.9593 0.9593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.68132520 -Hartree energ DENC = -3139.89436665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96239260 PAW double counting = 5781.83276511 -5720.31687978 entropy T*S EENTRO = 0.01387684 eigenvalues EBANDS = -564.03336418 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11909965 eV energy without entropy = -90.13297650 energy(sigma->0) = -90.12372527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 549 total energy-change (2. order) :-0.2777530E-03 (-0.2335290E-05) number of electron 49.9999980 magnetization augmentation part 2.0481984 magnetization Broyden mixing: rms(total) = 0.10512E-02 rms(broyden)= 0.10511E-02 rms(prec ) = 0.13629E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0530 7.5424 3.9956 2.6479 2.3571 1.7058 1.1050 1.1050 1.1212 1.1212 1.0807 1.0807 0.9270 0.8989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.68132520 -Hartree energ DENC = -3139.85546774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96043681 PAW double counting = 5780.99630435 -5719.48028957 entropy T*S EENTRO = 0.01387218 eigenvalues EBANDS = -564.07070982 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11937741 eV energy without entropy = -90.13324959 energy(sigma->0) = -90.12400147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.1233631E-03 (-0.4230762E-05) number of electron 49.9999980 magnetization augmentation part 2.0480609 magnetization Broyden mixing: rms(total) = 0.56754E-03 rms(broyden)= 0.56633E-03 rms(prec ) = 0.74850E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0423 7.5982 4.2111 2.5497 2.5497 1.7070 1.7070 1.1134 1.1134 1.1208 1.1208 1.0055 1.0055 0.9422 0.8485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.68132520 -Hartree energ DENC = -3139.85539287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96097225 PAW double counting = 5781.39202789 -5719.87604450 entropy T*S EENTRO = 0.01386560 eigenvalues EBANDS = -564.07140553 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11950077 eV energy without entropy = -90.13336637 energy(sigma->0) = -90.12412264 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 463 total energy-change (2. order) :-0.4323072E-04 (-0.6681899E-06) number of electron 49.9999980 magnetization augmentation part 2.0480779 magnetization Broyden mixing: rms(total) = 0.19177E-03 rms(broyden)= 0.19163E-03 rms(prec ) = 0.25546E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0466 7.8862 4.6365 2.8644 2.5689 1.9138 1.1126 1.1126 1.4168 1.1391 1.1391 1.0789 1.0789 0.9250 0.9250 0.9012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.68132520 -Hartree energ DENC = -3139.84627681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96053956 PAW double counting = 5781.39523719 -5719.87908934 entropy T*S EENTRO = 0.01386945 eigenvalues EBANDS = -564.08030045 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11954400 eV energy without entropy = -90.13341345 energy(sigma->0) = -90.12416715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.1051535E-04 (-0.2809110E-06) number of electron 49.9999980 magnetization augmentation part 2.0480543 magnetization Broyden mixing: rms(total) = 0.13445E-03 rms(broyden)= 0.13433E-03 rms(prec ) = 0.17538E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0104 7.9249 4.6947 2.8445 2.5593 1.9440 1.5703 1.2195 1.2195 1.1539 1.1539 1.1159 1.1159 0.9481 0.9481 0.9109 0.8439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.68132520 -Hartree energ DENC = -3139.85411731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96107695 PAW double counting = 5781.52147118 -5720.00541195 entropy T*S EENTRO = 0.01386879 eigenvalues EBANDS = -564.07291855 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11955451 eV energy without entropy = -90.13342330 energy(sigma->0) = -90.12417744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.5793760E-05 (-0.9601212E-07) number of electron 49.9999980 magnetization augmentation part 2.0480543 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.68132520 -Hartree energ DENC = -3139.85703050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96122454 PAW double counting = 5781.53560037 -5720.01958684 entropy T*S EENTRO = 0.01386775 eigenvalues EBANDS = -564.07011203 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11956031 eV energy without entropy = -90.13342805 energy(sigma->0) = -90.12418289 -------------------------------------------------------------------------------------------------------- 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 -79.6525 2 -79.6623 3 -79.6927 4 -79.4555 5 -93.1318 6 -93.0424 7 -93.0987 8 -93.4102 9 -39.6395 10 -39.6285 11 -39.6556 12 -39.7013 13 -39.8090 14 -39.5650 15 -40.5602 16 -39.7486 17 -39.6598 18 -40.9061 E-fermi : -5.6613 XC(G=0): -2.5598 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2952 2.00000 2 -23.8077 2.00000 3 -23.6131 2.00000 4 -23.0824 2.00000 5 -14.2094 2.00000 6 -13.1189 2.00000 7 -12.8932 2.00000 8 -11.1598 2.00000 9 -10.6281 2.00000 10 -9.9504 2.00000 11 -9.6277 2.00000 12 -9.2990 2.00000 13 -9.1922 2.00000 14 -8.8133 2.00000 15 -8.6333 2.00000 16 -8.3808 2.00000 17 -8.0713 2.00000 18 -7.5280 2.00000 19 -7.3387 2.00000 20 -7.0689 2.00000 21 -6.8855 2.00000 22 -6.2897 2.00008 23 -6.1843 2.00137 24 -6.1295 2.00458 25 -5.8183 1.97212 26 -0.0497 0.00000 27 0.2379 0.00000 28 0.4285 0.00000 29 0.5315 0.00000 30 0.7045 0.00000 31 1.1027 0.00000 32 1.3903 0.00000 33 1.4914 0.00000 34 1.6112 0.00000 35 1.6514 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2957 2.00000 2 -23.8081 2.00000 3 -23.6136 2.00000 4 -23.0829 2.00000 5 -14.2096 2.00000 6 -13.1192 2.00000 7 -12.8936 2.00000 8 -11.1601 2.00000 9 -10.6281 2.00000 10 -9.9497 2.00000 11 -9.6282 2.00000 12 -9.2989 2.00000 13 -9.1966 2.00000 14 -8.8137 2.00000 15 -8.6338 2.00000 16 -8.3798 2.00000 17 -8.0715 2.00000 18 -7.5287 2.00000 19 -7.3394 2.00000 20 -7.0705 2.00000 21 -6.8854 2.00000 22 -6.2896 2.00008 23 -6.1856 2.00132 24 -6.1303 2.00450 25 -5.8220 1.98178 26 -0.0192 0.00000 27 0.2737 0.00000 28 0.4511 0.00000 29 0.6534 0.00000 30 0.7110 0.00000 31 1.0405 0.00000 32 1.2504 0.00000 33 1.4221 0.00000 34 1.5814 0.00000 35 1.7187 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-205.06854 -0.00223 0.03164 -0.43109 Local -2225.89958 -3547.20874 -263.50896 44.52268 136.27927 902.43373 n-local 15.57086 14.09974 15.39725 1.53897 -1.19148 0.12404 augment 7.14625 7.03404 7.98102 -0.22527 0.08276 0.45914 Kinetic 740.16291 736.65295 765.76203 -4.49375 0.39429 15.30210 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.3286838 2.6162227 -3.1301829 -2.6605785 0.3298825 1.3314613 in kB -10.1396738 4.1916527 -5.0151081 -4.2627185 0.5285303 2.1332371 external PRESSURE = -3.6543764 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.1195603084 eV energy without entropy= -90.1334280541 energy(sigma->0) = -90.12418289 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.984 0.005 4.221 2 1.239 2.979 0.006 4.224 3 1.235 2.982 0.005 4.222 4 1.247 2.924 0.006 4.177 5 0.671 0.952 0.308 1.931 6 0.675 0.971 0.317 1.963 7 0.672 0.961 0.303 1.936 8 0.670 0.913 0.271 1.854 9 0.152 0.001 0.000 0.153 10 0.151 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.154 0.001 0.000 0.154 13 0.152 0.001 0.000 0.152 14 0.153 0.001 0.000 0.154 15 0.156 0.001 0.000 0.157 16 0.153 0.001 0.000 0.153 17 0.147 0.001 0.000 0.148 18 0.147 0.002 0.000 0.149 -------------------------------------------------- tot 9.16 15.67 1.22 26.06 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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): 158.336 User time (sec): 157.504 System time (sec): 0.832 Elapsed time (sec): 158.456 Maximum memory used (kb): 887072. Average memory used (kb): N/A Minor page faults: 131657 Major page faults: 0 Voluntary context switches: 2828