vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 06:34:35 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.474 0.230 0.495- 6 1.64 5 1.64 2 0.597 0.461 0.423- 8 1.64 6 1.64 3 0.309 0.349 0.677- 7 1.65 5 1.65 4 0.352 0.549 0.503- 8 1.65 7 1.65 5 0.334 0.217 0.581- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.616 0.301 0.452- 11 1.49 12 1.49 1 1.64 2 1.64 7 0.291 0.511 0.651- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.496 0.591 0.434- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.344 0.099 0.669- 5 1.48 10 0.222 0.206 0.483- 5 1.49 11 0.661 0.234 0.327- 6 1.49 12 0.715 0.288 0.563- 6 1.49 13 0.148 0.549 0.651- 7 1.49 14 0.367 0.580 0.759- 7 1.49 15 0.343 0.916 0.501- 18 0.75 16 0.468 0.638 0.297- 8 1.48 17 0.559 0.693 0.522- 8 1.49 18 0.316 0.859 0.542- 15 0.75 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.473953460 0.230109780 0.495482000 0.596931150 0.461489800 0.423413930 0.308551680 0.349164600 0.676756150 0.351627400 0.549242600 0.502829840 0.334082720 0.217414880 0.580552640 0.615620630 0.300593480 0.452097910 0.291104810 0.510771290 0.651402710 0.495813390 0.590582200 0.434447300 0.343834590 0.099222910 0.669376360 0.221873270 0.205869440 0.483310670 0.661006160 0.233671570 0.327406180 0.714800890 0.287975370 0.562518750 0.147579830 0.549385460 0.650839160 0.367430380 0.580460820 0.758711700 0.342788950 0.915805700 0.500854460 0.468324380 0.638177810 0.296982120 0.559139830 0.693206610 0.522360780 0.315622420 0.859373500 0.541715150 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) 0.47395346 0.23010978 0.49548200 0.59693115 0.46148980 0.42341393 0.30855168 0.34916460 0.67675615 0.35162740 0.54924260 0.50282984 0.33408272 0.21741488 0.58055264 0.61562063 0.30059348 0.45209791 0.29110481 0.51077129 0.65140271 0.49581339 0.59058220 0.43444730 0.34383459 0.09922291 0.66937636 0.22187327 0.20586944 0.48331067 0.66100616 0.23367157 0.32740618 0.71480089 0.28797537 0.56251875 0.14757983 0.54938546 0.65083916 0.36743038 0.58046082 0.75871170 0.34278895 0.91580570 0.50085446 0.46832438 0.63817781 0.29698212 0.55913983 0.69320661 0.52236078 0.31562242 0.85937350 0.54171515 position of ions in cartesian coordinates (Angst): 4.73953460 2.30109780 4.95482000 5.96931150 4.61489800 4.23413930 3.08551680 3.49164600 6.76756150 3.51627400 5.49242600 5.02829840 3.34082720 2.17414880 5.80552640 6.15620630 3.00593480 4.52097910 2.91104810 5.10771290 6.51402710 4.95813390 5.90582200 4.34447300 3.43834590 0.99222910 6.69376360 2.21873270 2.05869440 4.83310670 6.61006160 2.33671570 3.27406180 7.14800890 2.87975370 5.62518750 1.47579830 5.49385460 6.50839160 3.67430380 5.80460820 7.58711700 3.42788950 9.15805700 5.00854460 4.68324380 6.38177810 2.96982120 5.59139830 6.93206610 5.22360780 3.15622420 8.59373500 5.41715150 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1342 Maximum index for augmentation-charges 4065 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3712196E+03 (-0.1432335E+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 = 1099.09397860 -Hartree energ DENC = -2890.56117578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15314494 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00226325 eigenvalues EBANDS = -270.18886309 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 371.21963940 eV energy without entropy = 371.22190265 energy(sigma->0) = 371.22039382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3675438E+03 (-0.3554660E+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 = 1099.09397860 -Hartree energ DENC = -2890.56117578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15314494 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01132970 eigenvalues EBANDS = -637.74630399 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.67579146 eV energy without entropy = 3.66446176 energy(sigma->0) = 3.67201489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1002995E+03 (-0.9999665E+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 = 1099.09397860 -Hartree energ DENC = -2890.56117578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15314494 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01523406 eigenvalues EBANDS = -738.04968075 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.62368094 eV energy without entropy = -96.63891500 energy(sigma->0) = -96.62875896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4483846E+01 (-0.4471952E+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 = 1099.09397860 -Hartree energ DENC = -2890.56117578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15314494 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01900939 eigenvalues EBANDS = -742.53730162 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.10752649 eV energy without entropy = -101.12653588 energy(sigma->0) = -101.11386295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8969776E-01 (-0.8963738E-01) number of electron 50.0000036 magnetization augmentation part 2.6923285 magnetization Broyden mixing: rms(total) = 0.22647E+01 rms(broyden)= 0.22638E+01 rms(prec ) = 0.27667E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.09397860 -Hartree energ DENC = -2890.56117578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15314494 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01867823 eigenvalues EBANDS = -742.62666823 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.19722425 eV energy without entropy = -101.21590248 energy(sigma->0) = -101.20345033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) : 0.8611629E+01 (-0.3071629E+01) number of electron 50.0000032 magnetization augmentation part 2.1238697 magnetization Broyden mixing: rms(total) = 0.11860E+01 rms(broyden)= 0.11856E+01 rms(prec ) = 0.13181E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1907 1.1907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.09397860 -Hartree energ DENC = -2991.96662342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.96228419 PAW double counting = 3150.98100120 -3089.35874317 entropy T*S EENTRO = 0.01935592 eigenvalues EBANDS = -637.95199934 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.58559482 eV energy without entropy = -92.60495074 energy(sigma->0) = -92.59204679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8509404E+00 (-0.1744697E+00) number of electron 50.0000032 magnetization augmentation part 2.0381494 magnetization Broyden mixing: rms(total) = 0.47942E+00 rms(broyden)= 0.47936E+00 rms(prec ) = 0.58296E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2787 1.1150 1.4424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.09397860 -Hartree energ DENC = -3018.30924791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.12598134 PAW double counting = 4857.24673378 -4795.74461587 entropy T*S EENTRO = 0.01754601 eigenvalues EBANDS = -612.80018161 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.73465447 eV energy without entropy = -91.75220048 energy(sigma->0) = -91.74050314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3725894E+00 (-0.5381088E-01) number of electron 50.0000032 magnetization augmentation part 2.0583012 magnetization Broyden mixing: rms(total) = 0.16194E+00 rms(broyden)= 0.16193E+00 rms(prec ) = 0.22090E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4732 2.1974 1.1111 1.1111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.09397860 -Hartree energ DENC = -3033.84546073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.41622330 PAW double counting = 5624.54061667 -5563.04807523 entropy T*S EENTRO = 0.01550126 eigenvalues EBANDS = -598.17000013 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36206507 eV energy without entropy = -91.37756633 energy(sigma->0) = -91.36723216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8111378E-01 (-0.1306163E-01) number of electron 50.0000031 magnetization augmentation part 2.0595349 magnetization Broyden mixing: rms(total) = 0.42050E-01 rms(broyden)= 0.42029E-01 rms(prec ) = 0.84677E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5733 2.4310 1.0936 1.0936 1.6749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.09397860 -Hartree energ DENC = -3049.60794096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41697620 PAW double counting = 5924.91454509 -5863.47740015 entropy T*S EENTRO = 0.01495423 eigenvalues EBANDS = -583.27121550 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28095129 eV energy without entropy = -91.29590552 energy(sigma->0) = -91.28593603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8613852E-02 (-0.3964424E-02) number of electron 50.0000031 magnetization augmentation part 2.0499054 magnetization Broyden mixing: rms(total) = 0.28541E-01 rms(broyden)= 0.28531E-01 rms(prec ) = 0.52109E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6506 2.4872 2.4872 0.9587 1.1599 1.1599 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.09397860 -Hartree energ DENC = -3059.11149861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78553550 PAW double counting = 5937.22481690 -5875.79941223 entropy T*S EENTRO = 0.01539310 eigenvalues EBANDS = -574.11630189 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27233744 eV energy without entropy = -91.28773054 energy(sigma->0) = -91.27746847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4267235E-02 (-0.1109978E-02) number of electron 50.0000031 magnetization augmentation part 2.0562204 magnetization Broyden mixing: rms(total) = 0.13987E-01 rms(broyden)= 0.13980E-01 rms(prec ) = 0.29606E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6152 2.7347 1.9893 1.6490 0.9725 1.1729 1.1729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.09397860 -Hartree energ DENC = -3060.80559626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71431942 PAW double counting = 5859.39787069 -5797.92901863 entropy T*S EENTRO = 0.01566934 eigenvalues EBANDS = -572.39897901 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27660467 eV energy without entropy = -91.29227401 energy(sigma->0) = -91.28182778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.2905048E-02 (-0.2395592E-03) number of electron 50.0000031 magnetization augmentation part 2.0554933 magnetization Broyden mixing: rms(total) = 0.87877E-02 rms(broyden)= 0.87870E-02 rms(prec ) = 0.18534E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7903 3.6350 2.5577 2.0461 1.1493 1.1493 0.9712 1.0236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.09397860 -Hartree energ DENC = -3063.59475910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81413008 PAW double counting = 5881.67982832 -5820.21111810 entropy T*S EENTRO = 0.01549220 eigenvalues EBANDS = -569.71221292 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27950972 eV energy without entropy = -91.29500191 energy(sigma->0) = -91.28467378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3888156E-02 (-0.1549033E-03) number of electron 50.0000031 magnetization augmentation part 2.0550613 magnetization Broyden mixing: rms(total) = 0.57520E-02 rms(broyden)= 0.57501E-02 rms(prec ) = 0.10125E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7292 3.7040 2.4018 2.1882 0.9339 1.1282 1.1282 1.1746 1.1746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.09397860 -Hartree energ DENC = -3065.31650095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82041327 PAW double counting = 5873.26749593 -5811.79272519 entropy T*S EENTRO = 0.01547771 eigenvalues EBANDS = -568.00668845 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28339788 eV energy without entropy = -91.29887559 energy(sigma->0) = -91.28855711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 837 total energy-change (2. order) :-0.2635002E-02 (-0.7366118E-04) number of electron 50.0000031 magnetization augmentation part 2.0553049 magnetization Broyden mixing: rms(total) = 0.41543E-02 rms(broyden)= 0.41521E-02 rms(prec ) = 0.70326E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8268 4.9525 2.5020 2.3811 0.9130 1.0287 1.1850 1.1850 1.1471 1.1471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.09397860 -Hartree energ DENC = -3065.70395187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82217432 PAW double counting = 5876.72991491 -5815.25657747 entropy T*S EENTRO = 0.01579326 eigenvalues EBANDS = -567.62251581 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28603288 eV energy without entropy = -91.30182614 energy(sigma->0) = -91.29129730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.1874395E-02 (-0.3894396E-04) number of electron 50.0000031 magnetization augmentation part 2.0541889 magnetization Broyden mixing: rms(total) = 0.34591E-02 rms(broyden)= 0.34578E-02 rms(prec ) = 0.51098E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8623 5.7455 2.7278 2.1619 1.9278 1.1233 1.1233 0.9343 0.9343 0.9722 0.9722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.09397860 -Hartree energ DENC = -3066.14416690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83305559 PAW double counting = 5883.33201060 -5821.86244776 entropy T*S EENTRO = 0.01576183 eigenvalues EBANDS = -567.19125043 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28790727 eV energy without entropy = -91.30366910 energy(sigma->0) = -91.29316122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.1135483E-02 (-0.1611256E-04) number of electron 50.0000031 magnetization augmentation part 2.0541439 magnetization Broyden mixing: rms(total) = 0.17891E-02 rms(broyden)= 0.17881E-02 rms(prec ) = 0.28276E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9837 6.7877 3.0833 2.4983 2.0210 1.1717 1.1717 0.9379 1.0404 1.0404 1.0342 1.0342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.09397860 -Hartree energ DENC = -3066.13033732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82554494 PAW double counting = 5880.50851242 -5819.03845284 entropy T*S EENTRO = 0.01569860 eigenvalues EBANDS = -567.19913834 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28904275 eV energy without entropy = -91.30474135 energy(sigma->0) = -91.29427562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8355567E-03 (-0.1444045E-04) number of electron 50.0000031 magnetization augmentation part 2.0547918 magnetization Broyden mixing: rms(total) = 0.13754E-02 rms(broyden)= 0.13744E-02 rms(prec ) = 0.18816E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0041 7.0913 3.4303 2.5389 2.1683 1.5891 1.0444 1.0444 1.1486 1.1486 0.9706 0.9706 0.9036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.09397860 -Hartree energ DENC = -3066.04454350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81952361 PAW double counting = 5878.62221350 -5817.15033331 entropy T*S EENTRO = 0.01565994 eigenvalues EBANDS = -567.28152834 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28987831 eV energy without entropy = -91.30553825 energy(sigma->0) = -91.29509829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.2783450E-03 (-0.3385294E-05) number of electron 50.0000031 magnetization augmentation part 2.0546002 magnetization Broyden mixing: rms(total) = 0.53236E-03 rms(broyden)= 0.53201E-03 rms(prec ) = 0.71850E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0231 7.2140 3.8512 2.5727 2.5727 1.7549 1.0619 1.0619 1.1562 1.1562 1.0798 1.0798 0.9305 0.8082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.09397860 -Hartree energ DENC = -3066.05081316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81982219 PAW double counting = 5878.17512118 -5816.70335837 entropy T*S EENTRO = 0.01570953 eigenvalues EBANDS = -567.27576781 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29015666 eV energy without entropy = -91.30586618 energy(sigma->0) = -91.29539317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.1110815E-03 (-0.1924897E-05) number of electron 50.0000031 magnetization augmentation part 2.0545481 magnetization Broyden mixing: rms(total) = 0.48476E-03 rms(broyden)= 0.48454E-03 rms(prec ) = 0.61980E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0209 7.6273 4.3299 2.6588 2.4080 1.8505 1.0629 1.0629 1.1705 1.1705 1.1748 1.0556 0.9701 0.8756 0.8756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.09397860 -Hartree energ DENC = -3066.03325019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81907512 PAW double counting = 5877.99589272 -5816.52388407 entropy T*S EENTRO = 0.01571781 eigenvalues EBANDS = -567.29294892 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29026774 eV energy without entropy = -91.30598555 energy(sigma->0) = -91.29550701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2526941E-04 (-0.2964755E-06) number of electron 50.0000031 magnetization augmentation part 2.0545334 magnetization Broyden mixing: rms(total) = 0.28304E-03 rms(broyden)= 0.28300E-03 rms(prec ) = 0.37511E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0063 7.7365 4.5899 2.6976 2.4236 2.0268 1.1237 1.1237 1.1315 1.1315 1.1488 1.1488 1.0276 0.8832 0.9510 0.9510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.09397860 -Hartree energ DENC = -3066.03452391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81949147 PAW double counting = 5878.52411102 -5817.05221087 entropy T*S EENTRO = 0.01570197 eigenvalues EBANDS = -567.29199247 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29029301 eV energy without entropy = -91.30599498 energy(sigma->0) = -91.29552700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 429 total energy-change (2. order) :-0.1835635E-04 (-0.5410516E-06) number of electron 50.0000031 magnetization augmentation part 2.0545546 magnetization Broyden mixing: rms(total) = 0.23739E-03 rms(broyden)= 0.23708E-03 rms(prec ) = 0.31005E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0207 7.8657 4.7667 2.8435 2.4838 1.8213 1.5112 1.5112 1.1298 1.1298 1.1643 1.1643 1.1549 1.0050 1.0050 0.9484 0.8260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.09397860 -Hartree energ DENC = -3066.03236766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81951381 PAW double counting = 5878.60044024 -5817.12858336 entropy T*S EENTRO = 0.01568488 eigenvalues EBANDS = -567.29412907 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29031136 eV energy without entropy = -91.30599624 energy(sigma->0) = -91.29553966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 442 total energy-change (2. order) :-0.9451436E-05 (-0.1957720E-06) number of electron 50.0000031 magnetization augmentation part 2.0545546 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.09397860 -Hartree energ DENC = -3066.03497847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81958691 PAW double counting = 5878.72339832 -5817.25172975 entropy T*S EENTRO = 0.01570117 eigenvalues EBANDS = -567.29142878 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29032081 eV energy without entropy = -91.30602199 energy(sigma->0) = -91.29555454 -------------------------------------------------------------------------------------------------------- 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 -79.7425 2 -79.7075 3 -79.6897 4 -79.7527 5 -93.1335 6 -93.1662 7 -93.1651 8 -93.1528 9 -39.6731 10 -39.6480 11 -39.6901 12 -39.6460 13 -39.7493 14 -39.7346 15 -40.5823 16 -39.7509 17 -39.6616 18 -40.5743 E-fermi : -5.7203 XC(G=0): -2.5777 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3483 2.00000 2 -23.8146 2.00000 3 -23.7894 2.00000 4 -23.2613 2.00000 5 -14.2332 2.00000 6 -13.0892 2.00000 7 -12.9785 2.00000 8 -11.0425 2.00000 9 -10.3605 2.00000 10 -9.6306 2.00000 11 -9.3733 2.00000 12 -9.3123 2.00000 13 -9.1919 2.00000 14 -9.0384 2.00000 15 -8.7406 2.00000 16 -8.6460 2.00000 17 -8.1204 2.00000 18 -7.6694 2.00000 19 -7.5379 2.00000 20 -7.2329 2.00000 21 -7.0354 2.00000 22 -6.8969 2.00000 23 -6.2756 2.00062 24 -6.1345 2.01264 25 -5.8785 1.97522 26 0.1863 0.00000 27 0.3594 0.00000 28 0.5434 0.00000 29 0.5920 0.00000 30 0.7222 0.00000 31 1.1692 0.00000 32 1.3823 0.00000 33 1.5189 0.00000 34 1.5513 0.00000 35 1.7726 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3488 2.00000 2 -23.8151 2.00000 3 -23.7897 2.00000 4 -23.2618 2.00000 5 -14.2334 2.00000 6 -13.0896 2.00000 7 -12.9789 2.00000 8 -11.0430 2.00000 9 -10.3592 2.00000 10 -9.6320 2.00000 11 -9.3730 2.00000 12 -9.3134 2.00000 13 -9.1942 2.00000 14 -9.0385 2.00000 15 -8.7398 2.00000 16 -8.6470 2.00000 17 -8.1206 2.00000 18 -7.6708 2.00000 19 -7.5393 2.00000 20 -7.2331 2.00000 21 -7.0364 2.00000 22 -6.8976 2.00000 23 -6.2755 2.00062 24 -6.1340 2.01274 25 -5.8837 1.98836 26 0.3070 0.00000 27 0.3357 0.00000 28 0.5037 0.00000 29 0.7176 0.00000 30 0.7920 0.00000 31 0.9460 0.00000 32 1.2963 0.00000 33 1.4874 0.00000 34 1.5330 0.00000 35 1.7403 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0.04104 -0.17529 -0.61786 Local -1883.26846 -3324.61673 -683.44738 125.77835 217.36801 1116.56883 n-local 14.89512 14.74266 15.71274 -0.88041 0.82294 0.98981 augment 7.40248 6.98203 7.89021 0.08064 0.11122 0.72962 Kinetic 746.69742 733.56880 760.87956 -0.35709 6.10128 22.27878 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.0035175 -2.1043066 -3.0785569 0.0581236 -0.2670281 -0.1839037 in kB -4.8121677 -3.3714724 -4.9323941 0.0931244 -0.4278264 -0.2946464 external PRESSURE = -4.3720114 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 = -91.2903208149 eV energy without entropy= -91.3060219853 energy(sigma->0) = -91.29555454 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.981 0.004 4.218 2 1.236 2.974 0.005 4.214 3 1.240 2.964 0.006 4.210 4 1.239 2.965 0.005 4.210 5 0.673 0.955 0.304 1.932 6 0.671 0.953 0.307 1.931 7 0.675 0.960 0.302 1.937 8 0.674 0.956 0.304 1.935 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.158 0.001 0.000 0.159 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.158 0.001 0.000 0.159 -------------------------------------------------- tot 9.17 15.72 1.24 26.13 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 160.429 User time (sec): 159.185 System time (sec): 1.244 Elapsed time (sec): 160.760 Maximum memory used (kb): 892500. Average memory used (kb): N/A Minor page faults: 119745 Major page faults: 0 Voluntary context switches: 4032