vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 04:47:31 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 0.476 0.224 0.486- 5 1.64 6 1.65 2 0.570 0.474 0.452- 6 1.62 8 1.63 3 0.305 0.355 0.657- 7 1.64 5 1.65 4 0.329 0.576 0.508- 7 1.66 8 1.71 5 0.332 0.221 0.566- 9 1.49 10 1.50 1 1.64 3 1.65 6 0.608 0.317 0.454- 11 1.48 12 1.48 2 1.62 1 1.65 7 0.286 0.518 0.657- 14 1.49 13 1.49 3 1.64 4 1.66 8 0.484 0.613 0.446- 16 1.49 17 1.50 2 1.63 4 1.71 9 0.339 0.107 0.661- 5 1.49 10 0.224 0.205 0.463- 5 1.50 11 0.662 0.283 0.320- 6 1.48 12 0.708 0.294 0.561- 6 1.48 13 0.144 0.545 0.696- 7 1.49 14 0.376 0.582 0.756- 7 1.49 15 0.392 0.817 0.521- 18 0.76 16 0.470 0.657 0.305- 8 1.49 17 0.580 0.704 0.516- 8 1.50 18 0.326 0.783 0.506- 15 0.76 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) 0.475836790 0.223855020 0.486243350 0.569633510 0.474139020 0.451659790 0.304964230 0.354579850 0.657371160 0.328997520 0.576449680 0.507964070 0.332178580 0.220539030 0.565805170 0.608233360 0.316529400 0.453690420 0.285758300 0.517677180 0.657106660 0.483972850 0.612529600 0.445904990 0.338642190 0.106577460 0.660838070 0.223814720 0.204603490 0.463479680 0.661621830 0.283329060 0.320175950 0.708152080 0.294094180 0.560569370 0.144170440 0.544544350 0.696160940 0.376012510 0.582365690 0.756071680 0.392084010 0.816648090 0.521231330 0.470165990 0.656893400 0.304829110 0.580172900 0.704076990 0.515540410 0.325674120 0.783086330 0.506415890 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) 0.47583679 0.22385502 0.48624335 0.56963351 0.47413902 0.45165979 0.30496423 0.35457985 0.65737116 0.32899752 0.57644968 0.50796407 0.33217858 0.22053903 0.56580517 0.60823336 0.31652940 0.45369042 0.28575830 0.51767718 0.65710666 0.48397285 0.61252960 0.44590499 0.33864219 0.10657746 0.66083807 0.22381472 0.20460349 0.46347968 0.66162183 0.28332906 0.32017595 0.70815208 0.29409418 0.56056937 0.14417044 0.54454435 0.69616094 0.37601251 0.58236569 0.75607168 0.39208401 0.81664809 0.52123133 0.47016599 0.65689340 0.30482911 0.58017290 0.70407699 0.51554041 0.32567412 0.78308633 0.50641589 position of ions in cartesian coordinates (Angst): 4.75836790 2.23855020 4.86243350 5.69633510 4.74139020 4.51659790 3.04964230 3.54579850 6.57371160 3.28997520 5.76449680 5.07964070 3.32178580 2.20539030 5.65805170 6.08233360 3.16529400 4.53690420 2.85758300 5.17677180 6.57106660 4.83972850 6.12529600 4.45904990 3.38642190 1.06577460 6.60838070 2.23814720 2.04603490 4.63479680 6.61621830 2.83329060 3.20175950 7.08152080 2.94094180 5.60569370 1.44170440 5.44544350 6.96160940 3.76012510 5.82365690 7.56071680 3.92084010 8.16648090 5.21231330 4.70165990 6.56893400 3.04829110 5.80172900 7.04076990 5.15540410 3.25674120 7.83086330 5.06415890 -------------------------------------------------------------------------------------------------------- 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 1345 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 : 640 total energy-change (2. order) : 0.3708644E+03 (-0.1434686E+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 = 1137.76847629 -Hartree energ DENC = -2929.14925511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.41842378 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01665580 eigenvalues EBANDS = -270.88138439 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 370.86442276 eV energy without entropy = 370.88107857 energy(sigma->0) = 370.86997470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3675644E+03 (-0.3555891E+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 = 1137.76847629 -Hartree energ DENC = -2929.14925511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.41842378 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00510540 eigenvalues EBANDS = -638.46753033 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.30003803 eV energy without entropy = 3.29493262 energy(sigma->0) = 3.29833623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.9928613E+02 (-0.9894368E+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 = 1137.76847629 -Hartree energ DENC = -2929.14925511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.41842378 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01625515 eigenvalues EBANDS = -737.76480954 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.98609144 eV energy without entropy = -96.00234659 energy(sigma->0) = -95.99150982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4524287E+01 (-0.4512584E+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 = 1137.76847629 -Hartree energ DENC = -2929.14925511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.41842378 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02423781 eigenvalues EBANDS = -742.29707891 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.51037815 eV energy without entropy = -100.53461596 energy(sigma->0) = -100.51845742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8929450E-01 (-0.8925269E-01) number of electron 49.9999883 magnetization augmentation part 2.6918718 magnetization Broyden mixing: rms(total) = 0.22563E+01 rms(broyden)= 0.22554E+01 rms(prec ) = 0.27573E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.76847629 -Hartree energ DENC = -2929.14925511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.41842378 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02388288 eigenvalues EBANDS = -742.38601848 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.59967265 eV energy without entropy = -100.62355553 energy(sigma->0) = -100.60763361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8550744E+01 (-0.3055108E+01) number of electron 49.9999898 magnetization augmentation part 2.1253614 magnetization Broyden mixing: rms(total) = 0.11797E+01 rms(broyden)= 0.11793E+01 rms(prec ) = 0.13113E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1913 1.1913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.76847629 -Hartree energ DENC = -3030.50397047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.14486688 PAW double counting = 3139.09754901 -3077.46678518 entropy T*S EENTRO = 0.01924020 eigenvalues EBANDS = -637.74345619 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.04892825 eV energy without entropy = -92.06816846 energy(sigma->0) = -92.05534165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8341052E+00 (-0.1730425E+00) number of electron 49.9999898 magnetization augmentation part 2.0368854 magnetization Broyden mixing: rms(total) = 0.48043E+00 rms(broyden)= 0.48036E+00 rms(prec ) = 0.58541E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2747 1.1225 1.4269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.76847629 -Hartree energ DENC = -3057.16492552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.27278229 PAW double counting = 4827.89082799 -4766.38008880 entropy T*S EENTRO = 0.01641166 eigenvalues EBANDS = -612.25345821 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21482309 eV energy without entropy = -91.23123475 energy(sigma->0) = -91.22029365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3780703E+00 (-0.5596363E-01) number of electron 49.9999898 magnetization augmentation part 2.0588858 magnetization Broyden mixing: rms(total) = 0.16429E+00 rms(broyden)= 0.16428E+00 rms(prec ) = 0.22510E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4682 2.1845 1.1101 1.1101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.76847629 -Hartree energ DENC = -3072.77740853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.52897088 PAW double counting = 5570.93300605 -5509.42484050 entropy T*S EENTRO = 0.01435197 eigenvalues EBANDS = -597.51446016 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.83675280 eV energy without entropy = -90.85110477 energy(sigma->0) = -90.84153679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8741710E-01 (-0.1271055E-01) number of electron 49.9999899 magnetization augmentation part 2.0596978 magnetization Broyden mixing: rms(total) = 0.42228E-01 rms(broyden)= 0.42204E-01 rms(prec ) = 0.86884E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5303 2.3811 1.0908 1.0908 1.5585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.76847629 -Hartree energ DENC = -3089.02889902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53387649 PAW double counting = 5864.83959244 -5803.38849954 entropy T*S EENTRO = 0.01380992 eigenvalues EBANDS = -582.12284348 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.74933570 eV energy without entropy = -90.76314563 energy(sigma->0) = -90.75393901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.1021649E-01 (-0.3672254E-02) number of electron 49.9999899 magnetization augmentation part 2.0510679 magnetization Broyden mixing: rms(total) = 0.28413E-01 rms(broyden)= 0.28403E-01 rms(prec ) = 0.54171E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6481 2.5024 2.5024 0.9471 1.1444 1.1444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.76847629 -Hartree energ DENC = -3098.07715273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88724566 PAW double counting = 5880.97863273 -5819.53873278 entropy T*S EENTRO = 0.01395651 eigenvalues EBANDS = -573.40669610 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.73911922 eV energy without entropy = -90.75307573 energy(sigma->0) = -90.74377139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 596 total energy-change (2. order) :-0.3944315E-02 (-0.8891818E-03) number of electron 49.9999899 magnetization augmentation part 2.0564348 magnetization Broyden mixing: rms(total) = 0.13929E-01 rms(broyden)= 0.13922E-01 rms(prec ) = 0.30123E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6215 2.7089 1.8673 1.8673 0.9666 1.1596 1.1596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.76847629 -Hartree energ DENC = -3100.79233777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85619438 PAW double counting = 5802.62605016 -5741.14513884 entropy T*S EENTRO = 0.01400495 eigenvalues EBANDS = -570.70546391 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.74306353 eV energy without entropy = -90.75706848 energy(sigma->0) = -90.74773185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.3064413E-02 (-0.2363343E-03) number of electron 49.9999899 magnetization augmentation part 2.0551310 magnetization Broyden mixing: rms(total) = 0.81866E-02 rms(broyden)= 0.81855E-02 rms(prec ) = 0.18664E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7433 3.4753 2.4990 2.0338 1.1234 1.1234 0.9740 0.9740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.76847629 -Hartree energ DENC = -3103.58648885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95323124 PAW double counting = 5823.91555275 -5762.43423417 entropy T*S EENTRO = 0.01384150 eigenvalues EBANDS = -568.01165790 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.74612794 eV energy without entropy = -90.75996945 energy(sigma->0) = -90.75074178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.3649602E-02 (-0.1235247E-03) number of electron 49.9999899 magnetization augmentation part 2.0558732 magnetization Broyden mixing: rms(total) = 0.65590E-02 rms(broyden)= 0.65579E-02 rms(prec ) = 0.11324E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7735 3.6477 2.3760 2.3760 0.9365 1.1588 1.1588 1.2672 1.2672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.76847629 -Hartree energ DENC = -3105.06468992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94676540 PAW double counting = 5810.23169659 -5748.74127503 entropy T*S EENTRO = 0.01383598 eigenvalues EBANDS = -566.53973806 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.74977755 eV energy without entropy = -90.76361353 energy(sigma->0) = -90.75438954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4092002E-02 (-0.1604071E-03) number of electron 49.9999899 magnetization augmentation part 2.0542101 magnetization Broyden mixing: rms(total) = 0.54152E-02 rms(broyden)= 0.54108E-02 rms(prec ) = 0.80788E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8552 5.2349 2.6705 2.2412 1.4472 1.1171 1.1171 0.8874 0.9906 0.9906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.76847629 -Hartree energ DENC = -3106.03338680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96640957 PAW double counting = 5821.63433153 -5760.14953519 entropy T*S EENTRO = 0.01402741 eigenvalues EBANDS = -565.58934355 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.75386955 eV energy without entropy = -90.76789696 energy(sigma->0) = -90.75854535 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) :-0.1047206E-02 (-0.2735017E-04) number of electron 49.9999899 magnetization augmentation part 2.0540542 magnetization Broyden mixing: rms(total) = 0.42718E-02 rms(broyden)= 0.42714E-02 rms(prec ) = 0.60194E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8794 5.7980 2.7241 2.3707 1.7433 1.1041 1.1041 0.9471 0.9471 1.0275 1.0275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.76847629 -Hartree energ DENC = -3106.17574949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96645821 PAW double counting = 5822.85396709 -5761.36902131 entropy T*S EENTRO = 0.01395918 eigenvalues EBANDS = -565.44815792 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.75491675 eV energy without entropy = -90.76887594 energy(sigma->0) = -90.75956982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) :-0.1438684E-02 (-0.4948400E-04) number of electron 49.9999899 magnetization augmentation part 2.0545976 magnetization Broyden mixing: rms(total) = 0.21745E-02 rms(broyden)= 0.21710E-02 rms(prec ) = 0.31907E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9795 6.7224 3.1284 2.5851 1.9825 1.1469 1.1469 1.1895 0.9663 0.8898 1.0086 1.0086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.76847629 -Hartree energ DENC = -3106.17303795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96141791 PAW double counting = 5821.50986148 -5760.02431576 entropy T*S EENTRO = 0.01388087 eigenvalues EBANDS = -565.44778948 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.75635544 eV energy without entropy = -90.77023631 energy(sigma->0) = -90.76098239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.7195178E-03 (-0.1067696E-04) number of electron 49.9999899 magnetization augmentation part 2.0549649 magnetization Broyden mixing: rms(total) = 0.12810E-02 rms(broyden)= 0.12803E-02 rms(prec ) = 0.17479E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0069 7.2023 3.4876 2.5645 2.1521 1.5086 1.1374 1.1374 1.0100 1.0100 0.9187 0.9774 0.9774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.76847629 -Hartree energ DENC = -3106.08829017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95497942 PAW double counting = 5819.45255059 -5757.96637791 entropy T*S EENTRO = 0.01391287 eigenvalues EBANDS = -565.52747724 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.75707496 eV energy without entropy = -90.77098783 energy(sigma->0) = -90.76171258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) :-0.2934459E-03 (-0.3648071E-05) number of electron 49.9999899 magnetization augmentation part 2.0550200 magnetization Broyden mixing: rms(total) = 0.83916E-03 rms(broyden)= 0.83891E-03 rms(prec ) = 0.10843E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0538 7.4114 4.1511 2.5420 2.5420 1.8044 1.0073 1.0073 1.1514 1.1514 1.0445 1.0445 0.9209 0.9209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.76847629 -Hartree energ DENC = -3106.03694358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95238411 PAW double counting = 5818.73454271 -5757.24790906 entropy T*S EENTRO = 0.01391655 eigenvalues EBANDS = -565.57698662 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.75736840 eV energy without entropy = -90.77128495 energy(sigma->0) = -90.76200725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.1230915E-03 (-0.1415018E-05) number of electron 49.9999899 magnetization augmentation part 2.0548983 magnetization Broyden mixing: rms(total) = 0.31477E-03 rms(broyden)= 0.31457E-03 rms(prec ) = 0.42913E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0183 7.6241 4.2156 2.5829 2.4684 1.8323 1.0021 1.0021 1.2207 1.2207 1.1131 1.1131 1.0313 0.9451 0.8852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.76847629 -Hartree energ DENC = -3106.03108723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95249947 PAW double counting = 5819.16131712 -5757.67486316 entropy T*S EENTRO = 0.01392499 eigenvalues EBANDS = -565.58291017 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.75749149 eV energy without entropy = -90.77141648 energy(sigma->0) = -90.76213316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.3174359E-04 (-0.6787591E-06) number of electron 49.9999899 magnetization augmentation part 2.0548093 magnetization Broyden mixing: rms(total) = 0.25428E-03 rms(broyden)= 0.25405E-03 rms(prec ) = 0.33822E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0660 7.8074 4.7369 2.6906 2.6906 2.1407 1.8097 1.0107 1.0107 1.1378 1.1378 1.0396 1.0396 0.9315 0.9315 0.8746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.76847629 -Hartree energ DENC = -3106.04703764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95351236 PAW double counting = 5819.72074751 -5758.23452702 entropy T*S EENTRO = 0.01392522 eigenvalues EBANDS = -565.56777116 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.75752324 eV energy without entropy = -90.77144846 energy(sigma->0) = -90.76216498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.2119387E-04 (-0.3190649E-06) number of electron 49.9999899 magnetization augmentation part 2.0547764 magnetization Broyden mixing: rms(total) = 0.25740E-03 rms(broyden)= 0.25737E-03 rms(prec ) = 0.32099E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0179 7.9230 4.8534 2.9122 2.6565 2.0973 1.8339 1.0140 1.0140 1.1218 1.1218 1.0030 1.0030 0.9845 0.9845 0.8997 0.8643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.76847629 -Hartree energ DENC = -3106.05364332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95385131 PAW double counting = 5819.81219911 -5758.32608186 entropy T*S EENTRO = 0.01392204 eigenvalues EBANDS = -565.56141919 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.75754443 eV energy without entropy = -90.77146647 energy(sigma->0) = -90.76218511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.2326829E-05 (-0.7166866E-07) number of electron 49.9999899 magnetization augmentation part 2.0547764 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.76847629 -Hartree energ DENC = -3106.05075600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95369146 PAW double counting = 5819.71391453 -5758.22773920 entropy T*S EENTRO = 0.01392018 eigenvalues EBANDS = -565.56420521 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.75754676 eV energy without entropy = -90.77146693 energy(sigma->0) = -90.76218682 -------------------------------------------------------------------------------------------------------- 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 -79.6345 2 -79.6708 3 -79.7062 4 -79.6364 5 -93.0992 6 -93.0462 7 -93.1882 8 -93.3056 9 -39.5543 10 -39.5896 11 -39.6640 12 -39.6112 13 -39.7965 14 -39.6881 15 -40.6944 16 -39.7906 17 -39.6977 18 -40.8221 E-fermi : -5.6516 XC(G=0): -2.5635 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2858 2.00000 2 -23.7867 2.00000 3 -23.6866 2.00000 4 -23.1745 2.00000 5 -14.2440 2.00000 6 -13.2126 2.00000 7 -12.8239 2.00000 8 -11.0854 2.00000 9 -10.6966 2.00000 10 -9.7353 2.00000 11 -9.5848 2.00000 12 -9.2779 2.00000 13 -9.1842 2.00000 14 -8.8599 2.00000 15 -8.6497 2.00000 16 -8.4012 2.00000 17 -8.1708 2.00000 18 -7.5552 2.00000 19 -7.4582 2.00000 20 -7.1686 2.00000 21 -7.0491 2.00000 22 -6.5270 2.00000 23 -6.2348 2.00030 24 -6.1022 2.00650 25 -5.8113 1.97930 26 0.1467 0.00000 27 0.2255 0.00000 28 0.4242 0.00000 29 0.6401 0.00000 30 0.8692 0.00000 31 1.3439 0.00000 32 1.4040 0.00000 33 1.4747 0.00000 34 1.5828 0.00000 35 1.6166 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2862 2.00000 2 -23.7872 2.00000 3 -23.6871 2.00000 4 -23.1751 2.00000 5 -14.2442 2.00000 6 -13.2129 2.00000 7 -12.8243 2.00000 8 -11.0860 2.00000 9 -10.6965 2.00000 10 -9.7337 2.00000 11 -9.5857 2.00000 12 -9.2811 2.00000 13 -9.1848 2.00000 14 -8.8600 2.00000 15 -8.6492 2.00000 16 -8.4019 2.00000 17 -8.1709 2.00000 18 -7.5561 2.00000 19 -7.4593 2.00000 20 -7.1695 2.00000 21 -7.0501 2.00000 22 -6.5284 2.00000 23 -6.2350 2.00030 24 -6.1016 2.00658 25 -5.8156 1.98995 26 0.1945 0.00000 27 0.3385 0.00000 28 0.4145 0.00000 29 0.7128 0.00000 30 0.8129 0.00000 31 1.1113 0.00000 32 1.4004 0.00000 33 1.4961 0.00000 34 1.5861 0.00000 35 1.6844 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-205.08544 -0.06688 0.02269 -0.47475 Local -1888.15139 -3582.85917 -498.76558 155.05145 142.16232 1031.41674 n-local 14.89646 13.72857 15.62011 0.47570 -0.62378 -0.11445 augment 7.30316 7.05291 7.99888 -0.02270 0.05937 0.61259 Kinetic 742.00156 735.22765 765.09647 -1.24702 0.86428 17.72694 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -5.3365983 0.9140429 -3.3897947 -1.7606428 0.3000565 0.9885890 in kB -8.5501768 1.4644588 -5.4310522 -2.8208620 0.4807438 1.5838949 external PRESSURE = -4.1722567 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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3.28998 5.76450 5.07964 0.835595 -0.045502 -0.139106 3.32179 2.20539 5.65805 -0.092201 -0.215835 0.048517 6.08233 3.16529 4.53690 -0.143807 -0.230303 0.075823 2.85758 5.17677 6.57107 0.109621 -0.068057 -0.038939 4.83973 6.12530 4.45905 -0.362419 -0.327910 0.124649 3.38642 1.06577 6.60838 -0.092499 -0.041072 -0.013747 2.23815 2.04603 4.63480 0.099879 0.050944 0.141204 6.61622 2.83329 3.20176 0.026219 -0.211918 -0.161883 7.08152 2.94094 5.60569 0.121256 -0.029943 0.088784 1.44170 5.44544 6.96161 0.062840 0.106603 -0.341992 3.76013 5.82366 7.56072 0.084166 -0.113665 0.120916 3.92084 8.16648 5.21231 -0.243269 0.483506 -0.028245 4.70166 6.56893 3.04829 -0.281132 0.014440 0.049130 5.80173 7.04077 5.15540 -0.553348 0.097924 0.232149 3.25674 7.83086 5.06416 0.154808 0.531745 0.010969 ----------------------------------------------------------------------------------- total drift: 0.005027 -0.010983 0.016068 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.7575467571 eV energy without entropy= -90.7714669323 energy(sigma->0) = -90.76218682 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.972 0.005 4.213 2 1.232 2.998 0.004 4.235 3 1.236 2.973 0.005 4.214 4 1.243 2.936 0.006 4.186 5 0.671 0.952 0.305 1.929 6 0.673 0.966 0.316 1.955 7 0.673 0.955 0.299 1.927 8 0.672 0.931 0.288 1.891 9 0.153 0.001 0.000 0.153 10 0.151 0.001 0.000 0.151 11 0.154 0.001 0.000 0.154 12 0.153 0.001 0.000 0.154 13 0.151 0.001 0.000 0.152 14 0.153 0.001 0.000 0.153 15 0.159 0.001 0.000 0.160 16 0.152 0.001 0.000 0.153 17 0.151 0.001 0.000 0.151 18 0.155 0.001 0.000 0.156 -------------------------------------------------- tot 9.17 15.69 1.23 26.09 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): 159.212 User time (sec): 158.408 System time (sec): 0.804 Elapsed time (sec): 159.380 Maximum memory used (kb): 895192. Average memory used (kb): N/A Minor page faults: 168606 Major page faults: 0 Voluntary context switches: 3020