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 02:46:50 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 0.471 0.222 0.491- 6 1.64 5 1.65 2 0.571 0.460 0.404- 8 1.64 6 1.65 3 0.324 0.350 0.679- 5 1.65 7 1.65 4 0.373 0.580 0.544- 7 1.63 8 1.65 5 0.331 0.221 0.577- 9 1.48 10 1.49 3 1.65 1 1.65 6 0.606 0.304 0.446- 11 1.48 12 1.49 1 1.64 2 1.65 7 0.301 0.513 0.675- 13 1.49 14 1.49 4 1.63 3 1.65 8 0.509 0.603 0.453- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.328 0.097 0.659- 5 1.48 10 0.217 0.226 0.482- 5 1.49 11 0.662 0.236 0.327- 6 1.48 12 0.702 0.308 0.561- 6 1.49 13 0.155 0.543 0.663- 7 1.49 14 0.359 0.569 0.800- 7 1.49 15 0.331 0.867 0.432- 18 0.76 16 0.470 0.678 0.331- 8 1.48 17 0.609 0.678 0.535- 8 1.49 18 0.290 0.818 0.472- 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) 0.471398470 0.221938540 0.490726340 0.571395820 0.460035250 0.403603490 0.324396420 0.349528890 0.679290820 0.373275020 0.579614830 0.544174780 0.331007950 0.220639570 0.577238040 0.605924450 0.304405920 0.446458300 0.300897160 0.513217930 0.674519500 0.508786750 0.603302710 0.453275430 0.328420490 0.097454090 0.659376050 0.216623480 0.225733520 0.482203700 0.662390150 0.236144460 0.327420330 0.702019260 0.308461540 0.560591220 0.155224510 0.542591310 0.662848200 0.359241030 0.569085080 0.799852430 0.330800910 0.866844710 0.431508420 0.469878240 0.677876440 0.331225060 0.608538140 0.678122150 0.535214390 0.289867910 0.817521010 0.471531410 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) 0.47139847 0.22193854 0.49072634 0.57139582 0.46003525 0.40360349 0.32439642 0.34952889 0.67929082 0.37327502 0.57961483 0.54417478 0.33100795 0.22063957 0.57723804 0.60592445 0.30440592 0.44645830 0.30089716 0.51321793 0.67451950 0.50878675 0.60330271 0.45327543 0.32842049 0.09745409 0.65937605 0.21662348 0.22573352 0.48220370 0.66239015 0.23614446 0.32742033 0.70201926 0.30846154 0.56059122 0.15522451 0.54259131 0.66284820 0.35924103 0.56908508 0.79985243 0.33080091 0.86684471 0.43150842 0.46987824 0.67787644 0.33122506 0.60853814 0.67812215 0.53521439 0.28986791 0.81752101 0.47153141 position of ions in cartesian coordinates (Angst): 4.71398470 2.21938540 4.90726340 5.71395820 4.60035250 4.03603490 3.24396420 3.49528890 6.79290820 3.73275020 5.79614830 5.44174780 3.31007950 2.20639570 5.77238040 6.05924450 3.04405920 4.46458300 3.00897160 5.13217930 6.74519500 5.08786750 6.03302710 4.53275430 3.28420490 0.97454090 6.59376050 2.16623480 2.25733520 4.82203700 6.62390150 2.36144460 3.27420330 7.02019260 3.08461540 5.60591220 1.55224510 5.42591310 6.62848200 3.59241030 5.69085080 7.99852430 3.30800910 8.66844710 4.31508420 4.69878240 6.77876440 3.31225060 6.08538140 6.78122150 5.35214390 2.89867910 8.17521010 4.71531410 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1339 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 : 624 total energy-change (2. order) : 0.3747532E+03 (-0.1427851E+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 = 1079.07632640 -Hartree energ DENC = -2870.72935347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10785715 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00612456 eigenvalues EBANDS = -266.43259779 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.75317485 eV energy without entropy = 374.74705028 energy(sigma->0) = 374.75113332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3706599E+03 (-0.3572563E+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 = 1079.07632640 -Hartree energ DENC = -2870.72935347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10785715 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00154068 eigenvalues EBANDS = -637.08791972 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.09326903 eV energy without entropy = 4.09172835 energy(sigma->0) = 4.09275547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.1007417E+03 (-0.1004070E+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 = 1079.07632640 -Hartree energ DENC = -2870.72935347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10785715 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01494997 eigenvalues EBANDS = -737.84301947 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.64842142 eV energy without entropy = -96.66337139 energy(sigma->0) = -96.65340475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4510269E+01 (-0.4499010E+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 = 1079.07632640 -Hartree energ DENC = -2870.72935347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10785715 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01922664 eigenvalues EBANDS = -742.35756482 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.15869010 eV energy without entropy = -101.17791674 energy(sigma->0) = -101.16509898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8929780E-01 (-0.8926025E-01) number of electron 50.0000133 magnetization augmentation part 2.6969161 magnetization Broyden mixing: rms(total) = 0.22656E+01 rms(broyden)= 0.22647E+01 rms(prec ) = 0.27680E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.07632640 -Hartree energ DENC = -2870.72935347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10785715 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01884191 eigenvalues EBANDS = -742.44647789 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.24798790 eV energy without entropy = -101.26682982 energy(sigma->0) = -101.25426854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 714 total energy-change (2. order) : 0.8624049E+01 (-0.3078810E+01) number of electron 50.0000115 magnetization augmentation part 2.1278714 magnetization Broyden mixing: rms(total) = 0.11852E+01 rms(broyden)= 0.11848E+01 rms(prec ) = 0.13174E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1906 1.1906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.07632640 -Hartree energ DENC = -2972.35606016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.92116804 PAW double counting = 3152.88296812 -3091.26756299 entropy T*S EENTRO = 0.01951228 eigenvalues EBANDS = -637.53544185 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.62393897 eV energy without entropy = -92.64345124 energy(sigma->0) = -92.63044306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8598975E+00 (-0.1710652E+00) number of electron 50.0000114 magnetization augmentation part 2.0419851 magnetization Broyden mixing: rms(total) = 0.47984E+00 rms(broyden)= 0.47978E+00 rms(prec ) = 0.58373E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2796 1.1174 1.4418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.07632640 -Hartree energ DENC = -2998.68052286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.08950826 PAW double counting = 4859.99337762 -4798.50044590 entropy T*S EENTRO = 0.01685991 eigenvalues EBANDS = -612.39429604 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.76404143 eV energy without entropy = -91.78090133 energy(sigma->0) = -91.76966139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3768484E+00 (-0.5580907E-01) number of electron 50.0000114 magnetization augmentation part 2.0617245 magnetization Broyden mixing: rms(total) = 0.16114E+00 rms(broyden)= 0.16113E+00 rms(prec ) = 0.22008E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4711 2.1913 1.1110 1.1110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.07632640 -Hartree energ DENC = -3014.24005739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.38899084 PAW double counting = 5629.89866408 -5568.41499960 entropy T*S EENTRO = 0.01501849 eigenvalues EBANDS = -597.74628704 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.38719303 eV energy without entropy = -91.40221152 energy(sigma->0) = -91.39219919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8047640E-01 (-0.1299524E-01) number of electron 50.0000113 magnetization augmentation part 2.0637638 magnetization Broyden mixing: rms(total) = 0.42197E-01 rms(broyden)= 0.42176E-01 rms(prec ) = 0.85180E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5837 2.4460 1.0983 1.0983 1.6923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.07632640 -Hartree energ DENC = -3029.89895239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38378584 PAW double counting = 5928.77189179 -5867.34146405 entropy T*S EENTRO = 0.01485970 eigenvalues EBANDS = -582.94831511 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30671663 eV energy without entropy = -91.32157633 energy(sigma->0) = -91.31166986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) : 0.8596016E-02 (-0.4512761E-02) number of electron 50.0000113 magnetization augmentation part 2.0531206 magnetization Broyden mixing: rms(total) = 0.30240E-01 rms(broyden)= 0.30228E-01 rms(prec ) = 0.52990E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6453 2.4838 2.4838 0.9468 1.1560 1.1560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.07632640 -Hartree energ DENC = -3039.81931938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77691015 PAW double counting = 5944.88138888 -5883.46680894 entropy T*S EENTRO = 0.01521082 eigenvalues EBANDS = -573.39697974 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29812061 eV energy without entropy = -91.31333143 energy(sigma->0) = -91.30319089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.4470837E-02 (-0.1210389E-02) number of electron 50.0000113 magnetization augmentation part 2.0599120 magnetization Broyden mixing: rms(total) = 0.13669E-01 rms(broyden)= 0.13662E-01 rms(prec ) = 0.29286E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6640 2.7957 1.9561 1.9561 0.9519 1.1621 1.1621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.07632640 -Hartree energ DENC = -3041.07248069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68622783 PAW double counting = 5862.96424544 -5801.50412333 entropy T*S EENTRO = 0.01515083 eigenvalues EBANDS = -572.10308912 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30259145 eV energy without entropy = -91.31774228 energy(sigma->0) = -91.30764173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) :-0.3205785E-02 (-0.2969665E-03) number of electron 50.0000113 magnetization augmentation part 2.0606789 magnetization Broyden mixing: rms(total) = 0.11159E-01 rms(broyden)= 0.11158E-01 rms(prec ) = 0.19343E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7517 3.4835 2.5612 1.9511 0.9966 0.9966 1.1366 1.1366 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.07632640 -Hartree energ DENC = -3044.00793695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78353214 PAW double counting = 5880.68753502 -5819.22337914 entropy T*S EENTRO = 0.01506980 eigenvalues EBANDS = -569.27209570 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30579724 eV energy without entropy = -91.32086704 energy(sigma->0) = -91.31082050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.3337295E-02 (-0.1045613E-03) number of electron 50.0000113 magnetization augmentation part 2.0590258 magnetization Broyden mixing: rms(total) = 0.49450E-02 rms(broyden)= 0.49435E-02 rms(prec ) = 0.95574E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8310 4.2771 2.5408 2.1241 0.9359 1.2917 1.1074 1.1855 1.1855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.07632640 -Hartree energ DENC = -3045.43811128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79060640 PAW double counting = 5877.44730495 -5815.98260466 entropy T*S EENTRO = 0.01511365 eigenvalues EBANDS = -567.85292119 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30913453 eV energy without entropy = -91.32424818 energy(sigma->0) = -91.31417241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.3203901E-02 (-0.8937014E-04) number of electron 50.0000113 magnetization augmentation part 2.0574901 magnetization Broyden mixing: rms(total) = 0.42723E-02 rms(broyden)= 0.42690E-02 rms(prec ) = 0.65514E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8897 5.3171 2.6424 2.3526 1.4122 0.9087 1.1132 1.1132 1.0741 1.0741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.07632640 -Hartree energ DENC = -3046.27646662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80791377 PAW double counting = 5887.21780875 -5825.75637051 entropy T*S EENTRO = 0.01517433 eigenvalues EBANDS = -567.03187574 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31233843 eV energy without entropy = -91.32751276 energy(sigma->0) = -91.31739654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.1627155E-02 (-0.2166741E-04) number of electron 50.0000113 magnetization augmentation part 2.0570350 magnetization Broyden mixing: rms(total) = 0.42454E-02 rms(broyden)= 0.42449E-02 rms(prec ) = 0.56807E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9761 6.2237 2.8712 2.3836 1.9117 1.1792 1.1792 0.9351 0.9351 1.0711 1.0711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.07632640 -Hartree energ DENC = -3046.49225068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81316981 PAW double counting = 5889.67284538 -5828.21251403 entropy T*S EENTRO = 0.01513640 eigenvalues EBANDS = -566.82183006 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31396559 eV energy without entropy = -91.32910199 energy(sigma->0) = -91.31901106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.1288229E-02 (-0.4153032E-04) number of electron 50.0000113 magnetization augmentation part 2.0586362 magnetization Broyden mixing: rms(total) = 0.19516E-02 rms(broyden)= 0.19487E-02 rms(prec ) = 0.27698E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9992 6.8335 3.1705 2.5478 1.9770 1.2601 1.1540 1.1540 0.9451 0.9451 1.0022 1.0022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.07632640 -Hartree energ DENC = -3046.28745226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79526316 PAW double counting = 5881.01014819 -5819.54615843 entropy T*S EENTRO = 0.01510744 eigenvalues EBANDS = -567.01363951 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31525382 eV energy without entropy = -91.33036125 energy(sigma->0) = -91.32028963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.4283987E-03 (-0.7511158E-05) number of electron 50.0000113 magnetization augmentation part 2.0586763 magnetization Broyden mixing: rms(total) = 0.14209E-02 rms(broyden)= 0.14203E-02 rms(prec ) = 0.18230E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0226 6.9588 3.4992 2.6764 2.3478 1.6946 1.0607 1.0607 0.9123 0.9662 0.9662 1.0641 1.0641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.07632640 -Hartree energ DENC = -3046.30542247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79580020 PAW double counting = 5881.55576268 -5820.09240840 entropy T*S EENTRO = 0.01513068 eigenvalues EBANDS = -566.99602250 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31568222 eV energy without entropy = -91.33081290 energy(sigma->0) = -91.32072578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) :-0.2764823E-03 (-0.5248797E-05) number of electron 50.0000113 magnetization augmentation part 2.0584133 magnetization Broyden mixing: rms(total) = 0.10671E-02 rms(broyden)= 0.10667E-02 rms(prec ) = 0.12984E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0449 7.3257 4.2003 2.6939 2.4390 1.7959 1.1672 1.1672 0.9327 0.9327 1.0730 1.0730 0.9210 0.8619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.07632640 -Hartree energ DENC = -3046.28570134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79488011 PAW double counting = 5881.65051126 -5820.18753575 entropy T*S EENTRO = 0.01513489 eigenvalues EBANDS = -567.01472546 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31595870 eV energy without entropy = -91.33109358 energy(sigma->0) = -91.32100366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.4559313E-04 (-0.6627140E-06) number of electron 50.0000113 magnetization augmentation part 2.0582822 magnetization Broyden mixing: rms(total) = 0.51615E-03 rms(broyden)= 0.51601E-03 rms(prec ) = 0.66243E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0284 7.5943 4.3052 2.7282 2.4008 1.8301 1.0313 1.0313 1.1862 1.1862 0.9412 1.0194 1.0194 1.0619 1.0619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.07632640 -Hartree energ DENC = -3046.29160592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79554821 PAW double counting = 5882.54470954 -5821.08202739 entropy T*S EENTRO = 0.01512884 eigenvalues EBANDS = -567.00923517 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31600429 eV energy without entropy = -91.33113313 energy(sigma->0) = -91.32104724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 418 total energy-change (2. order) :-0.3255970E-04 (-0.1087712E-05) number of electron 50.0000113 magnetization augmentation part 2.0583235 magnetization Broyden mixing: rms(total) = 0.27847E-03 rms(broyden)= 0.27789E-03 rms(prec ) = 0.36782E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9822 7.7853 4.4684 2.6388 2.4712 1.8535 1.0054 1.0054 1.4080 1.1554 1.1554 1.0703 1.0703 0.8894 0.8894 0.8665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.07632640 -Hartree energ DENC = -3046.28580774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79545016 PAW double counting = 5882.72944293 -5821.26668803 entropy T*S EENTRO = 0.01512341 eigenvalues EBANDS = -567.01503518 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31603685 eV energy without entropy = -91.33116026 energy(sigma->0) = -91.32107799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.1236412E-04 (-0.2288882E-06) number of electron 50.0000113 magnetization augmentation part 2.0583090 magnetization Broyden mixing: rms(total) = 0.27047E-03 rms(broyden)= 0.27043E-03 rms(prec ) = 0.34899E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9903 7.9013 4.6667 2.7609 2.5341 1.8960 1.8960 1.0473 1.0473 1.1364 1.1364 0.9378 0.9378 1.0022 1.0022 0.9716 0.9716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.07632640 -Hartree energ DENC = -3046.28873898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79566945 PAW double counting = 5883.05427612 -5821.59164934 entropy T*S EENTRO = 0.01512427 eigenvalues EBANDS = -567.01220833 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31604921 eV energy without entropy = -91.33117349 energy(sigma->0) = -91.32109064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 398 total energy-change (2. order) :-0.9716604E-05 (-0.1353236E-06) number of electron 50.0000113 magnetization augmentation part 2.0583090 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.07632640 -Hartree energ DENC = -3046.28875581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79564560 PAW double counting = 5883.22111985 -5821.75855843 entropy T*S EENTRO = 0.01512576 eigenvalues EBANDS = -567.01211349 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31605893 eV energy without entropy = -91.33118469 energy(sigma->0) = -91.32110085 -------------------------------------------------------------------------------------------------------- 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 -79.7076 2 -79.7064 3 -79.7189 4 -79.7969 5 -93.1498 6 -93.1438 7 -93.1700 8 -93.1646 9 -39.7100 10 -39.6924 11 -39.6873 12 -39.6335 13 -39.6723 14 -39.6811 15 -40.3577 16 -39.6698 17 -39.6976 18 -40.3791 E-fermi : -5.7360 XC(G=0): -2.5935 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3361 2.00000 2 -23.8262 2.00000 3 -23.7885 2.00000 4 -23.2605 2.00000 5 -14.2847 2.00000 6 -13.1348 2.00000 7 -12.9746 2.00000 8 -11.0692 2.00000 9 -10.2943 2.00000 10 -9.6871 2.00000 11 -9.5095 2.00000 12 -9.2164 2.00000 13 -9.1439 2.00000 14 -8.9259 2.00000 15 -8.7699 2.00000 16 -8.4992 2.00000 17 -8.0955 2.00000 18 -7.6869 2.00000 19 -7.6705 2.00000 20 -7.1812 2.00000 21 -6.9636 2.00000 22 -6.8715 2.00000 23 -6.2243 2.00299 24 -6.1783 2.00761 25 -5.8985 1.98650 26 0.1770 0.00000 27 0.3776 0.00000 28 0.4800 0.00000 29 0.5720 0.00000 30 0.7769 0.00000 31 1.2939 0.00000 32 1.4134 0.00000 33 1.4972 0.00000 34 1.5580 0.00000 35 1.7445 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3366 2.00000 2 -23.8267 2.00000 3 -23.7890 2.00000 4 -23.2611 2.00000 5 -14.2849 2.00000 6 -13.1352 2.00000 7 -12.9748 2.00000 8 -11.0699 2.00000 9 -10.2926 2.00000 10 -9.6892 2.00000 11 -9.5095 2.00000 12 -9.2168 2.00000 13 -9.1452 2.00000 14 -8.9264 2.00000 15 -8.7701 2.00000 16 -8.4996 2.00000 17 -8.0963 2.00000 18 -7.6874 2.00000 19 -7.6718 2.00000 20 -7.1822 2.00000 21 -6.9645 2.00000 22 -6.8725 2.00000 23 -6.2239 2.00302 24 -6.1762 2.00792 25 -5.9053 2.00202 26 0.2782 0.00000 27 0.3577 0.00000 28 0.5568 0.00000 29 0.6605 0.00000 30 0.7536 0.00000 31 0.9728 0.00000 32 1.3562 0.00000 33 1.5241 0.00000 34 1.6441 0.00000 35 1.7023 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.325E+02 0.185E+03 0.638E+02 0.331E+02 -.201E+03 -.718E+02 -.784E+00 0.161E+02 0.813E+01 0.709E-04 -.136E-03 0.662E-04 -.133E+03 -.454E+02 0.161E+03 0.139E+03 0.471E+02 -.180E+03 -.554E+01 -.186E+01 0.185E+02 0.157E-03 0.233E-03 -.529E-03 0.771E+02 0.637E+02 -.196E+03 -.738E+02 -.699E+02 0.217E+03 -.334E+01 0.642E+01 -.209E+02 -.254E-04 -.122E-04 0.646E-03 0.895E+02 -.150E+03 0.144E+02 -.101E+03 0.159E+03 -.232E+02 0.121E+02 -.880E+01 0.847E+01 0.415E-04 0.181E-03 0.123E-03 0.116E+03 0.140E+03 -.854E+01 -.119E+03 -.142E+03 0.852E+01 0.294E+01 0.214E+01 -.677E-01 -.342E-03 0.156E-03 0.505E-03 -.166E+03 0.792E+02 0.376E+02 0.170E+03 -.806E+02 -.374E+02 -.325E+01 0.154E+01 -.248E+00 0.221E-03 0.601E-03 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2.20640 5.77238 0.174102 -0.043510 -0.084790 6.05924 3.04406 4.46458 0.092320 0.162441 -0.044503 3.00897 5.13218 6.74520 -0.171352 -0.195725 0.314117 5.08787 6.03303 4.53275 -0.083314 0.045401 -0.013770 3.28420 0.97454 6.59376 0.008525 -0.042296 0.047838 2.16623 2.25734 4.82204 -0.006944 0.009347 -0.042215 6.62390 2.36144 3.27420 0.016135 0.017515 0.003214 7.02019 3.08462 5.60591 -0.021188 -0.047511 -0.014483 1.55225 5.42591 6.62848 0.052083 -0.026753 0.015156 3.59241 5.69085 7.99852 -0.018816 -0.034661 -0.053774 3.30801 8.66845 4.31508 -0.130714 -0.025095 0.084324 4.69878 6.77876 3.31225 0.020144 -0.003990 0.005855 6.08538 6.78122 5.35214 0.008527 -0.053003 -0.015315 2.89868 8.17521 4.71531 0.064013 0.169477 -0.083171 ----------------------------------------------------------------------------------- total drift: -0.025465 0.005574 -0.010566 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3160589311 eV energy without entropy= -91.3311846912 energy(sigma->0) = -91.32110085 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.975 0.005 4.215 2 1.237 2.971 0.005 4.213 3 1.239 2.964 0.005 4.209 4 1.235 2.979 0.005 4.219 5 0.673 0.956 0.303 1.932 6 0.671 0.954 0.305 1.931 7 0.673 0.957 0.306 1.936 8 0.673 0.955 0.305 1.932 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 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.152 15 0.157 0.001 0.000 0.158 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.156 0.001 0.000 0.157 -------------------------------------------------- tot 9.16 15.72 1.24 26.12 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.744 User time (sec): 157.960 System time (sec): 0.784 Elapsed time (sec): 158.903 Maximum memory used (kb): 894564. Average memory used (kb): N/A Minor page faults: 140822 Major page faults: 0 Voluntary context switches: 2170