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 2024.09.29 22:59:34 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 0.472 0.215 0.487- 6 1.65 5 1.65 2 0.556 0.458 0.401- 8 1.64 6 1.64 3 0.332 0.355 0.674- 7 1.65 5 1.65 4 0.366 0.588 0.544- 7 1.64 8 1.65 5 0.334 0.221 0.578- 9 1.49 10 1.50 1 1.65 3 1.65 6 0.601 0.306 0.444- 11 1.48 12 1.49 2 1.64 1 1.65 7 0.298 0.516 0.674- 14 1.49 13 1.49 4 1.64 3 1.65 8 0.503 0.605 0.454- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.333 0.103 0.669- 5 1.49 10 0.216 0.224 0.486- 5 1.50 11 0.662 0.242 0.325- 6 1.48 12 0.698 0.319 0.557- 6 1.49 13 0.150 0.537 0.667- 7 1.49 14 0.354 0.574 0.800- 7 1.49 15 0.333 0.835 0.415- 18 0.76 16 0.478 0.682 0.330- 8 1.48 17 0.605 0.671 0.540- 8 1.49 18 0.320 0.819 0.488- 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) 0.471652060 0.214758710 0.487235660 0.555662270 0.458498850 0.401233240 0.332338580 0.355336810 0.674009040 0.365542320 0.588282090 0.543596580 0.333970990 0.220883690 0.577825830 0.601471270 0.306465980 0.443574770 0.297598730 0.516370540 0.674104240 0.503214590 0.604861130 0.453772130 0.333053930 0.103420880 0.668773240 0.216046540 0.223739020 0.485698430 0.662303180 0.241900030 0.324518720 0.697615800 0.319458660 0.557288440 0.149916360 0.537328260 0.666771540 0.353674360 0.574023720 0.799818030 0.333181060 0.834823980 0.414768950 0.477531070 0.682022530 0.330451100 0.605242570 0.671142340 0.539600090 0.320070440 0.819200730 0.488017960 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) 0.47165206 0.21475871 0.48723566 0.55566227 0.45849885 0.40123324 0.33233858 0.35533681 0.67400904 0.36554232 0.58828209 0.54359658 0.33397099 0.22088369 0.57782583 0.60147127 0.30646598 0.44357477 0.29759873 0.51637054 0.67410424 0.50321459 0.60486113 0.45377213 0.33305393 0.10342088 0.66877324 0.21604654 0.22373902 0.48569843 0.66230318 0.24190003 0.32451872 0.69761580 0.31945866 0.55728844 0.14991636 0.53732826 0.66677154 0.35367436 0.57402372 0.79981803 0.33318106 0.83482398 0.41476895 0.47753107 0.68202253 0.33045110 0.60524257 0.67114234 0.53960009 0.32007044 0.81920073 0.48801796 position of ions in cartesian coordinates (Angst): 4.71652060 2.14758710 4.87235660 5.55662270 4.58498850 4.01233240 3.32338580 3.55336810 6.74009040 3.65542320 5.88282090 5.43596580 3.33970990 2.20883690 5.77825830 6.01471270 3.06465980 4.43574770 2.97598730 5.16370540 6.74104240 5.03214590 6.04861130 4.53772130 3.33053930 1.03420880 6.68773240 2.16046540 2.23739020 4.85698430 6.62303180 2.41900030 3.24518720 6.97615800 3.19458660 5.57288440 1.49916360 5.37328260 6.66771540 3.53674360 5.74023720 7.99818030 3.33181060 8.34823980 4.14768950 4.77531070 6.82022530 3.30451100 6.05242570 6.71142340 5.39600090 3.20070440 8.19200730 4.88017960 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1343 Maximum index for augmentation-charges 4064 (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) : 0.3753876E+03 (-0.1427477E+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 = 1094.71234939 -Hartree energ DENC = -2886.78141666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.17108714 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00620901 eigenvalues EBANDS = -265.44542969 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 375.38761719 eV energy without entropy = 375.38140817 energy(sigma->0) = 375.38554751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3716241E+03 (-0.3579854E+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 = 1094.71234939 -Hartree energ DENC = -2886.78141666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.17108714 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00533487 eigenvalues EBANDS = -637.06865916 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.76351357 eV energy without entropy = 3.75817870 energy(sigma->0) = 3.76173528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1003196E+03 (-0.9998727E+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 = 1094.71234939 -Hartree energ DENC = -2886.78141666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.17108714 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01543446 eigenvalues EBANDS = -737.39838942 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.55611711 eV energy without entropy = -96.57155156 energy(sigma->0) = -96.56126193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4461671E+01 (-0.4451495E+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 = 1094.71234939 -Hartree energ DENC = -2886.78141666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.17108714 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02105920 eigenvalues EBANDS = -741.86568511 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.01778805 eV energy without entropy = -101.03884725 energy(sigma->0) = -101.02480778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8840440E-01 (-0.8836792E-01) number of electron 49.9999894 magnetization augmentation part 2.6929306 magnetization Broyden mixing: rms(total) = 0.22587E+01 rms(broyden)= 0.22578E+01 rms(prec ) = 0.27607E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.71234939 -Hartree energ DENC = -2886.78141666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.17108714 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02063640 eigenvalues EBANDS = -741.95366671 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.10619245 eV energy without entropy = -101.12682885 energy(sigma->0) = -101.11307125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8572207E+01 (-0.3078162E+01) number of electron 49.9999910 magnetization augmentation part 2.1239086 magnetization Broyden mixing: rms(total) = 0.11829E+01 rms(broyden)= 0.11826E+01 rms(prec ) = 0.13149E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1878 1.1878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.71234939 -Hartree energ DENC = -2988.23938711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.94724876 PAW double counting = 3145.33054892 -3083.70634615 entropy T*S EENTRO = 0.01877610 eigenvalues EBANDS = -637.23232642 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.53398531 eV energy without entropy = -92.55276141 energy(sigma->0) = -92.54024401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8518545E+00 (-0.1669799E+00) number of electron 49.9999911 magnetization augmentation part 2.0385392 magnetization Broyden mixing: rms(total) = 0.48008E+00 rms(broyden)= 0.48001E+00 rms(prec ) = 0.58459E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2767 1.1134 1.4399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.71234939 -Hartree energ DENC = -3014.43277546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.08604780 PAW double counting = 4840.00894595 -4778.50224709 entropy T*S EENTRO = 0.01647608 eigenvalues EBANDS = -612.20607870 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.68213083 eV energy without entropy = -91.69860691 energy(sigma->0) = -91.68762286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3773304E+00 (-0.5571971E-01) number of electron 49.9999911 magnetization augmentation part 2.0583589 magnetization Broyden mixing: rms(total) = 0.16202E+00 rms(broyden)= 0.16200E+00 rms(prec ) = 0.22194E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4694 2.1890 1.1096 1.1096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.71234939 -Hartree energ DENC = -3030.16600033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.37946482 PAW double counting = 5603.26590782 -5541.76644812 entropy T*S EENTRO = 0.01501564 eigenvalues EBANDS = -597.38024085 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30480043 eV energy without entropy = -91.31981607 energy(sigma->0) = -91.30980565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8341882E-01 (-0.1274638E-01) number of electron 49.9999911 magnetization augmentation part 2.0600256 magnetization Broyden mixing: rms(total) = 0.42369E-01 rms(broyden)= 0.42346E-01 rms(prec ) = 0.86401E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5944 2.4775 1.0941 1.0941 1.7118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.71234939 -Hartree energ DENC = -3046.03176832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37505892 PAW double counting = 5900.67709943 -5839.23119917 entropy T*S EENTRO = 0.01493401 eigenvalues EBANDS = -582.37300708 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22138162 eV energy without entropy = -91.23631563 energy(sigma->0) = -91.22635962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9486629E-02 (-0.4757427E-02) number of electron 49.9999911 magnetization augmentation part 2.0492781 magnetization Broyden mixing: rms(total) = 0.30975E-01 rms(broyden)= 0.30962E-01 rms(prec ) = 0.53818E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6544 2.5071 2.5071 0.9483 1.1547 1.1547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.71234939 -Hartree energ DENC = -3056.38606908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78205730 PAW double counting = 5916.57469017 -5855.14371627 entropy T*S EENTRO = 0.01521819 eigenvalues EBANDS = -572.40157590 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21189499 eV energy without entropy = -91.22711318 energy(sigma->0) = -91.21696772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4993948E-02 (-0.1475241E-02) number of electron 49.9999911 magnetization augmentation part 2.0573805 magnetization Broyden mixing: rms(total) = 0.16536E-01 rms(broyden)= 0.16527E-01 rms(prec ) = 0.31026E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6886 2.8501 2.0308 2.0308 0.9374 1.1413 1.1413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.71234939 -Hartree energ DENC = -3057.44431121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66534368 PAW double counting = 5822.13175604 -5760.65059482 entropy T*S EENTRO = 0.01514751 eigenvalues EBANDS = -571.28173071 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21688894 eV energy without entropy = -91.23203645 energy(sigma->0) = -91.22193811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 641 total energy-change (2. order) :-0.2850960E-02 (-0.3282125E-03) number of electron 49.9999911 magnetization augmentation part 2.0580278 magnetization Broyden mixing: rms(total) = 0.13321E-01 rms(broyden)= 0.13320E-01 rms(prec ) = 0.20980E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8047 3.7096 2.6224 1.9603 0.9645 1.0734 1.1515 1.1515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.71234939 -Hartree energ DENC = -3060.46743807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76851937 PAW double counting = 5845.98791752 -5784.50375205 entropy T*S EENTRO = 0.01509553 eigenvalues EBANDS = -568.36758278 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21973989 eV energy without entropy = -91.23483543 energy(sigma->0) = -91.22477174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.3970850E-02 (-0.2493271E-03) number of electron 49.9999911 magnetization augmentation part 2.0538833 magnetization Broyden mixing: rms(total) = 0.52007E-02 rms(broyden)= 0.51938E-02 rms(prec ) = 0.92442E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8475 4.4342 2.5556 2.1778 1.3714 0.9797 0.9797 1.1409 1.1409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.71234939 -Hartree energ DENC = -3062.19064320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79494802 PAW double counting = 5852.37518382 -5790.89603569 entropy T*S EENTRO = 0.01514394 eigenvalues EBANDS = -566.66980824 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22371075 eV energy without entropy = -91.23885469 energy(sigma->0) = -91.22875873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.2866954E-02 (-0.4867977E-04) number of electron 49.9999911 magnetization augmentation part 2.0538404 magnetization Broyden mixing: rms(total) = 0.40876E-02 rms(broyden)= 0.40866E-02 rms(prec ) = 0.61989E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9878 5.7917 2.7350 2.4487 1.6531 0.9164 1.0808 1.0808 1.0917 1.0917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.71234939 -Hartree energ DENC = -3062.75556153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80325445 PAW double counting = 5858.25327776 -5796.77423160 entropy T*S EENTRO = 0.01515759 eigenvalues EBANDS = -566.11597497 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22657770 eV energy without entropy = -91.24173529 energy(sigma->0) = -91.23163023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.2179304E-02 (-0.1900107E-04) number of electron 49.9999911 magnetization augmentation part 2.0538120 magnetization Broyden mixing: rms(total) = 0.32919E-02 rms(broyden)= 0.32918E-02 rms(prec ) = 0.44594E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0149 6.3880 2.8040 2.4056 2.0360 1.1744 1.1744 0.9612 0.9612 1.1221 1.1221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.71234939 -Hartree energ DENC = -3062.97115543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80491511 PAW double counting = 5857.95952291 -5796.48188172 entropy T*S EENTRO = 0.01514621 eigenvalues EBANDS = -565.90280467 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22875700 eV energy without entropy = -91.24390321 energy(sigma->0) = -91.23380574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1061730E-02 (-0.3617502E-04) number of electron 49.9999911 magnetization augmentation part 2.0554090 magnetization Broyden mixing: rms(total) = 0.25349E-02 rms(broyden)= 0.25327E-02 rms(prec ) = 0.32688E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0145 6.8255 3.1600 2.5431 1.9887 1.1546 1.1546 1.1698 0.9306 0.9306 1.1510 1.1510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.71234939 -Hartree energ DENC = -3062.71353610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78636136 PAW double counting = 5848.55691497 -5787.07565735 entropy T*S EENTRO = 0.01512139 eigenvalues EBANDS = -566.14652359 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22981873 eV energy without entropy = -91.24494012 energy(sigma->0) = -91.23485920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.2646974E-03 (-0.4861866E-05) number of electron 49.9999911 magnetization augmentation part 2.0550712 magnetization Broyden mixing: rms(total) = 0.13115E-02 rms(broyden)= 0.13112E-02 rms(prec ) = 0.16987E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0903 7.2947 3.8215 2.6847 2.2213 1.7848 1.2074 1.2074 1.1178 1.1178 0.9087 0.9087 0.8093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.71234939 -Hartree energ DENC = -3062.77352134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78977029 PAW double counting = 5851.30435977 -5789.82434546 entropy T*S EENTRO = 0.01513879 eigenvalues EBANDS = -566.08898606 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23008343 eV energy without entropy = -91.24522222 energy(sigma->0) = -91.23512969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 559 total energy-change (2. order) :-0.2468653E-03 (-0.5444802E-05) number of electron 49.9999911 magnetization augmentation part 2.0547375 magnetization Broyden mixing: rms(total) = 0.86079E-03 rms(broyden)= 0.86023E-03 rms(prec ) = 0.10824E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0254 7.3962 4.1203 2.6220 2.4193 1.8223 1.1293 1.1293 1.0455 1.0455 0.9129 0.9129 0.8874 0.8874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.71234939 -Hartree energ DENC = -3062.75877302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78969811 PAW double counting = 5852.02437834 -5790.54460859 entropy T*S EENTRO = 0.01514159 eigenvalues EBANDS = -566.10366733 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23033030 eV energy without entropy = -91.24547189 energy(sigma->0) = -91.23537749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.3330469E-04 (-0.5982514E-06) number of electron 49.9999911 magnetization augmentation part 2.0547126 magnetization Broyden mixing: rms(total) = 0.40515E-03 rms(broyden)= 0.40496E-03 rms(prec ) = 0.51473E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0106 7.5638 4.1775 2.6471 2.4112 1.8387 1.1206 1.1206 1.1428 1.1428 1.0850 1.0850 0.9320 0.9403 0.9403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.71234939 -Hartree energ DENC = -3062.74077744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78882762 PAW double counting = 5851.85984498 -5790.37998028 entropy T*S EENTRO = 0.01513326 eigenvalues EBANDS = -566.12091233 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23036360 eV energy without entropy = -91.24549686 energy(sigma->0) = -91.23540802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 398 total energy-change (2. order) :-0.3623888E-04 (-0.1283658E-05) number of electron 49.9999911 magnetization augmentation part 2.0547376 magnetization Broyden mixing: rms(total) = 0.50723E-03 rms(broyden)= 0.50686E-03 rms(prec ) = 0.64613E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0180 7.7759 4.5761 2.6580 2.6580 1.8179 1.8179 0.9503 0.9503 1.1158 1.1158 1.0923 1.0923 0.9297 0.9297 0.7900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.71234939 -Hartree energ DENC = -3062.73783378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78879560 PAW double counting = 5852.08088314 -5790.60101075 entropy T*S EENTRO = 0.01513035 eigenvalues EBANDS = -566.12386498 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23039984 eV energy without entropy = -91.24553019 energy(sigma->0) = -91.23544329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.1894483E-04 (-0.2670651E-06) number of electron 49.9999911 magnetization augmentation part 2.0547312 magnetization Broyden mixing: rms(total) = 0.41712E-03 rms(broyden)= 0.41711E-03 rms(prec ) = 0.52819E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0124 7.9254 4.8282 2.8599 2.5328 2.0975 2.0016 0.9855 0.9855 1.1277 1.1277 1.0621 1.0621 0.9388 0.9388 0.8623 0.8623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.71234939 -Hartree energ DENC = -3062.74179594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78903716 PAW double counting = 5852.56786224 -5791.08811632 entropy T*S EENTRO = 0.01513241 eigenvalues EBANDS = -566.12003893 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23041878 eV energy without entropy = -91.24555119 energy(sigma->0) = -91.23546292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.5378779E-05 (-0.2317623E-06) number of electron 49.9999911 magnetization augmentation part 2.0547312 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.71234939 -Hartree energ DENC = -3062.75016821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78953314 PAW double counting = 5852.94112733 -5791.46151643 entropy T*S EENTRO = 0.01513496 eigenvalues EBANDS = -566.11203554 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23042416 eV energy without entropy = -91.24555912 energy(sigma->0) = -91.23546915 -------------------------------------------------------------------------------------------------------- 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 -79.6861 2 -79.6980 3 -79.7099 4 -79.7388 5 -93.1768 6 -93.1352 7 -93.1604 8 -93.1516 9 -39.6933 10 -39.6906 11 -39.6926 12 -39.6355 13 -39.6778 14 -39.6640 15 -40.2951 16 -39.7160 17 -39.6946 18 -40.3205 E-fermi : -5.7453 XC(G=0): -2.5844 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3180 2.00000 2 -23.7979 2.00000 3 -23.7728 2.00000 4 -23.2359 2.00000 5 -14.2425 2.00000 6 -13.0277 2.00000 7 -13.0038 2.00000 8 -11.0192 2.00000 9 -10.3491 2.00000 10 -9.7662 2.00000 11 -9.5392 2.00000 12 -9.2322 2.00000 13 -9.1421 2.00000 14 -8.8925 2.00000 15 -8.6623 2.00000 16 -8.4637 2.00000 17 -8.0623 2.00000 18 -7.7033 2.00000 19 -7.5981 2.00000 20 -7.1389 2.00000 21 -6.9432 2.00000 22 -6.7981 2.00000 23 -6.2412 2.00254 24 -6.1828 2.00832 25 -5.9082 1.98724 26 0.1823 0.00000 27 0.4119 0.00000 28 0.4468 0.00000 29 0.6006 0.00000 30 0.7786 0.00000 31 1.2865 0.00000 32 1.3886 0.00000 33 1.4863 0.00000 34 1.5274 0.00000 35 1.7648 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3184 2.00000 2 -23.7983 2.00000 3 -23.7734 2.00000 4 -23.2364 2.00000 5 -14.2427 2.00000 6 -13.0281 2.00000 7 -13.0042 2.00000 8 -11.0198 2.00000 9 -10.3477 2.00000 10 -9.7676 2.00000 11 -9.5396 2.00000 12 -9.2329 2.00000 13 -9.1432 2.00000 14 -8.8926 2.00000 15 -8.6624 2.00000 16 -8.4644 2.00000 17 -8.0626 2.00000 18 -7.7042 2.00000 19 -7.5991 2.00000 20 -7.1402 2.00000 21 -6.9443 2.00000 22 -6.7993 2.00000 23 -6.2385 2.00269 24 -6.1820 2.00845 25 -5.9151 2.00317 26 0.3154 0.00000 27 0.3577 0.00000 28 0.5628 0.00000 29 0.6616 0.00000 30 0.7499 0.00000 31 0.9325 0.00000 32 1.3565 0.00000 33 1.4089 0.00000 34 1.6901 0.00000 35 1.7228 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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--------------------------------------------------- free energy TOTEN = -91.2304241637 eV energy without entropy= -91.2455591232 energy(sigma->0) = -91.23546915 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.238 2.967 0.005 4.209 2 1.237 2.974 0.005 4.216 3 1.237 2.966 0.005 4.209 4 1.236 2.975 0.005 4.216 5 0.672 0.949 0.298 1.920 6 0.672 0.955 0.303 1.930 7 0.672 0.956 0.306 1.935 8 0.674 0.956 0.304 1.933 9 0.152 0.001 0.000 0.153 10 0.151 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.151 0.001 0.000 0.152 14 0.152 0.001 0.000 0.152 15 0.156 0.001 0.000 0.157 16 0.153 0.001 0.000 0.154 17 0.152 0.001 0.000 0.153 18 0.155 0.001 0.000 0.157 -------------------------------------------------- tot 9.16 15.71 1.23 26.10 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.097 User time (sec): 157.249 System time (sec): 0.848 Elapsed time (sec): 158.253 Maximum memory used (kb): 891932. Average memory used (kb): N/A Minor page faults: 160595 Major page faults: 0 Voluntary context switches: 2616