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 09:31:34 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 0.455 0.268 0.487- 5 1.64 6 1.64 2 0.536 0.494 0.366- 6 1.64 8 1.65 3 0.312 0.358 0.698- 5 1.64 7 1.66 4 0.253 0.611 0.609- 18 0.98 7 1.65 5 0.325 0.241 0.583- 9 1.49 10 1.50 1 1.64 3 1.64 6 0.584 0.350 0.428- 11 1.49 12 1.49 2 1.64 1 1.64 7 0.240 0.503 0.734- 13 1.49 14 1.49 4 1.65 3 1.66 8 0.565 0.656 0.357- 15 1.48 16 1.49 17 1.50 2 1.65 9 0.347 0.111 0.652- 5 1.49 10 0.204 0.238 0.496- 5 1.50 11 0.643 0.268 0.318- 6 1.49 12 0.682 0.374 0.538- 6 1.49 13 0.094 0.484 0.754- 7 1.49 14 0.311 0.553 0.855- 7 1.49 15 0.439 0.721 0.314- 8 1.48 16 0.674 0.685 0.258- 8 1.49 17 0.604 0.708 0.491- 8 1.50 18 0.342 0.650 0.594- 4 0.98 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) 0.454981150 0.268104160 0.486738950 0.536057240 0.494115230 0.365582490 0.311651030 0.357500680 0.697672800 0.253138120 0.611280270 0.609370530 0.325370580 0.241090280 0.583009820 0.584133050 0.350133060 0.427562720 0.240356790 0.503092780 0.733665680 0.565427370 0.655899000 0.356500260 0.347442430 0.110519810 0.651870380 0.203567700 0.237864470 0.496199860 0.642624870 0.268120420 0.318224010 0.681878560 0.374092770 0.537996880 0.094137470 0.483708950 0.753949670 0.310883980 0.553353780 0.855010610 0.438739530 0.720778800 0.314352380 0.673851270 0.684901850 0.258308270 0.604266990 0.708041040 0.491388230 0.341578300 0.649920870 0.593654180 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) 0.45498115 0.26810416 0.48673895 0.53605724 0.49411523 0.36558249 0.31165103 0.35750068 0.69767280 0.25313812 0.61128027 0.60937053 0.32537058 0.24109028 0.58300982 0.58413305 0.35013306 0.42756272 0.24035679 0.50309278 0.73366568 0.56542737 0.65589900 0.35650026 0.34744243 0.11051981 0.65187038 0.20356770 0.23786447 0.49619986 0.64262487 0.26812042 0.31822401 0.68187856 0.37409277 0.53799688 0.09413747 0.48370895 0.75394967 0.31088398 0.55335378 0.85501061 0.43873953 0.72077880 0.31435238 0.67385127 0.68490185 0.25830827 0.60426699 0.70804104 0.49138823 0.34157830 0.64992087 0.59365418 position of ions in cartesian coordinates (Angst): 4.54981150 2.68104160 4.86738950 5.36057240 4.94115230 3.65582490 3.11651030 3.57500680 6.97672800 2.53138120 6.11280270 6.09370530 3.25370580 2.41090280 5.83009820 5.84133050 3.50133060 4.27562720 2.40356790 5.03092780 7.33665680 5.65427370 6.55899000 3.56500260 3.47442430 1.10519810 6.51870380 2.03567700 2.37864470 4.96199860 6.42624870 2.68120420 3.18224010 6.81878560 3.74092770 5.37996880 0.94137470 4.83708950 7.53949670 3.10883980 5.53353780 8.55010610 4.38739530 7.20778800 3.14352380 6.73851270 6.84901850 2.58308270 6.04266990 7.08041040 4.91388230 3.41578300 6.49920870 5.93654180 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1348 Maximum index for augmentation-charges 4067 (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) : 0.3651925E+03 (-0.1429239E+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 = 825.24421603 -Hartree energ DENC = -2620.84088495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75797467 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00985266 eigenvalues EBANDS = -271.68380450 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.19246657 eV energy without entropy = 365.20231923 energy(sigma->0) = 365.19575079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.3628223E+03 (-0.3505681E+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 = 825.24421603 -Hartree energ DENC = -2620.84088495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75797467 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00285749 eigenvalues EBANDS = -634.51884660 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.37013462 eV energy without entropy = 2.36727713 energy(sigma->0) = 2.36918212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.9788305E+02 (-0.9754051E+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 = 825.24421603 -Hartree energ DENC = -2620.84088495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75797467 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02108908 eigenvalues EBANDS = -732.42012482 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.51291200 eV energy without entropy = -95.53400109 energy(sigma->0) = -95.51994170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4689433E+01 (-0.4678296E+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 = 825.24421603 -Hartree energ DENC = -2620.84088495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75797467 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02716518 eigenvalues EBANDS = -737.11563387 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.20234496 eV energy without entropy = -100.22951014 energy(sigma->0) = -100.21140002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.9341719E-01 (-0.9338270E-01) number of electron 49.9999957 magnetization augmentation part 2.6675647 magnetization Broyden mixing: rms(total) = 0.22160E+01 rms(broyden)= 0.22150E+01 rms(prec ) = 0.27276E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.24421603 -Hartree energ DENC = -2620.84088495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75797467 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02681984 eigenvalues EBANDS = -737.20870571 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.29576215 eV energy without entropy = -100.32258198 energy(sigma->0) = -100.30470209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8634438E+01 (-0.3094213E+01) number of electron 49.9999965 magnetization augmentation part 2.1035957 magnetization Broyden mixing: rms(total) = 0.11676E+01 rms(broyden)= 0.11673E+01 rms(prec ) = 0.13003E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1637 1.1637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.24421603 -Hartree energ DENC = -2723.82383069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.52881095 PAW double counting = 3097.71989975 -3036.12472331 entropy T*S EENTRO = 0.02370993 eigenvalues EBANDS = -630.86455844 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.66132459 eV energy without entropy = -91.68503452 energy(sigma->0) = -91.66922790 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8147159E+00 (-0.1799129E+00) number of electron 49.9999965 magnetization augmentation part 2.0169638 magnetization Broyden mixing: rms(total) = 0.48422E+00 rms(broyden)= 0.48415E+00 rms(prec ) = 0.59003E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2578 1.1408 1.3747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.24421603 -Hartree energ DENC = -2749.75922864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.60804564 PAW double counting = 4711.70346725 -4650.21101536 entropy T*S EENTRO = 0.02037522 eigenvalues EBANDS = -606.08762006 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.84660873 eV energy without entropy = -90.86698395 energy(sigma->0) = -90.85340047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3783281E+00 (-0.5545616E-01) number of electron 49.9999965 magnetization augmentation part 2.0402989 magnetization Broyden mixing: rms(total) = 0.16916E+00 rms(broyden)= 0.16914E+00 rms(prec ) = 0.22884E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4664 2.2005 1.0993 1.0993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.24421603 -Hartree energ DENC = -2764.52310194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.84206332 PAW double counting = 5416.07275474 -5354.57853061 entropy T*S EENTRO = 0.01915159 eigenvalues EBANDS = -592.17998497 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.46828064 eV energy without entropy = -90.48743223 energy(sigma->0) = -90.47466451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8352432E-01 (-0.1338708E-01) number of electron 49.9999965 magnetization augmentation part 2.0434364 magnetization Broyden mixing: rms(total) = 0.42711E-01 rms(broyden)= 0.42688E-01 rms(prec ) = 0.83463E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5395 2.4070 1.1038 1.1038 1.5433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.24421603 -Hartree energ DENC = -2780.40869271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.87862793 PAW double counting = 5723.69271664 -5662.25336388 entropy T*S EENTRO = 0.01838957 eigenvalues EBANDS = -577.19180110 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38475632 eV energy without entropy = -90.40314589 energy(sigma->0) = -90.39088618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.4118300E-02 (-0.4839310E-02) number of electron 49.9999966 magnetization augmentation part 2.0326501 magnetization Broyden mixing: rms(total) = 0.32573E-01 rms(broyden)= 0.32559E-01 rms(prec ) = 0.53607E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5351 2.2615 2.2615 0.9149 1.1189 1.1189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.24421603 -Hartree energ DENC = -2789.14954374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.25646481 PAW double counting = 5762.80288509 -5701.37775597 entropy T*S EENTRO = 0.01774846 eigenvalues EBANDS = -568.80980390 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38063802 eV energy without entropy = -90.39838648 energy(sigma->0) = -90.38655418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.3650939E-02 (-0.7422717E-03) number of electron 49.9999966 magnetization augmentation part 2.0354974 magnetization Broyden mixing: rms(total) = 0.12459E-01 rms(broyden)= 0.12457E-01 rms(prec ) = 0.31065E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5469 2.6571 1.9787 1.0209 1.1731 1.2259 1.2259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.24421603 -Hartree energ DENC = -2789.57148990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18267620 PAW double counting = 5707.83952916 -5646.38103375 entropy T*S EENTRO = 0.01743908 eigenvalues EBANDS = -568.35077697 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38428896 eV energy without entropy = -90.40172804 energy(sigma->0) = -90.39010199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.3389191E-02 (-0.7463711E-03) number of electron 49.9999965 magnetization augmentation part 2.0399989 magnetization Broyden mixing: rms(total) = 0.14121E-01 rms(broyden)= 0.14111E-01 rms(prec ) = 0.24058E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5085 2.6172 2.6172 0.9699 1.1342 1.1342 1.0434 1.0434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.24421603 -Hartree energ DENC = -2791.93135137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.25267771 PAW double counting = 5706.45987892 -5644.98804844 entropy T*S EENTRO = 0.01701389 eigenvalues EBANDS = -566.07721609 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38767815 eV energy without entropy = -90.40469204 energy(sigma->0) = -90.39334945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) :-0.2246768E-02 (-0.2130357E-03) number of electron 49.9999966 magnetization augmentation part 2.0376832 magnetization Broyden mixing: rms(total) = 0.78872E-02 rms(broyden)= 0.78847E-02 rms(prec ) = 0.14931E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6066 3.1195 2.5496 1.9413 0.9338 1.0868 1.0868 1.0676 1.0676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.24421603 -Hartree energ DENC = -2792.87668722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.25012030 PAW double counting = 5692.11711670 -5630.64505552 entropy T*S EENTRO = 0.01696403 eigenvalues EBANDS = -565.13175045 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38992492 eV energy without entropy = -90.40688895 energy(sigma->0) = -90.39557960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.3070807E-02 (-0.1419989E-03) number of electron 49.9999966 magnetization augmentation part 2.0362475 magnetization Broyden mixing: rms(total) = 0.71561E-02 rms(broyden)= 0.71531E-02 rms(prec ) = 0.10476E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6930 4.2761 2.4199 2.4199 1.1474 1.1474 1.0843 0.8918 0.9250 0.9250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.24421603 -Hartree energ DENC = -2794.30738341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28786341 PAW double counting = 5702.09133285 -5640.61951414 entropy T*S EENTRO = 0.01678922 eigenvalues EBANDS = -563.74145088 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39299573 eV energy without entropy = -90.40978495 energy(sigma->0) = -90.39859213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1673589E-02 (-0.3182477E-04) number of electron 49.9999966 magnetization augmentation part 2.0353640 magnetization Broyden mixing: rms(total) = 0.60506E-02 rms(broyden)= 0.60499E-02 rms(prec ) = 0.84054E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7280 4.9096 2.5401 2.4715 1.0345 1.0345 1.3218 1.0936 1.0936 0.8902 0.8902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.24421603 -Hartree energ DENC = -2794.84536123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30170815 PAW double counting = 5705.16376402 -5643.69400909 entropy T*S EENTRO = 0.01669858 eigenvalues EBANDS = -563.21683696 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39466932 eV energy without entropy = -90.41136790 energy(sigma->0) = -90.40023551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1300522E-02 (-0.9812670E-04) number of electron 49.9999965 magnetization augmentation part 2.0375302 magnetization Broyden mixing: rms(total) = 0.30365E-02 rms(broyden)= 0.30300E-02 rms(prec ) = 0.44309E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8376 6.0089 2.8539 2.5477 1.7870 1.0109 1.0109 1.0989 1.0989 0.9562 0.9562 0.8840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.24421603 -Hartree energ DENC = -2794.75404467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28605966 PAW double counting = 5698.97863016 -5637.50436767 entropy T*S EENTRO = 0.01668437 eigenvalues EBANDS = -563.29829892 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39596984 eV energy without entropy = -90.41265420 energy(sigma->0) = -90.40153129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.7514124E-03 (-0.1315292E-04) number of electron 49.9999965 magnetization augmentation part 2.0376495 magnetization Broyden mixing: rms(total) = 0.34415E-02 rms(broyden)= 0.34413E-02 rms(prec ) = 0.42924E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8343 6.3386 3.0159 2.4005 2.1366 1.0108 1.0108 1.1464 1.1464 0.9585 0.9585 0.9471 0.9415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.24421603 -Hartree energ DENC = -2794.77964067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28274198 PAW double counting = 5699.10563204 -5637.63149341 entropy T*S EENTRO = 0.01670093 eigenvalues EBANDS = -563.27002934 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39672125 eV energy without entropy = -90.41342219 energy(sigma->0) = -90.40228823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3325411E-03 (-0.6175973E-05) number of electron 49.9999965 magnetization augmentation part 2.0377093 magnetization Broyden mixing: rms(total) = 0.21769E-02 rms(broyden)= 0.21767E-02 rms(prec ) = 0.27756E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9235 6.7910 3.6175 2.5806 2.2594 1.7416 1.0509 1.0509 1.0973 1.0973 0.9737 0.9737 0.8858 0.8858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.24421603 -Hartree energ DENC = -2794.71690595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27792638 PAW double counting = 5700.25441394 -5638.77936911 entropy T*S EENTRO = 0.01668959 eigenvalues EBANDS = -563.32917587 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39705379 eV energy without entropy = -90.41374338 energy(sigma->0) = -90.40261699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.1611514E-03 (-0.1166338E-04) number of electron 49.9999966 magnetization augmentation part 2.0368536 magnetization Broyden mixing: rms(total) = 0.99657E-03 rms(broyden)= 0.99411E-03 rms(prec ) = 0.12504E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9126 7.2531 3.9005 2.6268 2.2701 1.6879 1.0479 1.0479 1.0520 1.0520 1.0936 1.0936 0.9761 0.8685 0.8068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.24421603 -Hartree energ DENC = -2794.79722338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28339724 PAW double counting = 5704.12929360 -5642.65572660 entropy T*S EENTRO = 0.01669206 eigenvalues EBANDS = -563.25301510 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39721494 eV energy without entropy = -90.41390700 energy(sigma->0) = -90.40277896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.3289706E-04 (-0.8726263E-06) number of electron 49.9999966 magnetization augmentation part 2.0368624 magnetization Broyden mixing: rms(total) = 0.86715E-03 rms(broyden)= 0.86708E-03 rms(prec ) = 0.10539E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8989 7.3461 3.8723 2.5306 2.5306 1.8141 1.0864 1.0864 1.0997 1.0997 1.1587 1.1587 1.1047 0.9508 0.8222 0.8222 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.24421603 -Hartree energ DENC = -2794.78370633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28277705 PAW double counting = 5703.39582171 -5641.92222286 entropy T*S EENTRO = 0.01670117 eigenvalues EBANDS = -563.26598580 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39724784 eV energy without entropy = -90.41394901 energy(sigma->0) = -90.40281490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) :-0.3747590E-04 (-0.9398184E-06) number of electron 49.9999966 magnetization augmentation part 2.0369104 magnetization Broyden mixing: rms(total) = 0.42893E-03 rms(broyden)= 0.42872E-03 rms(prec ) = 0.53609E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9374 7.5809 4.2253 2.7657 2.7657 1.9474 1.4191 1.0982 1.0982 1.1407 1.1407 1.1473 1.1473 0.9285 0.8872 0.8872 0.8182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.24421603 -Hartree energ DENC = -2794.77155954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28241951 PAW double counting = 5702.16747339 -5640.69389426 entropy T*S EENTRO = 0.01670558 eigenvalues EBANDS = -563.27779722 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39728532 eV energy without entropy = -90.41399090 energy(sigma->0) = -90.40285384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.9298994E-05 (-0.4594988E-06) number of electron 49.9999966 magnetization augmentation part 2.0369104 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.24421603 -Hartree energ DENC = -2794.76403337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28204370 PAW double counting = 5701.84969185 -5640.37597484 entropy T*S EENTRO = 0.01669528 eigenvalues EBANDS = -563.28508446 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39729461 eV energy without entropy = -90.41398989 energy(sigma->0) = -90.40285971 -------------------------------------------------------------------------------------------------------- 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 -79.6570 2 -79.7437 3 -79.5973 4 -79.6726 5 -93.0626 6 -93.1409 7 -93.0070 8 -92.8723 9 -39.5684 10 -39.5585 11 -39.6520 12 -39.6522 13 -39.6665 14 -39.6209 15 -39.8282 16 -39.8635 17 -39.8750 18 -43.9241 E-fermi : -5.7868 XC(G=0): -2.6814 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1994 2.00000 2 -24.0184 2.00000 3 -23.6724 2.00000 4 -23.3021 2.00000 5 -14.1036 2.00000 6 -13.3372 2.00000 7 -12.6085 2.00000 8 -11.5997 2.00000 9 -10.5650 2.00000 10 -9.6965 2.00000 11 -9.4567 2.00000 12 -9.2684 2.00000 13 -9.0102 2.00000 14 -8.6631 2.00000 15 -8.4408 2.00000 16 -8.2180 2.00000 17 -7.9616 2.00000 18 -7.6795 2.00000 19 -7.1589 2.00000 20 -6.8292 2.00000 21 -6.7655 2.00000 22 -6.5676 2.00000 23 -6.3771 2.00024 24 -6.1834 2.01687 25 -5.9468 1.98013 26 -0.1621 0.00000 27 0.0880 0.00000 28 0.5002 0.00000 29 0.6044 0.00000 30 0.6932 0.00000 31 1.0910 0.00000 32 1.3944 0.00000 33 1.4750 0.00000 34 1.5582 0.00000 35 1.7106 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1999 2.00000 2 -24.0189 2.00000 3 -23.6729 2.00000 4 -23.3027 2.00000 5 -14.1039 2.00000 6 -13.3376 2.00000 7 -12.6091 2.00000 8 -11.6000 2.00000 9 -10.5647 2.00000 10 -9.6960 2.00000 11 -9.4597 2.00000 12 -9.2686 2.00000 13 -9.0098 2.00000 14 -8.6636 2.00000 15 -8.4411 2.00000 16 -8.2173 2.00000 17 -7.9624 2.00000 18 -7.6806 2.00000 19 -7.1614 2.00000 20 -6.8304 2.00000 21 -6.7662 2.00000 22 -6.5686 2.00000 23 -6.3803 2.00022 24 -6.1769 2.01870 25 -5.9527 1.99437 26 -0.1273 0.00000 27 0.1600 0.00000 28 0.5486 0.00000 29 0.6229 0.00000 30 0.7419 0.00000 31 0.8732 0.00000 32 1.2546 0.00000 33 1.4376 0.00000 34 1.5873 0.00000 35 1.6964 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 ----------------------------------------------------------------------------------------------- -.312E+02 0.150E+03 0.592E+02 0.313E+02 -.161E+03 -.667E+02 0.370E-01 0.111E+02 0.739E+01 0.417E-04 -.596E-03 0.407E-03 -.162E+02 -.435E+02 0.122E+03 0.711E+00 0.397E+02 -.133E+03 0.156E+02 0.378E+01 0.107E+02 0.727E-03 0.394E-03 0.382E-03 0.145E+02 0.694E+02 -.160E+03 -.365E+01 -.737E+02 0.176E+03 -.110E+02 0.457E+01 -.159E+02 0.371E-03 -.468E-03 0.588E-03 0.111E+03 -.155E+03 0.489E+02 -.144E+03 0.161E+03 -.668E+02 0.340E+02 -.553E+01 0.179E+02 -.839E-03 0.866E-03 -.243E-03 0.925E+02 0.147E+03 -.653E+00 -.949E+02 -.149E+03 0.438E+00 0.234E+01 0.238E+01 0.133E+00 0.269E-05 0.162E-04 0.581E-03 -.153E+03 0.661E+02 0.281E+02 0.157E+03 -.671E+02 -.280E+02 -.398E+01 0.771E+00 0.122E-01 0.189E-03 -.375E-03 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(eV) --------------------------------------------------- free energy TOTEN = -90.3972946149 eV energy without entropy= -90.4139898950 energy(sigma->0) = -90.40285971 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.232 2.983 0.004 4.220 2 1.235 2.974 0.005 4.214 3 1.237 2.967 0.005 4.209 4 1.247 2.938 0.011 4.195 5 0.670 0.956 0.310 1.935 6 0.669 0.956 0.309 1.934 7 0.676 0.956 0.293 1.924 8 0.688 0.982 0.204 1.874 9 0.152 0.001 0.000 0.152 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 0.152 0.001 0.000 0.152 14 0.152 0.001 0.000 0.152 15 0.151 0.001 0.000 0.152 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.152 0.006 0.000 0.158 -------------------------------------------------- tot 9.17 15.72 1.14 26.03 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.535 User time (sec): 157.723 System time (sec): 0.812 Elapsed time (sec): 158.595 Maximum memory used (kb): 895204. Average memory used (kb): N/A Minor page faults: 171595 Major page faults: 0 Voluntary context switches: 2340