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 05:57:52 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 0.464 0.256 0.478- 6 1.64 5 1.64 2 0.556 0.477 0.352- 6 1.64 8 1.64 3 0.324 0.375 0.675- 5 1.64 7 1.64 4 0.269 0.639 0.627- 18 0.97 7 1.65 5 0.327 0.251 0.568- 9 1.48 10 1.49 1 1.64 3 1.64 6 0.597 0.337 0.427- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.255 0.513 0.733- 13 1.48 14 1.49 3 1.64 4 1.65 8 0.539 0.640 0.362- 15 1.49 16 1.49 17 1.50 2 1.64 9 0.328 0.124 0.644- 5 1.48 10 0.211 0.259 0.476- 5 1.49 11 0.666 0.251 0.328- 6 1.48 12 0.684 0.368 0.544- 6 1.49 13 0.109 0.494 0.751- 7 1.48 14 0.325 0.542 0.861- 7 1.49 15 0.402 0.678 0.316- 8 1.49 16 0.641 0.707 0.277- 8 1.49 17 0.556 0.685 0.504- 8 1.50 18 0.357 0.677 0.611- 4 0.97 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) 0.464165370 0.255722960 0.477512820 0.556304770 0.476898890 0.351822260 0.323982700 0.375152950 0.675017260 0.268853340 0.639143480 0.627042730 0.327349360 0.251044500 0.567817430 0.597147320 0.336591800 0.426741930 0.255416030 0.512932440 0.732963960 0.538619450 0.640138110 0.361545880 0.327989330 0.123699500 0.644089210 0.210500600 0.259401110 0.476070200 0.666053020 0.250511600 0.327745850 0.683833940 0.367772390 0.543752650 0.109285950 0.494064060 0.750704230 0.325017940 0.541777510 0.861226030 0.402150180 0.678164300 0.315788520 0.641055510 0.707259550 0.276854610 0.555664060 0.685198200 0.503797500 0.356697050 0.677044470 0.610564810 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) 0.46416537 0.25572296 0.47751282 0.55630477 0.47689889 0.35182226 0.32398270 0.37515295 0.67501726 0.26885334 0.63914348 0.62704273 0.32734936 0.25104450 0.56781743 0.59714732 0.33659180 0.42674193 0.25541603 0.51293244 0.73296396 0.53861945 0.64013811 0.36154588 0.32798933 0.12369950 0.64408921 0.21050060 0.25940111 0.47607020 0.66605302 0.25051160 0.32774585 0.68383394 0.36777239 0.54375265 0.10928595 0.49406406 0.75070423 0.32501794 0.54177751 0.86122603 0.40215018 0.67816430 0.31578852 0.64105551 0.70725955 0.27685461 0.55566406 0.68519820 0.50379750 0.35669705 0.67704447 0.61056481 position of ions in cartesian coordinates (Angst): 4.64165370 2.55722960 4.77512820 5.56304770 4.76898890 3.51822260 3.23982700 3.75152950 6.75017260 2.68853340 6.39143480 6.27042730 3.27349360 2.51044500 5.67817430 5.97147320 3.36591800 4.26741930 2.55416030 5.12932440 7.32963960 5.38619450 6.40138110 3.61545880 3.27989330 1.23699500 6.44089210 2.10500600 2.59401110 4.76070200 6.66053020 2.50511600 3.27745850 6.83833940 3.67772390 5.43752650 1.09285950 4.94064060 7.50704230 3.25017940 5.41777510 8.61226030 4.02150180 6.78164300 3.15788520 6.41055510 7.07259550 2.76854610 5.55664060 6.85198200 5.03797500 3.56697050 6.77044470 6.10564810 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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 1338 Maximum index for augmentation-charges 4062 (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) : 0.3658702E+03 (-0.1430083E+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 = 839.64678978 -Hartree energ DENC = -2633.77791333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86892089 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00103712 eigenvalues EBANDS = -272.59349199 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.87016046 eV energy without entropy = 365.86912334 energy(sigma->0) = 365.86981476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3626298E+03 (-0.3496339E+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 = 839.64678978 -Hartree energ DENC = -2633.77791333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86892089 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00212577 eigenvalues EBANDS = -635.22436584 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.24037525 eV energy without entropy = 3.23824949 energy(sigma->0) = 3.23966666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.9874008E+02 (-0.9839190E+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 = 839.64678978 -Hartree energ DENC = -2633.77791333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86892089 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02300329 eigenvalues EBANDS = -733.98532062 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.49970199 eV energy without entropy = -95.52270529 energy(sigma->0) = -95.50736976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4739765E+01 (-0.4728551E+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 = 839.64678978 -Hartree energ DENC = -2633.77791333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86892089 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03120084 eigenvalues EBANDS = -738.73328338 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.23946721 eV energy without entropy = -100.27066805 energy(sigma->0) = -100.24986749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9424206E-01 (-0.9419442E-01) number of electron 49.9999892 magnetization augmentation part 2.6724445 magnetization Broyden mixing: rms(total) = 0.22243E+01 rms(broyden)= 0.22233E+01 rms(prec ) = 0.27341E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.64678978 -Hartree energ DENC = -2633.77791333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86892089 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03074784 eigenvalues EBANDS = -738.82707244 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.33370927 eV energy without entropy = -100.36445711 energy(sigma->0) = -100.34395855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8639262E+01 (-0.3092313E+01) number of electron 49.9999907 magnetization augmentation part 2.1097583 magnetization Broyden mixing: rms(total) = 0.11686E+01 rms(broyden)= 0.11682E+01 rms(prec ) = 0.13009E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1701 1.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.64678978 -Hartree energ DENC = -2736.72607037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.64469831 PAW double counting = 3109.04960694 -3047.46558188 entropy T*S EENTRO = 0.02505648 eigenvalues EBANDS = -632.50409802 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.69444756 eV energy without entropy = -91.71950404 energy(sigma->0) = -91.70279972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8087448E+00 (-0.1832256E+00) number of electron 49.9999909 magnetization augmentation part 2.0227328 magnetization Broyden mixing: rms(total) = 0.48419E+00 rms(broyden)= 0.48412E+00 rms(prec ) = 0.58913E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2655 1.1410 1.3901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.64678978 -Hartree energ DENC = -2762.93331591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.74397146 PAW double counting = 4740.42964920 -4678.95800361 entropy T*S EENTRO = 0.02311309 eigenvalues EBANDS = -607.47305792 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.88570272 eV energy without entropy = -90.90881581 energy(sigma->0) = -90.89340708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3760021E+00 (-0.5537918E-01) number of electron 49.9999909 magnetization augmentation part 2.0457188 magnetization Broyden mixing: rms(total) = 0.16692E+00 rms(broyden)= 0.16690E+00 rms(prec ) = 0.22597E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4689 2.2018 1.1025 1.1025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.64678978 -Hartree energ DENC = -2777.79436905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.98492406 PAW double counting = 5461.93759722 -5400.46797297 entropy T*S EENTRO = 0.02061559 eigenvalues EBANDS = -593.47243649 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.50970066 eV energy without entropy = -90.53031625 energy(sigma->0) = -90.51657253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8214103E-01 (-0.1323605E-01) number of electron 49.9999909 magnetization augmentation part 2.0491953 magnetization Broyden mixing: rms(total) = 0.42311E-01 rms(broyden)= 0.42288E-01 rms(prec ) = 0.83292E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5327 2.3887 1.1107 1.1107 1.5205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.64678978 -Hartree energ DENC = -2793.52922648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.00673375 PAW double counting = 5768.50953713 -5707.09544884 entropy T*S EENTRO = 0.01950089 eigenvalues EBANDS = -578.62059706 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42755964 eV energy without entropy = -90.44706053 energy(sigma->0) = -90.43405993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.4488839E-02 (-0.4722617E-02) number of electron 49.9999909 magnetization augmentation part 2.0380917 magnetization Broyden mixing: rms(total) = 0.32331E-01 rms(broyden)= 0.32317E-01 rms(prec ) = 0.53899E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5502 2.2789 2.2789 0.9278 1.1326 1.1326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.64678978 -Hartree energ DENC = -2802.19626461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37895398 PAW double counting = 5806.71001817 -5745.31141757 entropy T*S EENTRO = 0.01877802 eigenvalues EBANDS = -570.30507977 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42307080 eV energy without entropy = -90.44184882 energy(sigma->0) = -90.42933014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4174363E-02 (-0.8120566E-03) number of electron 49.9999909 magnetization augmentation part 2.0418473 magnetization Broyden mixing: rms(total) = 0.11857E-01 rms(broyden)= 0.11854E-01 rms(prec ) = 0.30406E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5503 2.6601 1.9674 1.0038 1.2357 1.2173 1.2173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.64678978 -Hartree energ DENC = -2802.79518992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30536926 PAW double counting = 5748.14532422 -5686.71073275 entropy T*S EENTRO = 0.01847615 eigenvalues EBANDS = -569.67243310 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42724516 eV energy without entropy = -90.44572131 energy(sigma->0) = -90.43340388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.3296813E-02 (-0.6337439E-03) number of electron 49.9999909 magnetization augmentation part 2.0453096 magnetization Broyden mixing: rms(total) = 0.13109E-01 rms(broyden)= 0.13100E-01 rms(prec ) = 0.23015E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5094 2.6071 2.6071 0.9535 1.1287 1.1287 1.0703 1.0703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.64678978 -Hartree energ DENC = -2805.32463656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38808556 PAW double counting = 5752.38987586 -5690.94607042 entropy T*S EENTRO = 0.01807000 eigenvalues EBANDS = -567.23780739 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43054197 eV energy without entropy = -90.44861198 energy(sigma->0) = -90.43656531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.2469757E-02 (-0.1597211E-03) number of electron 49.9999909 magnetization augmentation part 2.0432940 magnetization Broyden mixing: rms(total) = 0.75522E-02 rms(broyden)= 0.75504E-02 rms(prec ) = 0.14545E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6346 3.2524 2.5773 1.9311 0.9272 1.0880 1.0880 1.1064 1.1064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.64678978 -Hartree energ DENC = -2806.29083794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38575314 PAW double counting = 5737.53344292 -5676.08825565 entropy T*S EENTRO = 0.01797792 eigenvalues EBANDS = -566.27303310 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43301173 eV energy without entropy = -90.45098965 energy(sigma->0) = -90.43900437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3230535E-02 (-0.1508948E-03) number of electron 49.9999909 magnetization augmentation part 2.0419118 magnetization Broyden mixing: rms(total) = 0.70948E-02 rms(broyden)= 0.70916E-02 rms(prec ) = 0.10282E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7016 4.3262 2.4216 2.4216 1.1547 1.1547 1.0487 0.8788 0.9541 0.9541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.64678978 -Hartree energ DENC = -2807.73247069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42096721 PAW double counting = 5746.23196907 -5684.78664503 entropy T*S EENTRO = 0.01777019 eigenvalues EBANDS = -564.86977399 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43624227 eV energy without entropy = -90.45401246 energy(sigma->0) = -90.44216566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1540078E-02 (-0.2853141E-04) number of electron 49.9999909 magnetization augmentation part 2.0411450 magnetization Broyden mixing: rms(total) = 0.55351E-02 rms(broyden)= 0.55343E-02 rms(prec ) = 0.78335E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7184 4.8282 2.4996 2.4996 1.0682 1.0682 1.1178 1.1178 1.1202 0.9323 0.9323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.64678978 -Hartree energ DENC = -2808.21487350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43446053 PAW double counting = 5749.05546644 -5687.61209696 entropy T*S EENTRO = 0.01766463 eigenvalues EBANDS = -564.40034445 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43778234 eV energy without entropy = -90.45544697 energy(sigma->0) = -90.44367055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1390478E-02 (-0.1146367E-03) number of electron 49.9999909 magnetization augmentation part 2.0434376 magnetization Broyden mixing: rms(total) = 0.40009E-02 rms(broyden)= 0.39947E-02 rms(prec ) = 0.55624E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8312 5.8603 2.8013 2.6102 1.7605 1.0308 1.0308 1.1115 1.1115 0.9810 0.9810 0.8645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.64678978 -Hartree energ DENC = -2808.10765671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41830228 PAW double counting = 5742.62041212 -5681.17268744 entropy T*S EENTRO = 0.01766939 eigenvalues EBANDS = -564.49715343 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43917282 eV energy without entropy = -90.45684221 energy(sigma->0) = -90.44506262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.8075200E-03 (-0.1480898E-04) number of electron 49.9999909 magnetization augmentation part 2.0433208 magnetization Broyden mixing: rms(total) = 0.33920E-02 rms(broyden)= 0.33918E-02 rms(prec ) = 0.42269E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8560 6.3893 3.0184 2.3163 2.3163 1.0273 1.0273 1.1285 1.1285 1.0276 1.0276 0.9865 0.8783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.64678978 -Hartree energ DENC = -2808.17553409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41723978 PAW double counting = 5743.67852625 -5682.23194130 entropy T*S EENTRO = 0.01768400 eigenvalues EBANDS = -564.42789596 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43998034 eV energy without entropy = -90.45766434 energy(sigma->0) = -90.44587501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.3181389E-03 (-0.7769135E-05) number of electron 49.9999909 magnetization augmentation part 2.0432774 magnetization Broyden mixing: rms(total) = 0.19835E-02 rms(broyden)= 0.19830E-02 rms(prec ) = 0.25259E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9503 7.0136 3.5653 2.5320 2.2373 1.7956 1.0671 1.0671 1.1358 1.1358 1.0150 1.0150 0.8870 0.8870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.64678978 -Hartree energ DENC = -2808.11879613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41226939 PAW double counting = 5743.97066913 -5682.52324472 entropy T*S EENTRO = 0.01765388 eigenvalues EBANDS = -564.48079101 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44029848 eV energy without entropy = -90.45795236 energy(sigma->0) = -90.44618311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.1943363E-03 (-0.1098568E-04) number of electron 49.9999909 magnetization augmentation part 2.0424218 magnetization Broyden mixing: rms(total) = 0.10177E-02 rms(broyden)= 0.10154E-02 rms(prec ) = 0.12707E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9223 7.2283 4.0261 2.6317 2.1124 1.7979 1.0536 1.0536 1.1027 1.1027 1.1078 1.1078 0.9734 0.8519 0.7625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.64678978 -Hartree energ DENC = -2808.19758837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41788074 PAW double counting = 5748.52347540 -5687.07735717 entropy T*S EENTRO = 0.01763421 eigenvalues EBANDS = -564.40647859 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44049282 eV energy without entropy = -90.45812703 energy(sigma->0) = -90.44637089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.2625743E-04 (-0.1141009E-05) number of electron 49.9999909 magnetization augmentation part 2.0424615 magnetization Broyden mixing: rms(total) = 0.10125E-02 rms(broyden)= 0.10124E-02 rms(prec ) = 0.12279E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8968 7.3355 4.0167 2.6246 2.0530 2.0530 1.0962 1.0962 1.1621 1.1621 1.1819 1.1819 0.9793 0.8707 0.8193 0.8193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.64678978 -Hartree energ DENC = -2808.18390992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41706803 PAW double counting = 5747.83002072 -5686.38376153 entropy T*S EENTRO = 0.01764685 eigenvalues EBANDS = -564.41952420 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44051907 eV energy without entropy = -90.45816592 energy(sigma->0) = -90.44640136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 407 total energy-change (2. order) :-0.3794753E-04 (-0.7944805E-06) number of electron 49.9999909 magnetization augmentation part 2.0425402 magnetization Broyden mixing: rms(total) = 0.73146E-03 rms(broyden)= 0.73135E-03 rms(prec ) = 0.92395E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9037 7.5151 4.2383 2.6013 2.6013 2.0869 1.0963 1.0963 1.0725 1.0725 1.2553 1.1528 1.1528 0.9070 0.9070 0.9040 0.7997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.64678978 -Hartree energ DENC = -2808.17584717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41690965 PAW double counting = 5746.59954023 -5685.15331256 entropy T*S EENTRO = 0.01766131 eigenvalues EBANDS = -564.42744946 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44055702 eV energy without entropy = -90.45821834 energy(sigma->0) = -90.44644413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1384618E-04 (-0.5372105E-06) number of electron 49.9999909 magnetization augmentation part 2.0425864 magnetization Broyden mixing: rms(total) = 0.31811E-03 rms(broyden)= 0.31794E-03 rms(prec ) = 0.40046E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9140 7.6689 4.6179 2.8349 2.7170 2.0782 1.5653 1.1262 1.1262 1.1122 1.1122 1.1243 1.1243 0.9214 0.9214 0.8791 0.8791 0.7294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.64678978 -Hartree energ DENC = -2808.16266134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41621412 PAW double counting = 5746.01046798 -5684.56406354 entropy T*S EENTRO = 0.01765277 eigenvalues EBANDS = -564.44012182 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44057087 eV energy without entropy = -90.45822364 energy(sigma->0) = -90.44645513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 466 total energy-change (2. order) :-0.4366539E-05 (-0.6593929E-06) number of electron 49.9999909 magnetization augmentation part 2.0425864 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.64678978 -Hartree energ DENC = -2808.15562144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41578307 PAW double counting = 5745.89011883 -5684.44354291 entropy T*S EENTRO = 0.01764372 eigenvalues EBANDS = -564.44689749 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44057523 eV energy without entropy = -90.45821896 energy(sigma->0) = -90.44645648 -------------------------------------------------------------------------------------------------------- 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 -79.7149 2 -79.7504 3 -79.6741 4 -79.5937 5 -93.1185 6 -93.1265 7 -92.9517 8 -92.9043 9 -39.6578 10 -39.6570 11 -39.6735 12 -39.6554 13 -39.6146 14 -39.5604 15 -39.8021 16 -39.8477 17 -39.9602 18 -43.8872 E-fermi : -5.8217 XC(G=0): -2.6573 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2136 2.00000 2 -24.0218 2.00000 3 -23.6927 2.00000 4 -23.3695 2.00000 5 -14.1361 2.00000 6 -13.4169 2.00000 7 -12.6555 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0.202E+02 0.977E+01 0.239E+02 -.868E-03 0.168E-02 0.227E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.64165 2.55723 4.77513 -0.034733 -0.013923 0.013902 5.56305 4.76899 3.51822 0.006917 -0.019437 -0.009383 3.23983 3.75153 6.75017 0.036538 -0.076191 -0.027693 2.68853 6.39143 6.27043 -0.053331 -0.046080 0.019239 3.27349 2.51044 5.67817 -0.000612 0.005142 0.011915 5.97147 3.36592 4.26742 0.041573 0.032108 -0.020986 2.55416 5.12932 7.32964 -0.017372 0.079609 0.002994 5.38619 6.40138 3.61546 -0.033871 0.029702 -0.006998 3.27989 1.23700 6.44089 0.004825 -0.037296 0.016696 2.10501 2.59401 4.76070 -0.033954 0.010743 -0.014720 6.66053 2.50512 3.27746 0.008889 -0.021445 -0.029677 6.83834 3.67772 5.43753 0.010071 0.013448 0.035169 1.09286 4.94064 7.50704 -0.024737 -0.004960 -0.017052 3.25018 5.41778 8.61226 0.016849 0.013552 0.019455 4.02150 6.78164 3.15789 -0.009175 -0.007546 -0.016326 6.41056 7.07260 2.76855 0.026651 0.003813 0.011012 5.55664 6.85198 5.03797 -0.004586 0.007678 0.002354 3.56697 6.77044 6.10565 0.060060 0.031082 0.010099 ----------------------------------------------------------------------------------- total drift: 0.010083 0.005617 0.006290 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4405752346 eV energy without entropy= -90.4582189582 energy(sigma->0) = -90.44645648 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.980 0.005 4.219 2 1.234 2.975 0.005 4.214 3 1.235 2.977 0.005 4.217 4 1.245 2.945 0.010 4.201 5 0.671 0.959 0.309 1.939 6 0.671 0.960 0.310 1.940 7 0.675 0.962 0.301 1.938 8 0.687 0.979 0.205 1.871 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.17 15.75 1.15 26.07 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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): 162.893 User time (sec): 161.549 System time (sec): 1.344 Elapsed time (sec): 163.179 Maximum memory used (kb): 883744. Average memory used (kb): N/A Minor page faults: 150948 Major page faults: 0 Voluntary context switches: 5580