vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 21:06:49 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 0.468 0.239 0.475- 5 1.64 6 1.65 2 0.556 0.475 0.371- 6 1.67 8 1.67 3 0.332 0.376 0.660- 7 1.64 5 1.64 4 0.288 0.645 0.611- 18 0.89 7 1.73 5 0.329 0.246 0.561- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.602 0.327 0.433- 11 1.50 12 1.50 1 1.65 2 1.67 7 0.270 0.514 0.722- 14 1.49 13 1.49 3 1.64 4 1.73 8 0.518 0.638 0.378- 16 1.48 15 1.50 17 1.51 2 1.67 9 0.321 0.123 0.645- 5 1.49 10 0.214 0.256 0.466- 5 1.49 11 0.673 0.246 0.329- 6 1.50 12 0.688 0.344 0.555- 6 1.50 13 0.123 0.494 0.736- 7 1.49 14 0.343 0.538 0.850- 7 1.49 15 0.386 0.703 0.350- 8 1.50 16 0.601 0.702 0.273- 8 1.48 17 0.566 0.686 0.513- 8 1.51 18 0.332 0.723 0.602- 4 0.89 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) 0.468403640 0.238691680 0.474620180 0.556343460 0.474893550 0.370856010 0.331974780 0.375943340 0.660422260 0.288065360 0.645321240 0.610918500 0.328746210 0.245678160 0.561072550 0.601593840 0.326795110 0.433160950 0.270333960 0.514443450 0.722090750 0.518256080 0.637821620 0.378194020 0.320526850 0.122738750 0.645186500 0.213778940 0.255684660 0.466098980 0.672841010 0.245744320 0.329140650 0.687871600 0.343937880 0.554777510 0.123413070 0.494382260 0.736316220 0.342680020 0.537712230 0.849956910 0.386257280 0.702756830 0.349789230 0.601471240 0.701693640 0.273329400 0.565874270 0.685542430 0.513113130 0.331654530 0.722736820 0.602014240 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) 0.46840364 0.23869168 0.47462018 0.55634346 0.47489355 0.37085601 0.33197478 0.37594334 0.66042226 0.28806536 0.64532124 0.61091850 0.32874621 0.24567816 0.56107255 0.60159384 0.32679511 0.43316095 0.27033396 0.51444345 0.72209075 0.51825608 0.63782162 0.37819402 0.32052685 0.12273875 0.64518650 0.21377894 0.25568466 0.46609898 0.67284101 0.24574432 0.32914065 0.68787160 0.34393788 0.55477751 0.12341307 0.49438226 0.73631622 0.34268002 0.53771223 0.84995691 0.38625728 0.70275683 0.34978923 0.60147124 0.70169364 0.27332940 0.56587427 0.68554243 0.51311313 0.33165453 0.72273682 0.60201424 position of ions in cartesian coordinates (Angst): 4.68403640 2.38691680 4.74620180 5.56343460 4.74893550 3.70856010 3.31974780 3.75943340 6.60422260 2.88065360 6.45321240 6.10918500 3.28746210 2.45678160 5.61072550 6.01593840 3.26795110 4.33160950 2.70333960 5.14443450 7.22090750 5.18256080 6.37821620 3.78194020 3.20526850 1.22738750 6.45186500 2.13778940 2.55684660 4.66098980 6.72841010 2.45744320 3.29140650 6.87871600 3.43937880 5.54777510 1.23413070 4.94382260 7.36316220 3.42680020 5.37712230 8.49956910 3.86257280 7.02756830 3.49789230 6.01471240 7.01693640 2.73329400 5.65874270 6.85542430 5.13113130 3.31654530 7.22736820 6.02014240 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1344 Maximum index for augmentation-charges 4061 (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) : 0.3657452E+03 (-0.1428875E+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 = 870.25465185 -Hartree energ DENC = -2666.58585353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.71887702 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00761896 eigenvalues EBANDS = -270.35971423 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.74516013 eV energy without entropy = 365.75277910 energy(sigma->0) = 365.74769979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3612458E+03 (-0.3473106E+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 = 870.25465185 -Hartree energ DENC = -2666.58585353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.71887702 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00234672 eigenvalues EBANDS = -631.61544860 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.49939144 eV energy without entropy = 4.49704472 energy(sigma->0) = 4.49860920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.9970889E+02 (-0.9935937E+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 = 870.25465185 -Hartree energ DENC = -2666.58585353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.71887702 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01927994 eigenvalues EBANDS = -731.34126861 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.20949535 eV energy without entropy = -95.22877529 energy(sigma->0) = -95.21592200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4473983E+01 (-0.4462921E+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 = 870.25465185 -Hartree energ DENC = -2666.58585353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.71887702 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03402113 eigenvalues EBANDS = -735.82999260 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.68347815 eV energy without entropy = -99.71749928 energy(sigma->0) = -99.69481852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8641304E-01 (-0.8636271E-01) number of electron 49.9999962 magnetization augmentation part 2.7076309 magnetization Broyden mixing: rms(total) = 0.22020E+01 rms(broyden)= 0.22008E+01 rms(prec ) = 0.27241E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.25465185 -Hartree energ DENC = -2666.58585353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.71887702 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03341222 eigenvalues EBANDS = -735.91579673 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.76989119 eV energy without entropy = -99.80330341 energy(sigma->0) = -99.78102859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8812895E+01 (-0.3179287E+01) number of electron 49.9999967 magnetization augmentation part 2.1349789 magnetization Broyden mixing: rms(total) = 0.11530E+01 rms(broyden)= 0.11526E+01 rms(prec ) = 0.12862E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1410 1.1410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.25465185 -Hartree energ DENC = -2770.12305269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.52772012 PAW double counting = 3045.73439067 -2984.16481769 entropy T*S EENTRO = 0.01960586 eigenvalues EBANDS = -628.84064535 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.95699606 eV energy without entropy = -90.97660192 energy(sigma->0) = -90.96353134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.7789860E+00 (-0.1867240E+00) number of electron 49.9999967 magnetization augmentation part 2.0454637 magnetization Broyden mixing: rms(total) = 0.48208E+00 rms(broyden)= 0.48201E+00 rms(prec ) = 0.59042E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2356 1.1708 1.3004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.25465185 -Hartree energ DENC = -2794.98089225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.53205126 PAW double counting = 4566.92340474 -4505.46528251 entropy T*S EENTRO = 0.01815138 eigenvalues EBANDS = -605.09524574 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.17801007 eV energy without entropy = -90.19616146 energy(sigma->0) = -90.18406053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3782574E+00 (-0.5558864E-01) number of electron 49.9999967 magnetization augmentation part 2.0691507 magnetization Broyden mixing: rms(total) = 0.17458E+00 rms(broyden)= 0.17457E+00 rms(prec ) = 0.23780E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4574 2.1774 1.0975 1.0975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.25465185 -Hartree energ DENC = -2809.29474282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.72117913 PAW double counting = 5202.27006941 -5140.81743476 entropy T*S EENTRO = 0.01703465 eigenvalues EBANDS = -591.58566128 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.79975264 eV energy without entropy = -89.81678728 energy(sigma->0) = -89.80543085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9471896E-01 (-0.1420730E-01) number of electron 49.9999967 magnetization augmentation part 2.0701177 magnetization Broyden mixing: rms(total) = 0.43351E-01 rms(broyden)= 0.43330E-01 rms(prec ) = 0.86189E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5134 2.4004 1.0844 1.0844 1.4844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.25465185 -Hartree energ DENC = -2825.94202649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.79429685 PAW double counting = 5482.80682161 -5421.42184033 entropy T*S EENTRO = 0.01686909 eigenvalues EBANDS = -575.84895745 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.70503368 eV energy without entropy = -89.72190277 energy(sigma->0) = -89.71065671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.6921396E-02 (-0.3978057E-02) number of electron 49.9999967 magnetization augmentation part 2.0619003 magnetization Broyden mixing: rms(total) = 0.30413E-01 rms(broyden)= 0.30401E-01 rms(prec ) = 0.53869E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5586 2.2898 2.2898 0.9562 1.1287 1.1287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.25465185 -Hartree energ DENC = -2834.42316981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.15595217 PAW double counting = 5511.27496504 -5449.90251068 entropy T*S EENTRO = 0.01667514 eigenvalues EBANDS = -567.70982717 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.69811228 eV energy without entropy = -89.71478742 energy(sigma->0) = -89.70367066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4877265E-02 (-0.8094173E-03) number of electron 49.9999967 magnetization augmentation part 2.0660009 magnetization Broyden mixing: rms(total) = 0.11529E-01 rms(broyden)= 0.11524E-01 rms(prec ) = 0.30255E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5445 2.6230 2.2307 1.0563 1.0563 1.1503 1.1503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.25465185 -Hartree energ DENC = -2835.66913095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.09535446 PAW double counting = 5449.41405732 -5388.00598552 entropy T*S EENTRO = 0.01667046 eigenvalues EBANDS = -566.44375835 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.70298954 eV energy without entropy = -89.71966000 energy(sigma->0) = -89.70854636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.2418433E-02 (-0.3489110E-03) number of electron 49.9999967 magnetization augmentation part 2.0664916 magnetization Broyden mixing: rms(total) = 0.11461E-01 rms(broyden)= 0.11458E-01 rms(prec ) = 0.22226E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5982 2.8228 2.7117 0.9684 1.1782 1.1782 1.1641 1.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.25465185 -Hartree energ DENC = -2838.18642042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18176704 PAW double counting = 5455.91385341 -5394.50038612 entropy T*S EENTRO = 0.01671963 eigenvalues EBANDS = -564.02074456 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.70540798 eV energy without entropy = -89.72212761 energy(sigma->0) = -89.71098119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 842 total energy-change (2. order) :-0.3831011E-02 (-0.2572214E-03) number of electron 49.9999967 magnetization augmentation part 2.0649213 magnetization Broyden mixing: rms(total) = 0.84869E-02 rms(broyden)= 0.84838E-02 rms(prec ) = 0.14280E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6720 3.4488 2.3603 2.3603 0.9533 1.1024 1.1024 1.0242 1.0242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.25465185 -Hartree energ DENC = -2839.68353243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.19065631 PAW double counting = 5446.52414304 -5385.10488809 entropy T*S EENTRO = 0.01670160 eigenvalues EBANDS = -562.54212247 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.70923899 eV energy without entropy = -89.72594059 energy(sigma->0) = -89.71480619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.2211283E-02 (-0.7884258E-04) number of electron 49.9999967 magnetization augmentation part 2.0645253 magnetization Broyden mixing: rms(total) = 0.61348E-02 rms(broyden)= 0.61341E-02 rms(prec ) = 0.94989E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6711 3.9545 2.5535 2.2294 1.1472 1.1472 1.0753 0.9411 0.9959 0.9959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.25465185 -Hartree energ DENC = -2840.69411713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.22260295 PAW double counting = 5457.24659989 -5395.82638633 entropy T*S EENTRO = 0.01667386 eigenvalues EBANDS = -561.56662655 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.71145027 eV energy without entropy = -89.72812413 energy(sigma->0) = -89.71700822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2178573E-02 (-0.8827186E-04) number of electron 49.9999967 magnetization augmentation part 2.0649019 magnetization Broyden mixing: rms(total) = 0.30198E-02 rms(broyden)= 0.30149E-02 rms(prec ) = 0.52198E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7837 5.1313 2.6729 2.1203 1.5325 1.1543 1.1543 0.9346 1.0671 1.0349 1.0349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.25465185 -Hartree energ DENC = -2840.98746312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.22145805 PAW double counting = 5453.46147613 -5392.04206315 entropy T*S EENTRO = 0.01664052 eigenvalues EBANDS = -561.27348031 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.71362884 eV energy without entropy = -89.73026936 energy(sigma->0) = -89.71917568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.1119360E-02 (-0.1415122E-04) number of electron 49.9999967 magnetization augmentation part 2.0651935 magnetization Broyden mixing: rms(total) = 0.22893E-02 rms(broyden)= 0.22889E-02 rms(prec ) = 0.36213E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7729 5.4784 2.6249 2.5028 1.0517 1.0517 1.3959 1.1517 1.1517 1.0921 1.0921 0.9087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.25465185 -Hartree energ DENC = -2841.08161337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21688854 PAW double counting = 5453.12903937 -5391.70908247 entropy T*S EENTRO = 0.01661591 eigenvalues EBANDS = -561.17639922 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.71474820 eV energy without entropy = -89.73136411 energy(sigma->0) = -89.72028684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) :-0.7105232E-03 (-0.1286946E-04) number of electron 49.9999967 magnetization augmentation part 2.0648801 magnetization Broyden mixing: rms(total) = 0.12026E-02 rms(broyden)= 0.12012E-02 rms(prec ) = 0.19794E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9118 6.6011 3.0763 2.4857 2.0351 1.0606 1.0606 1.2202 1.2202 1.1627 1.1627 0.9285 0.9285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.25465185 -Hartree energ DENC = -2841.19195894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21984401 PAW double counting = 5455.55781025 -5394.13911563 entropy T*S EENTRO = 0.01663568 eigenvalues EBANDS = -561.06847715 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.71545873 eV energy without entropy = -89.73209441 energy(sigma->0) = -89.72100396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.4785462E-03 (-0.6429685E-05) number of electron 49.9999967 magnetization augmentation part 2.0651038 magnetization Broyden mixing: rms(total) = 0.79123E-03 rms(broyden)= 0.79077E-03 rms(prec ) = 0.11291E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9332 6.9937 3.6092 2.5468 2.1878 1.3839 1.0393 1.0393 1.1154 1.1154 0.9423 0.9423 1.1078 1.1078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.25465185 -Hartree energ DENC = -2841.11830800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21362244 PAW double counting = 5454.45274303 -5393.03351574 entropy T*S EENTRO = 0.01664720 eigenvalues EBANDS = -561.13692924 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.71593727 eV energy without entropy = -89.73258447 energy(sigma->0) = -89.72148634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1208568E-03 (-0.8574652E-06) number of electron 49.9999967 magnetization augmentation part 2.0651561 magnetization Broyden mixing: rms(total) = 0.42545E-03 rms(broyden)= 0.42537E-03 rms(prec ) = 0.62881E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0093 7.4644 4.1238 2.6423 2.3667 1.7435 1.0635 1.0635 1.2645 1.2645 1.1222 1.1222 0.9573 0.9659 0.9659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.25465185 -Hartree energ DENC = -2841.10497520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21267122 PAW double counting = 5454.60182375 -5393.18253805 entropy T*S EENTRO = 0.01662669 eigenvalues EBANDS = -561.14946958 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.71605813 eV energy without entropy = -89.73268482 energy(sigma->0) = -89.72160036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 494 total energy-change (2. order) :-0.1012920E-03 (-0.2821489E-05) number of electron 49.9999967 magnetization augmentation part 2.0650045 magnetization Broyden mixing: rms(total) = 0.71483E-03 rms(broyden)= 0.71444E-03 rms(prec ) = 0.91232E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9021 7.4392 4.1774 2.6467 2.3976 1.7873 1.0642 1.0642 1.1721 1.1721 1.0832 1.0832 0.9419 0.9621 0.9621 0.5779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.25465185 -Hartree energ DENC = -2841.10426073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21334850 PAW double counting = 5455.08917487 -5393.67018217 entropy T*S EENTRO = 0.01660973 eigenvalues EBANDS = -561.15065268 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.71615942 eV energy without entropy = -89.73276915 energy(sigma->0) = -89.72169600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.5991262E-05 (-0.2245848E-06) number of electron 49.9999967 magnetization augmentation part 2.0650045 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.25465185 -Hartree energ DENC = -2841.10273549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21325435 PAW double counting = 5454.88694277 -5393.46785554 entropy T*S EENTRO = 0.01662207 eigenvalues EBANDS = -561.15219661 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.71616541 eV energy without entropy = -89.73278748 energy(sigma->0) = -89.72170610 -------------------------------------------------------------------------------------------------------- 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 -79.6415 2 -79.6008 3 -79.8019 4 -79.4590 5 -93.1843 6 -93.2093 7 -93.2990 8 -92.7817 9 -39.7101 10 -39.6803 11 -39.6426 12 -39.6254 13 -39.7093 14 -39.8201 15 -39.8173 16 -39.3215 17 -39.5239 18 -45.1222 E-fermi : -5.7083 XC(G=0): -2.6486 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1997 2.00000 2 -23.9243 2.00000 3 -23.6212 2.00000 4 -23.2633 2.00000 5 -14.1933 2.00000 6 -13.5436 2.00000 7 -12.7465 2.00000 8 -11.7009 2.00000 9 -10.5147 2.00000 10 -9.8683 2.00000 11 -9.4179 2.00000 12 -9.2664 2.00000 13 -8.9059 2.00000 14 -8.5385 2.00000 15 -8.4703 2.00000 16 -8.0549 2.00000 17 -7.7420 2.00000 18 -7.4581 2.00000 19 -7.0386 2.00000 20 -6.8657 2.00000 21 -6.7268 2.00000 22 -6.3229 2.00012 23 -6.1781 2.00442 24 -6.1313 2.01083 25 -5.8713 1.98780 26 -0.2508 0.00000 27 0.1032 0.00000 28 0.5117 0.00000 29 0.5934 0.00000 30 0.6911 0.00000 31 1.1743 0.00000 32 1.3488 0.00000 33 1.4943 0.00000 34 1.5352 0.00000 35 1.7332 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2001 2.00000 2 -23.9249 2.00000 3 -23.6217 2.00000 4 -23.2639 2.00000 5 -14.1935 2.00000 6 -13.5440 2.00000 7 -12.7469 2.00000 8 -11.7015 2.00000 9 -10.5140 2.00000 10 -9.8685 2.00000 11 -9.4199 2.00000 12 -9.2672 2.00000 13 -8.9054 2.00000 14 -8.5382 2.00000 15 -8.4705 2.00000 16 -8.0555 2.00000 17 -7.7434 2.00000 18 -7.4589 2.00000 19 -7.0415 2.00000 20 -6.8672 2.00000 21 -6.7277 2.00000 22 -6.3237 2.00012 23 -6.1793 2.00431 24 -6.1273 2.01162 25 -5.8757 1.99784 26 -0.2407 0.00000 27 0.2794 0.00000 28 0.5230 0.00000 29 0.6484 0.00000 30 0.6894 0.00000 31 0.8886 0.00000 32 1.2167 0.00000 33 1.4267 0.00000 34 1.6192 0.00000 35 1.6676 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.2003 2.00000 2 -23.9249 2.00000 3 -23.6216 2.00000 4 -23.2639 2.00000 5 -14.1925 2.00000 6 -13.5442 2.00000 7 -12.7492 2.00000 8 -11.7013 2.00000 9 -10.5107 2.00000 10 -9.8680 2.00000 11 -9.4179 2.00000 12 -9.2717 2.00000 13 -8.9052 2.00000 14 -8.5417 2.00000 15 -8.4714 2.00000 16 -8.0564 2.00000 17 -7.7445 2.00000 18 -7.4568 2.00000 19 -7.0386 2.00000 20 -6.8654 2.00000 21 -6.7223 2.00000 22 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-0.006 -0.003 0.049 -0.082 0.413 0.014 -0.023 0.078 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald -53.70470 1057.76951 -133.81222 -69.98511 -34.83693 -594.32213 Hartree 707.55945 1451.11172 682.41943 -58.45710 -20.72455 -431.70665 E(xc) -204.05989 -202.93159 -204.12663 0.07560 -0.12116 -0.36159 Local -1239.82740 -3048.16861 -1144.72323 137.33216 53.10415 1013.51577 n-local 15.38502 13.00150 14.08977 -1.88386 0.32548 0.75212 augment 7.90527 6.13406 8.53284 -0.35361 0.22148 0.41843 Kinetic 756.70439 709.59974 765.12408 -3.32045 4.62116 10.81582 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5048055 -5.9506118 -4.9629160 3.4076390 2.5896359 -0.8882367 in kB -4.0131426 -9.5339352 -7.9514716 5.4596420 4.1490559 -1.4231127 external PRESSURE = -7.1661831 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.314E+02 0.181E+03 0.641E+02 0.332E+02 -.199E+03 -.731E+02 -.181E+01 0.182E+02 0.904E+01 -.215E-04 -.178E-02 -.983E-03 -.699E+02 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0.454E-03 0.858E-03 0.484E-05 ----------------------------------------------------------------------------------------------- 0.812E+00 -.284E+02 -.231E+02 -.568E-13 -.142E-13 -.888E-14 -.805E+00 0.285E+02 0.231E+02 0.941E-03 -.287E-02 -.255E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.68404 2.38692 4.74620 0.014719 0.073476 0.016082 5.56343 4.74894 3.70856 -0.459113 -0.144758 0.166503 3.31975 3.75943 6.60422 0.067897 0.106563 -0.036943 2.88065 6.45321 6.10918 -3.056979 -6.071149 1.399641 3.28746 2.45678 5.61073 0.063004 -0.093367 -0.127238 6.01594 3.26795 4.33161 -0.293973 0.436894 -0.195403 2.70334 5.14443 7.22091 0.199439 1.656542 -1.218852 5.18256 6.37822 3.78194 1.198506 0.042966 0.188726 3.20527 1.22739 6.45187 -0.004232 0.054785 -0.057886 2.13779 2.55685 4.66099 0.057511 -0.005637 0.073076 6.72841 2.45744 3.29141 -0.123751 0.287505 0.064240 6.87872 3.43938 5.54778 -0.121657 0.126826 -0.165843 1.23413 4.94382 7.36316 0.083931 0.128445 0.053488 3.42680 5.37712 8.49957 -0.058355 0.138166 -0.027858 3.86257 7.02757 3.49789 -0.277267 -0.774555 0.110663 6.01471 7.01694 2.73329 0.251053 -0.000873 -0.108221 5.65874 6.85542 5.13113 -0.176372 -0.005366 -0.171350 3.31655 7.22737 6.02014 2.635638 4.043534 0.037175 ----------------------------------------------------------------------------------- total drift: 0.007425 0.004560 0.004508 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.7161654139 eV energy without entropy= -89.7327874839 energy(sigma->0) = -89.72170610 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.237 2.969 0.005 4.211 2 1.230 2.955 0.004 4.189 3 1.234 2.982 0.004 4.221 4 1.230 2.994 0.009 4.233 5 0.671 0.955 0.307 1.932 6 0.667 0.931 0.290 1.888 7 0.666 0.919 0.277 1.861 8 0.681 0.958 0.194 1.832 9 0.152 0.001 0.000 0.152 10 0.151 0.001 0.000 0.152 11 0.150 0.001 0.000 0.151 12 0.150 0.001 0.000 0.151 13 0.152 0.001 0.000 0.152 14 0.151 0.001 0.000 0.152 15 0.149 0.001 0.000 0.149 16 0.153 0.001 0.000 0.153 17 0.149 0.001 0.000 0.150 18 0.178 0.009 0.001 0.187 -------------------------------------------------- tot 9.15 15.68 1.09 25.92 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 154.980 User time (sec): 154.196 System time (sec): 0.784 Elapsed time (sec): 155.060 Maximum memory used (kb): 891916. Average memory used (kb): N/A Minor page faults: 155907 Major page faults: 0 Voluntary context switches: 2476