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 00:34:52 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 0.471 0.225 0.489- 5 1.63 6 1.66 2 0.530 0.481 0.420- 6 1.61 8 1.69 3 0.327 0.357 0.675- 7 1.63 5 1.67 4 0.344 0.596 0.544- 18 1.00 7 1.70 8 2.03 5 0.333 0.224 0.575- 10 1.49 9 1.50 1 1.63 3 1.67 6 0.590 0.333 0.445- 11 1.49 12 1.49 2 1.61 1 1.66 7 0.288 0.515 0.683- 14 1.48 13 1.49 3 1.63 4 1.70 8 0.502 0.648 0.429- 17 1.48 16 1.49 15 1.61 2 1.69 4 2.03 9 0.326 0.101 0.662- 5 1.50 10 0.215 0.232 0.484- 5 1.49 11 0.651 0.280 0.320- 6 1.49 12 0.687 0.333 0.557- 6 1.49 13 0.142 0.541 0.673- 7 1.49 14 0.356 0.574 0.800- 7 1.48 15 0.401 0.772 0.435- 8 1.61 16 0.533 0.675 0.285- 8 1.49 17 0.598 0.696 0.529- 8 1.48 18 0.317 0.691 0.525- 4 1.00 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) 0.471177670 0.224721000 0.488830800 0.530413500 0.481251410 0.419869870 0.326823390 0.357070240 0.675248660 0.343790740 0.595822720 0.544322710 0.332654560 0.223697840 0.575351310 0.589522170 0.333022760 0.444663990 0.287988660 0.514969670 0.682960590 0.501702290 0.647505500 0.428560670 0.326268230 0.101264920 0.661515000 0.214882270 0.231903730 0.483639920 0.650628850 0.279562480 0.320263100 0.686965260 0.333314430 0.557242340 0.142057730 0.540882820 0.673456780 0.356345960 0.574046700 0.800494000 0.400518820 0.772050990 0.435266020 0.532537050 0.674611150 0.285032220 0.598413230 0.696073470 0.529286430 0.317395710 0.690746100 0.525053580 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) 0.47117767 0.22472100 0.48883080 0.53041350 0.48125141 0.41986987 0.32682339 0.35707024 0.67524866 0.34379074 0.59582272 0.54432271 0.33265456 0.22369784 0.57535131 0.58952217 0.33302276 0.44466399 0.28798866 0.51496967 0.68296059 0.50170229 0.64750550 0.42856067 0.32626823 0.10126492 0.66151500 0.21488227 0.23190373 0.48363992 0.65062885 0.27956248 0.32026310 0.68696526 0.33331443 0.55724234 0.14205773 0.54088282 0.67345678 0.35634596 0.57404670 0.80049400 0.40051882 0.77205099 0.43526602 0.53253705 0.67461115 0.28503222 0.59841323 0.69607347 0.52928643 0.31739571 0.69074610 0.52505358 position of ions in cartesian coordinates (Angst): 4.71177670 2.24721000 4.88830800 5.30413500 4.81251410 4.19869870 3.26823390 3.57070240 6.75248660 3.43790740 5.95822720 5.44322710 3.32654560 2.23697840 5.75351310 5.89522170 3.33022760 4.44663990 2.87988660 5.14969670 6.82960590 5.01702290 6.47505500 4.28560670 3.26268230 1.01264920 6.61515000 2.14882270 2.31903730 4.83639920 6.50628850 2.79562480 3.20263100 6.86965260 3.33314430 5.57242340 1.42057730 5.40882820 6.73456780 3.56345960 5.74046700 8.00494000 4.00518820 7.72050990 4.35266020 5.32537050 6.74611150 2.85032220 5.98413230 6.96073470 5.29286430 3.17395710 6.90746100 5.25053580 -------------------------------------------------------------------------------------------------------- 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 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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 1349 Maximum index for augmentation-charges 4066 (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 : 632 total energy-change (2. order) : 0.3734551E+03 (-0.1430825E+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 = 1138.71543255 -Hartree energ DENC = -2931.03013580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.65469766 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00170100 eigenvalues EBANDS = -267.61136793 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.45514547 eV energy without entropy = 373.45344447 energy(sigma->0) = 373.45457847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 885 total energy-change (2. order) :-0.3700242E+03 (-0.3576909E+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 = 1138.71543255 -Hartree energ DENC = -2931.03013580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.65469766 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00409444 eigenvalues EBANDS = -637.63799887 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.43090797 eV energy without entropy = 3.42681353 energy(sigma->0) = 3.42954316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.9758830E+02 (-0.9724398E+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 = 1138.71543255 -Hartree energ DENC = -2931.03013580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.65469766 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01176613 eigenvalues EBANDS = -735.23397371 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.15739518 eV energy without entropy = -94.16916131 energy(sigma->0) = -94.16131722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4556253E+01 (-0.4545218E+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 = 1138.71543255 -Hartree energ DENC = -2931.03013580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.65469766 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159810 eigenvalues EBANDS = -739.79005852 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.71364802 eV energy without entropy = -98.72524612 energy(sigma->0) = -98.71751405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9913232E-01 (-0.9908966E-01) number of electron 50.0000019 magnetization augmentation part 2.6601395 magnetization Broyden mixing: rms(total) = 0.21844E+01 rms(broyden)= 0.21835E+01 rms(prec ) = 0.26858E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.71543255 -Hartree energ DENC = -2931.03013580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.65469766 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159769 eigenvalues EBANDS = -739.88919043 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.81278033 eV energy without entropy = -98.82437802 energy(sigma->0) = -98.81664623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 698 total energy-change (2. order) : 0.8301472E+01 (-0.2865958E+01) number of electron 50.0000014 magnetization augmentation part 2.1133428 magnetization Broyden mixing: rms(total) = 0.11190E+01 rms(broyden)= 0.11186E+01 rms(prec ) = 0.12593E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1937 1.1937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.71543255 -Hartree energ DENC = -3029.69152204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.13795896 PAW double counting = 3062.25292866 -3000.58237640 entropy T*S EENTRO = 0.01436430 eigenvalues EBANDS = -637.99324586 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.51130862 eV energy without entropy = -90.52567293 energy(sigma->0) = -90.51609673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8721151E+00 (-0.1801084E+00) number of electron 50.0000012 magnetization augmentation part 2.0270833 magnetization Broyden mixing: rms(total) = 0.46810E+00 rms(broyden)= 0.46804E+00 rms(prec ) = 0.57701E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2841 1.1336 1.4346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.71543255 -Hartree energ DENC = -3055.68331794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.22063940 PAW double counting = 4609.86089038 -4548.29796212 entropy T*S EENTRO = 0.01287014 eigenvalues EBANDS = -613.10289711 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.63919350 eV energy without entropy = -89.65206364 energy(sigma->0) = -89.64348355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3899372E+00 (-0.6237708E-01) number of electron 50.0000012 magnetization augmentation part 2.0477768 magnetization Broyden mixing: rms(total) = 0.15530E+00 rms(broyden)= 0.15528E+00 rms(prec ) = 0.21914E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4521 2.1434 1.1064 1.1064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.71543255 -Hartree energ DENC = -3070.56823108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.44648663 PAW double counting = 5300.60698799 -5239.03888911 entropy T*S EENTRO = 0.01188369 eigenvalues EBANDS = -599.05807820 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.24925632 eV energy without entropy = -89.26114002 energy(sigma->0) = -89.25321755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8293419E-01 (-0.1227893E-01) number of electron 50.0000013 magnetization augmentation part 2.0522139 magnetization Broyden mixing: rms(total) = 0.44629E-01 rms(broyden)= 0.44607E-01 rms(prec ) = 0.93219E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4886 2.3680 1.1569 1.1569 1.2726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.71543255 -Hartree energ DENC = -3085.53853878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36833702 PAW double counting = 5551.67245271 -5490.14774959 entropy T*S EENTRO = 0.01192813 eigenvalues EBANDS = -584.88333535 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.16632213 eV energy without entropy = -89.17825026 energy(sigma->0) = -89.17029817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.1218976E-01 (-0.4970486E-02) number of electron 50.0000012 magnetization augmentation part 2.0401975 magnetization Broyden mixing: rms(total) = 0.33828E-01 rms(broyden)= 0.33815E-01 rms(prec ) = 0.61204E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5726 2.3512 2.3512 0.9029 1.1289 1.1289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.71543255 -Hartree energ DENC = -3094.61561392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75249028 PAW double counting = 5606.92985348 -5545.42466675 entropy T*S EENTRO = 0.01214699 eigenvalues EBANDS = -576.15892621 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.15413237 eV energy without entropy = -89.16627937 energy(sigma->0) = -89.15818137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.1366911E-02 (-0.1006989E-02) number of electron 50.0000012 magnetization augmentation part 2.0452975 magnetization Broyden mixing: rms(total) = 0.11691E-01 rms(broyden)= 0.11686E-01 rms(prec ) = 0.33107E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5654 2.7465 2.2192 0.9540 1.1646 1.1542 1.1542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.71543255 -Hartree energ DENC = -3096.50315351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70473150 PAW double counting = 5543.08326082 -5481.53814563 entropy T*S EENTRO = 0.01213639 eigenvalues EBANDS = -574.26491260 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.15549928 eV energy without entropy = -89.16763568 energy(sigma->0) = -89.15954475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2280085E-02 (-0.3568585E-03) number of electron 50.0000012 magnetization augmentation part 2.0464194 magnetization Broyden mixing: rms(total) = 0.12458E-01 rms(broyden)= 0.12456E-01 rms(prec ) = 0.23822E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5989 2.7306 2.7306 0.9374 1.2737 1.2737 1.1229 1.1229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.71543255 -Hartree energ DENC = -3099.14831042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78003612 PAW double counting = 5545.18302857 -5483.62966740 entropy T*S EENTRO = 0.01214353 eigenvalues EBANDS = -571.70559352 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.15777937 eV energy without entropy = -89.16992290 energy(sigma->0) = -89.16182721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 802 total energy-change (2. order) :-0.5677537E-02 (-0.2086361E-03) number of electron 50.0000012 magnetization augmentation part 2.0449529 magnetization Broyden mixing: rms(total) = 0.67414E-02 rms(broyden)= 0.67389E-02 rms(prec ) = 0.12713E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7261 3.9918 2.4015 2.2688 0.9248 1.0935 1.0935 1.0175 1.0175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.71543255 -Hartree energ DENC = -3100.67255094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78245260 PAW double counting = 5536.71180755 -5475.15327190 entropy T*S EENTRO = 0.01219704 eigenvalues EBANDS = -570.19467499 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.16345691 eV energy without entropy = -89.17565394 energy(sigma->0) = -89.16752258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.2498054E-02 (-0.7996366E-04) number of electron 50.0000012 magnetization augmentation part 2.0441517 magnetization Broyden mixing: rms(total) = 0.50375E-02 rms(broyden)= 0.50366E-02 rms(prec ) = 0.84143E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7794 4.7238 2.5652 2.3308 1.1836 1.1836 1.0708 0.9034 1.0266 1.0266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.71543255 -Hartree energ DENC = -3101.82121175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81713279 PAW double counting = 5546.42328889 -5484.86549618 entropy T*S EENTRO = 0.01219670 eigenvalues EBANDS = -569.08244916 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.16595496 eV energy without entropy = -89.17815166 energy(sigma->0) = -89.17002053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 765 total energy-change (2. order) :-0.2829179E-02 (-0.6656378E-04) number of electron 50.0000012 magnetization augmentation part 2.0440410 magnetization Broyden mixing: rms(total) = 0.32491E-02 rms(broyden)= 0.32471E-02 rms(prec ) = 0.51568E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7847 5.5008 2.6473 2.1738 1.5218 1.0544 1.0544 1.1318 1.1318 0.9030 0.7282 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.71543255 -Hartree energ DENC = -3102.06307857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81266526 PAW double counting = 5543.72529924 -5482.16903877 entropy T*S EENTRO = 0.01218779 eigenvalues EBANDS = -568.83740283 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.16878414 eV energy without entropy = -89.18097192 energy(sigma->0) = -89.17284673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1147470E-02 (-0.1217467E-04) number of electron 50.0000012 magnetization augmentation part 2.0445354 magnetization Broyden mixing: rms(total) = 0.22998E-02 rms(broyden)= 0.22994E-02 rms(prec ) = 0.36141E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9000 6.1477 2.9729 2.4207 2.0210 1.1351 1.1351 0.9301 1.0350 1.0350 1.0335 1.0335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.71543255 -Hartree energ DENC = -3102.00695591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80368352 PAW double counting = 5542.30379971 -5480.74650116 entropy T*S EENTRO = 0.01218826 eigenvalues EBANDS = -568.88672977 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.16993161 eV energy without entropy = -89.18211987 energy(sigma->0) = -89.17399436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 641 total energy-change (2. order) :-0.1138488E-02 (-0.1610285E-04) number of electron 50.0000012 magnetization augmentation part 2.0449450 magnetization Broyden mixing: rms(total) = 0.11000E-02 rms(broyden)= 0.10989E-02 rms(prec ) = 0.17230E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9385 6.6891 3.1338 2.3575 2.3575 1.6201 1.0166 1.0166 1.0952 1.0952 0.9071 0.9868 0.9868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.71543255 -Hartree energ DENC = -3102.02916891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80026973 PAW double counting = 5543.38096984 -5481.82369014 entropy T*S EENTRO = 0.01219112 eigenvalues EBANDS = -568.86222549 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.17107010 eV energy without entropy = -89.18326122 energy(sigma->0) = -89.17513381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.4326735E-03 (-0.5582763E-05) number of electron 50.0000012 magnetization augmentation part 2.0446921 magnetization Broyden mixing: rms(total) = 0.89928E-03 rms(broyden)= 0.89880E-03 rms(prec ) = 0.12268E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9389 7.1243 3.5627 2.5474 2.1895 1.0534 1.0534 1.4282 1.0857 1.0857 0.9248 0.9866 1.0820 1.0820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.71543255 -Hartree energ DENC = -3102.00591135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79965775 PAW double counting = 5544.63893573 -5483.08198045 entropy T*S EENTRO = 0.01219327 eigenvalues EBANDS = -568.88498146 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.17150277 eV energy without entropy = -89.18369604 energy(sigma->0) = -89.17556719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.9083133E-04 (-0.9307218E-06) number of electron 50.0000012 magnetization augmentation part 2.0446796 magnetization Broyden mixing: rms(total) = 0.40136E-03 rms(broyden)= 0.40123E-03 rms(prec ) = 0.59002E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9809 7.2219 3.8552 2.5393 2.0402 1.8971 1.8971 1.0397 1.0397 1.1147 1.1147 1.1158 0.9210 0.9682 0.9682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.71543255 -Hartree energ DENC = -3102.01644929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79991243 PAW double counting = 5544.67308136 -5483.11613358 entropy T*S EENTRO = 0.01218989 eigenvalues EBANDS = -568.87477816 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.17159360 eV energy without entropy = -89.18378349 energy(sigma->0) = -89.17565690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 478 total energy-change (2. order) :-0.1096390E-03 (-0.2616756E-05) number of electron 50.0000012 magnetization augmentation part 2.0447029 magnetization Broyden mixing: rms(total) = 0.70281E-03 rms(broyden)= 0.70238E-03 rms(prec ) = 0.89434E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0028 7.5973 4.6096 2.6592 2.5758 1.9579 1.4991 1.0677 1.0677 1.1242 1.1242 0.9019 0.9596 0.9596 0.9690 0.9690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.71543255 -Hartree energ DENC = -3102.00923207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79979194 PAW double counting = 5544.36855393 -5482.81155769 entropy T*S EENTRO = 0.01218741 eigenvalues EBANDS = -568.88203051 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.17170324 eV energy without entropy = -89.18389065 energy(sigma->0) = -89.17576571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.1652604E-04 (-0.3149070E-06) number of electron 50.0000012 magnetization augmentation part 2.0446609 magnetization Broyden mixing: rms(total) = 0.42102E-03 rms(broyden)= 0.42097E-03 rms(prec ) = 0.53426E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9686 7.7227 4.7051 2.8062 2.5127 1.9840 1.5063 1.1509 1.1509 0.9881 0.9881 1.1093 1.1093 0.9374 0.9374 0.9446 0.9446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.71543255 -Hartree energ DENC = -3102.00825495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79980738 PAW double counting = 5544.51230113 -5482.95536146 entropy T*S EENTRO = 0.01218941 eigenvalues EBANDS = -568.88298504 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.17171977 eV energy without entropy = -89.18390918 energy(sigma->0) = -89.17578290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 437 total energy-change (2. order) :-0.6672630E-05 (-0.6017122E-06) number of electron 50.0000012 magnetization augmentation part 2.0446609 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.71543255 -Hartree energ DENC = -3102.01067262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79993846 PAW double counting = 5544.54077148 -5482.98386973 entropy T*S EENTRO = 0.01219099 eigenvalues EBANDS = -568.88066878 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.17172644 eV energy without entropy = -89.18391743 energy(sigma->0) = -89.17579010 -------------------------------------------------------------------------------------------------------- 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 -79.5316 2 -79.0760 3 -80.0772 4 -80.8963 5 -93.2659 6 -92.7840 7 -93.7311 8 -92.7707 9 -39.7913 10 -39.6871 11 -39.3728 12 -39.2977 13 -40.2307 14 -40.2345 15 -38.7663 16 -38.8867 17 -39.2904 18 -44.2631 E-fermi : -5.0958 XC(G=0): -2.5872 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.2935 2.00000 2 -24.2158 2.00000 3 -23.6149 2.00000 4 -22.9842 2.00000 5 -14.5807 2.00000 6 -13.4148 2.00000 7 -13.1330 2.00000 8 -11.8424 2.00000 9 -10.6996 2.00000 10 -10.2931 2.00000 11 -9.7111 2.00000 12 -9.3062 2.00000 13 -9.2265 2.00000 14 -8.8235 2.00000 15 -8.5688 2.00000 16 -8.3655 2.00000 17 -8.1743 2.00000 18 -7.5666 2.00000 19 -7.3444 2.00000 20 -7.0697 2.00000 21 -6.7011 2.00000 22 -6.4597 2.00000 23 -6.1676 2.00000 24 -5.6093 2.00170 25 -5.2604 1.99138 26 -0.0812 -0.00000 27 0.0503 -0.00000 28 0.1290 -0.00000 29 0.6560 0.00000 30 0.8508 0.00000 31 1.1454 0.00000 32 1.3408 0.00000 33 1.4312 0.00000 34 1.5657 0.00000 35 1.7060 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -25.2941 2.00000 2 -24.2162 2.00000 3 -23.6155 2.00000 4 -22.9847 2.00000 5 -14.5809 2.00000 6 -13.4153 2.00000 7 -13.1332 2.00000 8 -11.8430 2.00000 9 -10.6995 2.00000 10 -10.2930 2.00000 11 -9.7119 2.00000 12 -9.3066 2.00000 13 -9.2281 2.00000 14 -8.8226 2.00000 15 -8.5697 2.00000 16 -8.3659 2.00000 17 -8.1749 2.00000 18 -7.5672 2.00000 19 -7.3453 2.00000 20 -7.0712 2.00000 21 -6.7019 2.00000 22 -6.4608 2.00000 23 -6.1687 2.00000 24 -5.6105 2.00166 25 -5.2615 1.99400 26 -0.0006 -0.00000 27 0.1208 -0.00000 28 0.1692 -0.00000 29 0.6162 0.00000 30 0.7331 0.00000 31 1.0145 0.00000 32 1.1785 0.00000 33 1.4036 0.00000 34 1.5874 0.00000 35 1.7016 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band 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Local -1369.60836 -3628.37014 -967.14474 139.45272 194.70614 1161.96696 n-local 13.26310 15.36833 15.34502 -2.72163 0.85567 2.35644 augment 8.08166 5.82046 8.19216 0.75486 0.24588 0.41014 Kinetic 759.75354 712.96660 766.98405 8.39396 5.62308 13.89220 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.6846194 -4.2746324 -2.2784014 0.7484704 0.0390455 -1.0858262 in kB -2.6990590 -6.8487191 -3.6504030 1.1991823 0.0625578 -1.7396862 external PRESSURE = -4.3993937 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 ----------------------------------------------------------------------------------------------- -.538E+02 0.200E+03 0.693E+02 0.602E+02 -.220E+03 -.786E+02 -.647E+01 0.195E+02 0.926E+01 0.171E-03 -.132E-02 -.633E-03 -.967E+02 -.361E+02 0.133E+03 0.910E+02 0.390E+02 -.141E+03 0.556E+01 -.281E+01 0.772E+01 -.228E-03 0.583E-03 -.833E-03 0.621E+02 0.718E+02 -.190E+03 -.549E+02 -.801E+02 0.207E+03 -.727E+01 0.835E+01 -.172E+02 -.114E-03 -.214E-03 0.632E-03 0.967E+02 -.105E+03 0.788E+01 -.873E+02 0.870E+02 -.205E+02 -.967E+01 0.180E+02 0.128E+02 -.983E-04 -.916E-04 -.435E-03 0.116E+03 0.145E+03 -.153E+02 -.118E+03 -.148E+03 0.137E+02 0.197E+01 0.237E+01 0.162E+01 0.623E-04 -.112E-04 -.508E-04 -.172E+03 0.668E+02 0.493E+02 0.176E+03 -.665E+02 -.493E+02 -.374E+01 -.538E+00 0.142E+00 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0.074555 0.180436 3.32655 2.23698 5.75351 -0.156808 0.014353 -0.000559 5.89522 3.33023 4.44664 0.050828 -0.223462 0.120014 2.87989 5.14970 6.82961 0.000465 -0.040671 -0.093580 5.01702 6.47506 4.28561 0.164006 0.167267 -0.271289 3.26268 1.01265 6.61515 0.074728 0.223858 -0.106169 2.14882 2.31904 4.83640 0.066354 -0.048523 0.035303 6.50629 2.79562 3.20263 -0.019044 -0.003530 -0.036615 6.86965 3.33314 5.57242 0.111226 0.083584 0.006848 1.42058 5.40883 6.73457 -0.079500 -0.104214 0.264165 3.56346 5.74047 8.00494 -0.089589 -0.019499 0.078456 4.00519 7.72051 4.35266 0.197474 -0.207811 -0.206972 5.32537 6.74611 2.85032 0.185751 0.071078 -0.089277 5.98413 6.96073 5.29286 0.221604 0.091816 0.060510 3.17396 6.90746 5.25054 -0.223959 -0.257427 0.214711 ----------------------------------------------------------------------------------- total drift: -0.004971 -0.009007 0.008666 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.1717264405 eV energy without entropy= -89.1839174330 energy(sigma->0) = -89.17579010 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.239 2.965 0.005 4.209 2 1.233 2.981 0.004 4.218 3 1.236 2.969 0.005 4.210 4 1.249 2.956 0.009 4.214 5 0.672 0.948 0.298 1.917 6 0.670 0.959 0.314 1.943 7 0.678 0.952 0.285 1.916 8 0.660 0.902 0.232 1.793 9 0.150 0.001 0.000 0.151 10 0.152 0.001 0.000 0.152 11 0.153 0.001 0.000 0.153 12 0.153 0.001 0.000 0.154 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.152 15 0.149 0.000 0.000 0.150 16 0.152 0.001 0.000 0.153 17 0.153 0.001 0.000 0.154 18 0.139 0.006 0.000 0.145 -------------------------------------------------- tot 9.14 15.64 1.15 25.94 total amount of memory used by VASP MPI-rank0 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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): 160.147 User time (sec): 158.736 System time (sec): 1.411 Elapsed time (sec): 160.457 Maximum memory used (kb): 888852. Average memory used (kb): N/A Minor page faults: 173208 Major page faults: 0 Voluntary context switches: 5766