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 00:12:29 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 0.470 0.221 0.488- 6 1.64 5 1.64 2 0.552 0.464 0.403- 8 1.63 6 1.64 3 0.328 0.354 0.678- 5 1.65 7 1.65 4 0.369 0.588 0.548- 7 1.65 8 1.65 5 0.332 0.224 0.577- 9 1.48 10 1.48 1 1.64 3 1.65 6 0.599 0.313 0.444- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.299 0.516 0.678- 13 1.49 14 1.49 4 1.65 3 1.65 8 0.504 0.611 0.454- 16 1.48 17 1.49 2 1.63 4 1.65 9 0.327 0.102 0.660- 5 1.48 10 0.217 0.232 0.482- 5 1.48 11 0.661 0.256 0.322- 6 1.48 12 0.693 0.323 0.560- 6 1.49 13 0.152 0.540 0.670- 7 1.49 14 0.355 0.570 0.806- 7 1.49 15 0.352 0.818 0.424- 18 0.75 16 0.482 0.683 0.327- 8 1.48 17 0.605 0.681 0.538- 8 1.49 18 0.312 0.776 0.473- 15 0.75 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) 0.470316720 0.220985410 0.488164180 0.552402280 0.464087620 0.403279810 0.328469880 0.353602800 0.677915420 0.369426390 0.587554430 0.547800200 0.331612170 0.224013020 0.576528530 0.599210860 0.312802380 0.444213890 0.299177410 0.515894290 0.678190100 0.503827260 0.610819790 0.454412060 0.326565990 0.101954850 0.659776560 0.217293460 0.232212320 0.482112060 0.661289230 0.256393890 0.321782750 0.692619780 0.323078230 0.560109080 0.152212110 0.540027590 0.669570780 0.354967480 0.569806690 0.805721350 0.351782760 0.818188030 0.423977800 0.481697450 0.683391730 0.327190530 0.605039310 0.681229420 0.537630340 0.312175580 0.776475470 0.472682530 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) 0.47031672 0.22098541 0.48816418 0.55240228 0.46408762 0.40327981 0.32846988 0.35360280 0.67791542 0.36942639 0.58755443 0.54780020 0.33161217 0.22401302 0.57652853 0.59921086 0.31280238 0.44421389 0.29917741 0.51589429 0.67819010 0.50382726 0.61081979 0.45441206 0.32656599 0.10195485 0.65977656 0.21729346 0.23221232 0.48211206 0.66128923 0.25639389 0.32178275 0.69261978 0.32307823 0.56010908 0.15221211 0.54002759 0.66957078 0.35496748 0.56980669 0.80572135 0.35178276 0.81818803 0.42397780 0.48169745 0.68339173 0.32719053 0.60503931 0.68122942 0.53763034 0.31217558 0.77647547 0.47268253 position of ions in cartesian coordinates (Angst): 4.70316720 2.20985410 4.88164180 5.52402280 4.64087620 4.03279810 3.28469880 3.53602800 6.77915420 3.69426390 5.87554430 5.47800200 3.31612170 2.24013020 5.76528530 5.99210860 3.12802380 4.44213890 2.99177410 5.15894290 6.78190100 5.03827260 6.10819790 4.54412060 3.26565990 1.01954850 6.59776560 2.17293460 2.32212320 4.82112060 6.61289230 2.56393890 3.21782750 6.92619780 3.23078230 5.60109080 1.52212110 5.40027590 6.69570780 3.54967480 5.69806690 8.05721350 3.51782760 8.18188030 4.23977800 4.81697450 6.83391730 3.27190530 6.05039310 6.81229420 5.37630340 3.12175580 7.76475470 4.72682530 -------------------------------------------------------------------------------------------------------- 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 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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 4065 (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) : 0.3777716E+03 (-0.1428173E+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 = 1121.39410560 -Hartree energ DENC = -2911.00804884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.40396094 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00182743 eigenvalues EBANDS = -265.74143844 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 377.77156983 eV energy without entropy = 377.77339726 energy(sigma->0) = 377.77217897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3741312E+03 (-0.3619633E+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 = 1121.39410560 -Hartree energ DENC = -2911.00804884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.40396094 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00631354 eigenvalues EBANDS = -639.88073290 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.64041633 eV energy without entropy = 3.63410279 energy(sigma->0) = 3.63831182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1001044E+03 (-0.9978152E+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 = 1121.39410560 -Hartree energ DENC = -2911.00804884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.40396094 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01551821 eigenvalues EBANDS = -739.99435435 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.46400045 eV energy without entropy = -96.47951866 energy(sigma->0) = -96.46917319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4432897E+01 (-0.4422409E+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 = 1121.39410560 -Hartree energ DENC = -2911.00804884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.40396094 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02081863 eigenvalues EBANDS = -744.43255166 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.89689734 eV energy without entropy = -100.91771597 energy(sigma->0) = -100.90383688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8781850E-01 (-0.8778111E-01) number of electron 50.0000104 magnetization augmentation part 2.6988001 magnetization Broyden mixing: rms(total) = 0.22742E+01 rms(broyden)= 0.22734E+01 rms(prec ) = 0.27758E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.39410560 -Hartree energ DENC = -2911.00804884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.40396094 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02041889 eigenvalues EBANDS = -744.51997042 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.98471584 eV energy without entropy = -101.00513472 energy(sigma->0) = -100.99152213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8628809E+01 (-0.3069585E+01) number of electron 50.0000088 magnetization augmentation part 2.1325081 magnetization Broyden mixing: rms(total) = 0.11916E+01 rms(broyden)= 0.11913E+01 rms(prec ) = 0.13242E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1952 1.1952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.39410560 -Hartree energ DENC = -3013.04941886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.17814659 PAW double counting = 3163.93663149 -3102.32884759 entropy T*S EENTRO = 0.02016388 eigenvalues EBANDS = -639.14183944 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.35590714 eV energy without entropy = -92.37607102 energy(sigma->0) = -92.36262843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8730092E+00 (-0.1669064E+00) number of electron 50.0000086 magnetization augmentation part 2.0449516 magnetization Broyden mixing: rms(total) = 0.48191E+00 rms(broyden)= 0.48184E+00 rms(prec ) = 0.58677E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2787 1.1120 1.4454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.39410560 -Hartree energ DENC = -3040.04163723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.35131330 PAW double counting = 4896.84751509 -4835.36982211 entropy T*S EENTRO = 0.01733864 eigenvalues EBANDS = -613.31686246 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.48289797 eV energy without entropy = -91.50023661 energy(sigma->0) = -91.48867752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3832752E+00 (-0.5607798E-01) number of electron 50.0000086 magnetization augmentation part 2.0644162 magnetization Broyden mixing: rms(total) = 0.16294E+00 rms(broyden)= 0.16292E+00 rms(prec ) = 0.22320E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4697 2.1867 1.1112 1.1112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.39410560 -Hartree energ DENC = -3055.97497977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.64599244 PAW double counting = 5671.01158416 -5609.54493728 entropy T*S EENTRO = 0.01538458 eigenvalues EBANDS = -598.28192369 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.09962277 eV energy without entropy = -91.11500735 energy(sigma->0) = -91.10475096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8452870E-01 (-0.1334826E-01) number of electron 50.0000086 magnetization augmentation part 2.0664740 magnetization Broyden mixing: rms(total) = 0.42720E-01 rms(broyden)= 0.42699E-01 rms(prec ) = 0.86891E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5918 2.4614 1.0960 1.0960 1.7137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.39410560 -Hartree energ DENC = -3071.95875440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.64208378 PAW double counting = 5973.98977245 -5912.57733854 entropy T*S EENTRO = 0.01518717 eigenvalues EBANDS = -583.15530132 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.01509407 eV energy without entropy = -91.03028124 energy(sigma->0) = -91.02015646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.9632082E-02 (-0.4807111E-02) number of electron 50.0000085 magnetization augmentation part 2.0557844 magnetization Broyden mixing: rms(total) = 0.31024E-01 rms(broyden)= 0.31012E-01 rms(prec ) = 0.53812E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6267 2.4593 2.4593 0.9323 1.1412 1.1412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.39410560 -Hartree energ DENC = -3082.38553068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05024344 PAW double counting = 5989.45090222 -5928.05331554 entropy T*S EENTRO = 0.01540998 eigenvalues EBANDS = -573.11242820 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.00546199 eV energy without entropy = -91.02087197 energy(sigma->0) = -91.01059865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4455309E-02 (-0.1197144E-02) number of electron 50.0000086 magnetization augmentation part 2.0623568 magnetization Broyden mixing: rms(total) = 0.13521E-01 rms(broyden)= 0.13514E-01 rms(prec ) = 0.29682E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6468 2.7795 2.1685 1.7001 0.9341 1.1493 1.1493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.39410560 -Hartree energ DENC = -3083.47004787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95181913 PAW double counting = 5904.47784213 -5843.03436887 entropy T*S EENTRO = 0.01528032 eigenvalues EBANDS = -571.97969893 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.00991730 eV energy without entropy = -91.02519762 energy(sigma->0) = -91.01501074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.3316241E-02 (-0.3976251E-03) number of electron 50.0000086 magnetization augmentation part 2.0649882 magnetization Broyden mixing: rms(total) = 0.15162E-01 rms(broyden)= 0.15160E-01 rms(prec ) = 0.23216E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7207 3.3321 2.6414 1.8003 1.0104 1.0104 1.1253 1.1253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.39410560 -Hartree energ DENC = -3086.22038413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.02956092 PAW double counting = 5916.15991458 -5854.70780115 entropy T*S EENTRO = 0.01523136 eigenvalues EBANDS = -569.31901192 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.01323354 eV energy without entropy = -91.02846490 energy(sigma->0) = -91.01831066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.3511704E-02 (-0.2678964E-03) number of electron 50.0000086 magnetization augmentation part 2.0606189 magnetization Broyden mixing: rms(total) = 0.54584E-02 rms(broyden)= 0.54512E-02 rms(prec ) = 0.10172E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7800 4.1626 2.5264 2.2256 1.1224 1.1224 0.9755 1.0525 1.0525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.39410560 -Hartree energ DENC = -3087.91210879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05639316 PAW double counting = 5921.05449796 -5859.60770710 entropy T*S EENTRO = 0.01530431 eigenvalues EBANDS = -567.65238157 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.01674524 eV energy without entropy = -91.03204955 energy(sigma->0) = -91.02184668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.2575078E-02 (-0.7013612E-04) number of electron 50.0000086 magnetization augmentation part 2.0597234 magnetization Broyden mixing: rms(total) = 0.59563E-02 rms(broyden)= 0.59553E-02 rms(prec ) = 0.84264E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8659 5.2181 2.6302 2.3630 1.4826 1.1007 1.1007 0.9172 0.9903 0.9903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.39410560 -Hartree energ DENC = -3088.78469428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.08076562 PAW double counting = 5932.67454217 -5871.22923112 entropy T*S EENTRO = 0.01529862 eigenvalues EBANDS = -566.80525812 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.01932032 eV energy without entropy = -91.03461894 energy(sigma->0) = -91.02441986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.2575971E-02 (-0.2751512E-04) number of electron 50.0000086 magnetization augmentation part 2.0599592 magnetization Broyden mixing: rms(total) = 0.38411E-02 rms(broyden)= 0.38408E-02 rms(prec ) = 0.53108E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9867 6.3391 2.8051 2.4399 2.0620 0.9545 0.9545 1.0823 1.0823 1.0737 1.0737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.39410560 -Hartree energ DENC = -3088.98964973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.07786523 PAW double counting = 5929.66064817 -5868.21657884 entropy T*S EENTRO = 0.01529140 eigenvalues EBANDS = -566.59872932 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.02189629 eV energy without entropy = -91.03718769 energy(sigma->0) = -91.02699342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1322802E-02 (-0.5131922E-04) number of electron 50.0000086 magnetization augmentation part 2.0619934 magnetization Broyden mixing: rms(total) = 0.30964E-02 rms(broyden)= 0.30938E-02 rms(prec ) = 0.40139E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0318 6.7157 3.2539 2.5994 1.9999 1.4598 1.1049 1.1049 1.1381 1.1381 0.9178 0.9178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.39410560 -Hartree energ DENC = -3088.76175722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05793307 PAW double counting = 5921.11476999 -5859.66683946 entropy T*S EENTRO = 0.01526927 eigenvalues EBANDS = -566.81185154 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.02321909 eV energy without entropy = -91.03848836 energy(sigma->0) = -91.02830885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.5434516E-03 (-0.1423786E-04) number of electron 50.0000086 magnetization augmentation part 2.0612504 magnetization Broyden mixing: rms(total) = 0.10356E-02 rms(broyden)= 0.10342E-02 rms(prec ) = 0.13391E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0375 7.1797 3.6262 2.6468 2.1642 1.8267 1.0922 1.0922 1.1096 1.1096 0.9173 0.9173 0.7686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.39410560 -Hartree energ DENC = -3088.84646536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.06302371 PAW double counting = 5925.18980592 -5863.74346846 entropy T*S EENTRO = 0.01527655 eigenvalues EBANDS = -566.73119170 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.02376254 eV energy without entropy = -91.03903909 energy(sigma->0) = -91.02885472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.1609249E-03 (-0.3246974E-05) number of electron 50.0000086 magnetization augmentation part 2.0611135 magnetization Broyden mixing: rms(total) = 0.76850E-03 rms(broyden)= 0.76827E-03 rms(prec ) = 0.99792E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0232 7.3796 3.9703 2.5662 2.3201 1.8855 1.0663 1.0663 1.1176 1.1176 0.9917 0.9917 0.9146 0.9146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.39410560 -Hartree energ DENC = -3088.81573800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.06171513 PAW double counting = 5925.51280497 -5864.06628079 entropy T*S EENTRO = 0.01527693 eigenvalues EBANDS = -566.76095850 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.02392347 eV energy without entropy = -91.03920039 energy(sigma->0) = -91.02901578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.6821837E-04 (-0.1005430E-05) number of electron 50.0000086 magnetization augmentation part 2.0610670 magnetization Broyden mixing: rms(total) = 0.23719E-03 rms(broyden)= 0.23665E-03 rms(prec ) = 0.35242E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0537 7.6494 4.3694 2.6499 2.6499 1.6720 1.6720 1.1221 1.1221 1.1593 1.1593 0.8808 0.8808 0.9052 0.8594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.39410560 -Hartree energ DENC = -3088.79897036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.06104412 PAW double counting = 5925.47188541 -5864.02543686 entropy T*S EENTRO = 0.01527959 eigenvalues EBANDS = -566.77705038 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.02399169 eV energy without entropy = -91.03927128 energy(sigma->0) = -91.02908488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 409 total energy-change (2. order) :-0.5009282E-04 (-0.9694157E-06) number of electron 50.0000086 magnetization augmentation part 2.0611327 magnetization Broyden mixing: rms(total) = 0.41642E-03 rms(broyden)= 0.41628E-03 rms(prec ) = 0.52272E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0101 7.7804 4.6122 2.6764 2.6764 1.7750 1.7750 1.0236 1.0236 1.1199 1.1199 0.9752 0.9752 0.9307 0.9307 0.7574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.39410560 -Hartree energ DENC = -3088.77856967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05995928 PAW double counting = 5925.38286078 -5863.93631335 entropy T*S EENTRO = 0.01527814 eigenvalues EBANDS = -566.79651375 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.02404178 eV energy without entropy = -91.03931992 energy(sigma->0) = -91.02913449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.8181842E-05 (-0.1221614E-06) number of electron 50.0000086 magnetization augmentation part 2.0611327 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.39410560 -Hartree energ DENC = -3088.78373890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.06028650 PAW double counting = 5925.63589011 -5864.18938165 entropy T*S EENTRO = 0.01527668 eigenvalues EBANDS = -566.79163950 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.02404996 eV energy without entropy = -91.03932664 energy(sigma->0) = -91.02914219 -------------------------------------------------------------------------------------------------------- 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 -79.6871 2 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0.0000 band No. band energies occupation 1 -24.3489 2.00000 2 -23.8187 2.00000 3 -23.7913 2.00000 4 -23.2406 2.00000 5 -14.2928 2.00000 6 -13.0753 2.00000 7 -13.0159 2.00000 8 -11.0526 2.00000 9 -10.4669 2.00000 10 -9.9385 2.00000 11 -9.5933 2.00000 12 -9.2824 2.00000 13 -9.1539 2.00000 14 -8.9456 2.00000 15 -8.5421 2.00000 16 -8.4808 2.00000 17 -8.0276 2.00000 18 -7.6334 2.00000 19 -7.5952 2.00000 20 -7.1449 2.00000 21 -6.9447 2.00000 22 -6.7151 2.00000 23 -6.2055 2.00456 24 -6.1841 2.00696 25 -5.9065 2.00214 26 0.2747 0.00000 27 0.3899 0.00000 28 0.4931 0.00000 29 0.6536 0.00000 30 0.7943 0.00000 31 0.9701 0.00000 32 1.3881 0.00000 33 1.5415 0.00000 34 1.5996 0.00000 35 1.7314 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3489 2.00000 2 -23.8186 2.00000 3 -23.7915 2.00000 4 -23.2405 2.00000 5 -14.2919 2.00000 6 -13.0778 2.00000 7 -13.0159 2.00000 8 -11.0498 2.00000 9 -10.4481 2.00000 10 -9.9550 2.00000 11 -9.6067 2.00000 12 -9.3048 2.00000 13 -9.1517 2.00000 14 -8.9431 2.00000 15 -8.5097 2.00000 16 -8.4628 2.00000 17 -8.0503 2.00000 18 -7.6198 2.00000 19 -7.5947 2.00000 20 -7.1489 2.00000 21 -6.9385 2.00000 22 -6.7298 2.00000 23 -6.2187 2.00346 24 -6.1852 2.00681 25 -5.8946 1.97347 26 0.2321 0.00000 27 0.4328 0.00000 28 0.5050 0.00000 29 0.6419 0.00000 30 0.9033 0.00000 31 1.1784 0.00000 32 1.2699 0.00000 33 1.5170 0.00000 34 1.5550 0.00000 35 1.7161 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.3489 2.00000 2 -23.8187 2.00000 3 -23.7914 2.00000 4 -23.2405 2.00000 5 -14.2928 2.00000 6 -13.0752 2.00000 7 -13.0159 2.00000 8 -11.0525 2.00000 9 -10.4678 2.00000 10 -9.9387 2.00000 11 -9.5926 2.00000 12 -9.2823 2.00000 13 -9.1536 2.00000 14 -8.9460 2.00000 15 -8.5426 2.00000 16 -8.4791 2.00000 17 -8.0285 2.00000 18 -7.6332 2.00000 19 -7.5951 2.00000 20 -7.1451 2.00000 21 -6.9427 2.00000 22 -6.7149 2.00000 23 -6.2064 2.00448 24 -6.1885 2.00640 25 -5.9022 1.99258 26 0.2533 0.00000 27 0.4176 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0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.1268686 0.0692337 -3.6563311 -1.6967350 -0.0026185 0.3649893 in kB -3.4076206 0.1109246 -5.8580908 -2.7184704 -0.0041953 0.5847776 external PRESSURE = -3.0515956 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 ----------------------------------------------------------------------------------------------- -.376E+02 0.197E+03 0.667E+02 0.393E+02 -.215E+03 -.753E+02 -.161E+01 0.182E+02 0.856E+01 0.749E-04 -.157E-03 0.263E-03 -.115E+03 -.392E+02 0.170E+03 0.116E+03 0.397E+02 -.189E+03 0.281E-01 -.676E+00 0.192E+02 0.461E-03 -.694E-04 -.432E-03 0.695E+02 0.668E+02 -.195E+03 -.645E+02 -.730E+02 0.215E+03 -.501E+01 0.632E+01 -.198E+02 0.146E-03 -.437E-03 0.131E-02 0.929E+02 -.147E+03 0.948E+00 -.105E+03 0.156E+03 -.814E+01 0.119E+02 -.891E+01 0.729E+01 0.306E-03 0.672E-05 0.741E-03 0.119E+03 0.141E+03 -.112E+02 -.122E+03 -.143E+03 0.109E+02 0.284E+01 0.211E+01 0.216E+00 -.650E-03 0.718E-03 0.139E-02 -.172E+03 0.778E+02 0.398E+02 0.176E+03 -.777E+02 -.397E+02 -.303E+01 -.896E-01 -.520E-01 0.610E-03 0.440E-03 -.240E-03 0.107E+03 -.850E+02 -.138E+03 -.109E+03 0.863E+02 0.140E+03 0.196E+01 -.133E+01 -.250E+01 -.378E-03 -.171E-02 0.147E-02 -.802E+02 -.159E+03 0.544E+02 0.832E+02 0.160E+03 -.561E+02 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0.121E-03 -.162E-03 -.398E+02 -.330E+02 -.190E+02 0.420E+02 0.345E+02 0.208E+02 -.214E+01 -.152E+01 -.176E+01 0.104E-03 0.865E-04 0.366E-04 0.292E+02 -.182E+02 -.249E+01 -.320E+02 0.158E+02 0.567E+01 0.271E+01 0.283E+01 -.327E+01 -.417E-04 0.219E-03 0.239E-04 ----------------------------------------------------------------------------------------------- -.355E+01 -.127E+02 -.137E+02 0.355E-13 -.124E-12 0.355E-14 0.355E+01 0.127E+02 0.137E+02 0.196E-02 -.547E-03 0.403E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.70317 2.20985 4.88164 0.023707 -0.039065 -0.007114 5.52402 4.64088 4.03280 0.293784 -0.236854 -0.068847 3.28470 3.53603 6.77915 0.009485 0.108237 0.022141 3.69426 5.87554 5.47800 -0.004834 -0.093536 0.095981 3.31612 2.24013 5.76529 0.029304 -0.008439 -0.068376 5.99211 3.12802 4.44214 0.103687 -0.015586 0.018119 2.99177 5.15894 6.78190 -0.017035 -0.021983 0.029606 5.03827 6.10820 4.54412 -0.088816 -0.024728 0.011016 3.26566 1.01955 6.59777 0.007021 -0.095185 0.058663 2.17293 2.32212 4.82112 -0.083878 -0.009547 -0.048751 6.61289 2.56394 3.21783 0.005771 -0.173340 0.091941 6.92620 3.23078 5.60109 0.054744 -0.096033 -0.040700 1.52212 5.40028 6.69571 0.080072 0.005409 -0.047800 3.54967 5.69807 8.05721 0.021380 -0.013038 -0.126994 3.51783 8.18188 4.23978 -0.260378 0.308153 0.036924 4.81697 6.83392 3.27191 -0.156879 0.035178 0.088678 6.05039 6.81229 5.37630 0.082743 -0.048219 0.042221 3.12176 7.76475 4.72683 -0.099876 0.418577 -0.086707 ----------------------------------------------------------------------------------- total drift: -0.002981 0.003024 -0.000552 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.0240499605 eV energy without entropy= -91.0393266420 energy(sigma->0) = -91.02914219 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.973 0.005 4.214 2 1.237 2.984 0.005 4.227 3 1.238 2.968 0.005 4.211 4 1.235 2.977 0.005 4.216 5 0.674 0.960 0.305 1.939 6 0.673 0.962 0.310 1.945 7 0.671 0.951 0.302 1.925 8 0.675 0.960 0.309 1.943 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.152 14 0.151 0.001 0.000 0.152 15 0.159 0.001 0.000 0.160 16 0.153 0.001 0.000 0.154 17 0.152 0.001 0.000 0.153 18 0.156 0.001 0.000 0.158 -------------------------------------------------- tot 9.17 15.74 1.25 26.16 total amount of memory used by VASP MPI-rank0 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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): 153.831 User time (sec): 153.091 System time (sec): 0.740 Elapsed time (sec): 154.027 Maximum memory used (kb): 886808. Average memory used (kb): N/A Minor page faults: 134966 Major page faults: 0 Voluntary context switches: 2701