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 03:51:27 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 0.459 0.258 0.493- 6 1.63 5 1.64 2 0.526 0.491 0.375- 6 1.64 8 1.66 3 0.310 0.349 0.699- 5 1.64 7 1.65 4 0.325 0.607 0.612- 18 0.96 7 1.67 5 0.325 0.235 0.583- 10 1.48 9 1.48 3 1.64 1 1.64 6 0.582 0.348 0.433- 11 1.48 12 1.49 1 1.63 2 1.64 7 0.263 0.505 0.729- 14 1.49 13 1.49 3 1.65 4 1.67 8 0.556 0.654 0.367- 15 1.50 17 1.51 16 1.51 2 1.66 9 0.337 0.102 0.648- 5 1.48 10 0.208 0.240 0.492- 5 1.48 11 0.641 0.274 0.320- 6 1.48 12 0.684 0.374 0.538- 6 1.49 13 0.114 0.518 0.725- 7 1.49 14 0.322 0.540 0.861- 7 1.49 15 0.427 0.721 0.329- 8 1.50 16 0.660 0.681 0.260- 8 1.51 17 0.608 0.710 0.497- 8 1.51 18 0.262 0.666 0.570- 4 0.96 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) 0.459384280 0.258373930 0.493285050 0.525830420 0.491374130 0.374968960 0.310140310 0.349351650 0.698833630 0.324742450 0.606755390 0.612065060 0.324838500 0.234629910 0.583219530 0.581683420 0.348302170 0.432808010 0.263133420 0.504549520 0.728990130 0.556210650 0.653909230 0.366585810 0.337494860 0.101839280 0.648340500 0.208142620 0.239716710 0.492024890 0.641009500 0.273782210 0.319573210 0.683536890 0.374247710 0.538014660 0.114408610 0.517865890 0.725340860 0.321857080 0.539632830 0.860856490 0.426971530 0.721077170 0.329335650 0.660120780 0.680658270 0.259738430 0.608449030 0.709979180 0.496579770 0.262131830 0.666472870 0.570497180 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) 0.45938428 0.25837393 0.49328505 0.52583042 0.49137413 0.37496896 0.31014031 0.34935165 0.69883363 0.32474245 0.60675539 0.61206506 0.32483850 0.23462991 0.58321953 0.58168342 0.34830217 0.43280801 0.26313342 0.50454952 0.72899013 0.55621065 0.65390923 0.36658581 0.33749486 0.10183928 0.64834050 0.20814262 0.23971671 0.49202489 0.64100950 0.27378221 0.31957321 0.68353689 0.37424771 0.53801466 0.11440861 0.51786589 0.72534086 0.32185708 0.53963283 0.86085649 0.42697153 0.72107717 0.32933565 0.66012078 0.68065827 0.25973843 0.60844903 0.70997918 0.49657977 0.26213183 0.66647287 0.57049718 position of ions in cartesian coordinates (Angst): 4.59384280 2.58373930 4.93285050 5.25830420 4.91374130 3.74968960 3.10140310 3.49351650 6.98833630 3.24742450 6.06755390 6.12065060 3.24838500 2.34629910 5.83219530 5.81683420 3.48302170 4.32808010 2.63133420 5.04549520 7.28990130 5.56210650 6.53909230 3.66585810 3.37494860 1.01839280 6.48340500 2.08142620 2.39716710 4.92024890 6.41009500 2.73782210 3.19573210 6.83536890 3.74247710 5.38014660 1.14408610 5.17865890 7.25340860 3.21857080 5.39632830 8.60856490 4.26971530 7.21077170 3.29335650 6.60120780 6.80658270 2.59738430 6.08449030 7.09979180 4.96579770 2.62131830 6.66472870 5.70497180 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1344 Maximum index for augmentation-charges 4063 (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) : 0.3645403E+03 (-0.1432039E+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 = 893.98164966 -Hartree energ DENC = -2688.86073505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80915213 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00562049 eigenvalues EBANDS = -273.10898096 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 364.54028327 eV energy without entropy = 364.54590376 energy(sigma->0) = 364.54215677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3641895E+03 (-0.3539331E+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 = 893.98164966 -Hartree energ DENC = -2688.86073505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80915213 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00345391 eigenvalues EBANDS = -637.30759218 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.35074646 eV energy without entropy = 0.34729255 energy(sigma->0) = 0.34959515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.9645154E+02 (-0.9614724E+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 = 893.98164966 -Hartree energ DENC = -2688.86073505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80915213 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02767032 eigenvalues EBANDS = -733.78334474 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.10078969 eV energy without entropy = -96.12846002 energy(sigma->0) = -96.11001313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4102762E+01 (-0.4092954E+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 = 893.98164966 -Hartree energ DENC = -2688.86073505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80915213 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03450715 eigenvalues EBANDS = -737.89294386 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.20355199 eV energy without entropy = -100.23805914 energy(sigma->0) = -100.21505437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8028829E-01 (-0.8025208E-01) number of electron 50.0000105 magnetization augmentation part 2.6728259 magnetization Broyden mixing: rms(total) = 0.22174E+01 rms(broyden)= 0.22164E+01 rms(prec ) = 0.27292E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 893.98164966 -Hartree energ DENC = -2688.86073505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80915213 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03409367 eigenvalues EBANDS = -737.97281868 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.28384028 eV energy without entropy = -100.31793395 energy(sigma->0) = -100.29520484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8604741E+01 (-0.3080920E+01) number of electron 50.0000092 magnetization augmentation part 2.1109562 magnetization Broyden mixing: rms(total) = 0.11634E+01 rms(broyden)= 0.11630E+01 rms(prec ) = 0.12987E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1683 1.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 893.98164966 -Hartree energ DENC = -2792.18413463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.54460236 PAW double counting = 3096.82676915 -3035.23439121 entropy T*S EENTRO = 0.03108780 eigenvalues EBANDS = -631.27983355 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67909923 eV energy without entropy = -91.71018703 energy(sigma->0) = -91.68946183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8299607E+00 (-0.1827496E+00) number of electron 50.0000091 magnetization augmentation part 2.0239678 magnetization Broyden mixing: rms(total) = 0.48232E+00 rms(broyden)= 0.48225E+00 rms(prec ) = 0.59114E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2640 1.1377 1.3903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 893.98164966 -Hartree energ DENC = -2819.04067525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.64651838 PAW double counting = 4707.00825343 -4645.52422432 entropy T*S EENTRO = 0.03006544 eigenvalues EBANDS = -605.58587709 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.84913857 eV energy without entropy = -90.87920400 energy(sigma->0) = -90.85916038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3950921E+00 (-0.5363797E-01) number of electron 50.0000090 magnetization augmentation part 2.0457833 magnetization Broyden mixing: rms(total) = 0.16771E+00 rms(broyden)= 0.16770E+00 rms(prec ) = 0.23313E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4643 2.1840 1.1044 1.1044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 893.98164966 -Hartree energ DENC = -2834.60599185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.89257169 PAW double counting = 5418.51394487 -5357.03388265 entropy T*S EENTRO = 0.02735076 eigenvalues EBANDS = -590.86484009 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.45404643 eV energy without entropy = -90.48139720 energy(sigma->0) = -90.46316335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.9692446E-01 (-0.1376974E-01) number of electron 50.0000090 magnetization augmentation part 2.0499701 magnetization Broyden mixing: rms(total) = 0.43175E-01 rms(broyden)= 0.43150E-01 rms(prec ) = 0.90524E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4840 2.3566 1.1224 1.1224 1.3345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 893.98164966 -Hartree energ DENC = -2850.82559874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.91589297 PAW double counting = 5713.47090846 -5652.04494708 entropy T*S EENTRO = 0.02515903 eigenvalues EBANDS = -575.51533746 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35712197 eV energy without entropy = -90.38228100 energy(sigma->0) = -90.36550831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.7850706E-02 (-0.4433593E-02) number of electron 50.0000089 magnetization augmentation part 2.0394557 magnetization Broyden mixing: rms(total) = 0.33556E-01 rms(broyden)= 0.33543E-01 rms(prec ) = 0.60761E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5814 2.2883 2.2883 0.9637 1.1833 1.1833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 893.98164966 -Hartree energ DENC = -2859.02674229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26060271 PAW double counting = 5746.53446769 -5685.12344418 entropy T*S EENTRO = 0.02393186 eigenvalues EBANDS = -567.63488790 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34927127 eV energy without entropy = -90.37320313 energy(sigma->0) = -90.35724855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.5643233E-02 (-0.1735955E-02) number of electron 50.0000089 magnetization augmentation part 2.0475298 magnetization Broyden mixing: rms(total) = 0.20221E-01 rms(broyden)= 0.20209E-01 rms(prec ) = 0.38117E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5162 2.4629 2.4629 1.1575 1.1575 0.8909 0.9657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 893.98164966 -Hartree energ DENC = -2860.80602225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.19913387 PAW double counting = 5675.04625595 -5613.58600450 entropy T*S EENTRO = 0.02424106 eigenvalues EBANDS = -565.84931948 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35491450 eV energy without entropy = -90.37915556 energy(sigma->0) = -90.36299485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.6313777E-03 (-0.4536755E-03) number of electron 50.0000089 magnetization augmentation part 2.0457039 magnetization Broyden mixing: rms(total) = 0.16256E-01 rms(broyden)= 0.16255E-01 rms(prec ) = 0.28245E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5331 2.6964 2.6964 1.1845 1.1845 0.9433 1.0134 1.0134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 893.98164966 -Hartree energ DENC = -2863.47565713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30216322 PAW double counting = 5689.69960601 -5628.24219191 entropy T*S EENTRO = 0.02341721 eigenvalues EBANDS = -563.27968412 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35554588 eV energy without entropy = -90.37896308 energy(sigma->0) = -90.36335161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.3727584E-02 (-0.6916525E-03) number of electron 50.0000089 magnetization augmentation part 2.0421523 magnetization Broyden mixing: rms(total) = 0.10278E-01 rms(broyden)= 0.10264E-01 rms(prec ) = 0.18149E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5416 3.0269 2.3466 1.8105 1.1576 1.1576 0.9457 0.9439 0.9439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 893.98164966 -Hartree energ DENC = -2865.07019061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32843823 PAW double counting = 5687.56342262 -5626.10186773 entropy T*S EENTRO = 0.02142981 eigenvalues EBANDS = -561.71730664 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35927346 eV energy without entropy = -90.38070327 energy(sigma->0) = -90.36641673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.2830237E-02 (-0.1287737E-03) number of electron 50.0000089 magnetization augmentation part 2.0423243 magnetization Broyden mixing: rms(total) = 0.83951E-02 rms(broyden)= 0.83929E-02 rms(prec ) = 0.13546E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7021 4.3207 2.5338 2.1987 1.1721 1.1721 1.0561 0.9508 0.9574 0.9574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 893.98164966 -Hartree energ DENC = -2866.05192173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35203063 PAW double counting = 5692.25723097 -5630.79256063 entropy T*S EENTRO = 0.02035004 eigenvalues EBANDS = -560.76403382 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36210370 eV energy without entropy = -90.38245374 energy(sigma->0) = -90.36888704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 722 total energy-change (2. order) :-0.2330144E-02 (-0.8573874E-04) number of electron 50.0000089 magnetization augmentation part 2.0422803 magnetization Broyden mixing: rms(total) = 0.34612E-02 rms(broyden)= 0.34544E-02 rms(prec ) = 0.72673E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7164 4.9264 2.6522 2.1593 0.9983 0.9983 1.3031 1.1420 1.1420 0.9210 0.9210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 893.98164966 -Hartree energ DENC = -2866.62237112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35308451 PAW double counting = 5686.16095708 -5624.69612172 entropy T*S EENTRO = 0.01913077 eigenvalues EBANDS = -560.19591421 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36443384 eV energy without entropy = -90.38356461 energy(sigma->0) = -90.37081077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1714617E-02 (-0.4904956E-04) number of electron 50.0000089 magnetization augmentation part 2.0429198 magnetization Broyden mixing: rms(total) = 0.37107E-02 rms(broyden)= 0.37060E-02 rms(prec ) = 0.66196E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7791 5.5789 2.8689 2.2464 1.5370 0.9890 0.9890 1.1665 1.1665 0.9836 1.0221 1.0221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 893.98164966 -Hartree energ DENC = -2866.59779839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34262612 PAW double counting = 5682.71291567 -5621.24703818 entropy T*S EENTRO = 0.01816103 eigenvalues EBANDS = -560.21181556 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36614846 eV energy without entropy = -90.38430949 energy(sigma->0) = -90.37220214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 781 total energy-change (2. order) :-0.9972794E-03 (-0.1886650E-04) number of electron 50.0000089 magnetization augmentation part 2.0433970 magnetization Broyden mixing: rms(total) = 0.30618E-02 rms(broyden)= 0.30586E-02 rms(prec ) = 0.54251E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8427 6.2734 3.1391 2.2703 2.2703 1.0153 1.0153 1.1706 1.1706 1.0577 0.9429 0.9429 0.8442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 893.98164966 -Hartree energ DENC = -2866.57574350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33782422 PAW double counting = 5682.79826391 -5621.33171111 entropy T*S EENTRO = 0.01719135 eigenvalues EBANDS = -560.22977147 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36714574 eV energy without entropy = -90.38433709 energy(sigma->0) = -90.37287619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4437207E-03 (-0.1978051E-04) number of electron 50.0000089 magnetization augmentation part 2.0431813 magnetization Broyden mixing: rms(total) = 0.18931E-02 rms(broyden)= 0.18896E-02 rms(prec ) = 0.38486E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8917 7.0785 3.5126 2.3670 2.3670 1.0415 1.0415 1.1898 1.1898 0.9606 0.9606 1.0941 0.8945 0.8945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 893.98164966 -Hartree energ DENC = -2866.58701106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33674904 PAW double counting = 5684.19112301 -5622.72504706 entropy T*S EENTRO = 0.01637609 eigenvalues EBANDS = -560.21658033 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36758946 eV energy without entropy = -90.38396555 energy(sigma->0) = -90.37304815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 784 total energy-change (2. order) :-0.1416803E-03 (-0.1811514E-04) number of electron 50.0000089 magnetization augmentation part 2.0427148 magnetization Broyden mixing: rms(total) = 0.13687E-02 rms(broyden)= 0.13655E-02 rms(prec ) = 0.28764E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9479 7.6651 4.1953 2.6343 2.4121 1.4871 1.0170 1.0170 1.0924 1.0924 1.0424 1.0424 0.9154 0.8292 0.8292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 893.98164966 -Hartree energ DENC = -2866.62485878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33882235 PAW double counting = 5685.89530975 -5624.42996689 entropy T*S EENTRO = 0.01577201 eigenvalues EBANDS = -560.17961043 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36773114 eV energy without entropy = -90.38350315 energy(sigma->0) = -90.37298848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.4815351E-04 (-0.5787543E-05) number of electron 50.0000089 magnetization augmentation part 2.0424828 magnetization Broyden mixing: rms(total) = 0.16072E-02 rms(broyden)= 0.16055E-02 rms(prec ) = 0.25523E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0849 9.0000 4.9790 2.7810 2.2887 2.0947 1.0402 1.0402 1.2730 1.1425 1.1425 0.9113 0.9113 0.9122 0.9122 0.8451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 893.98164966 -Hartree energ DENC = -2866.67797431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34292397 PAW double counting = 5688.38732797 -5626.92257939 entropy T*S EENTRO = 0.01520427 eigenvalues EBANDS = -560.12948266 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36777929 eV energy without entropy = -90.38298356 energy(sigma->0) = -90.37284738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.1663909E-04 (-0.8206753E-05) number of electron 50.0000089 magnetization augmentation part 2.0422291 magnetization Broyden mixing: rms(total) = 0.18384E-02 rms(broyden)= 0.18378E-02 rms(prec ) = 0.24336E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0761 9.0976 5.3647 3.0876 2.3187 2.3187 1.4678 1.0258 1.0258 1.0949 1.0949 0.9609 0.9609 0.8639 0.8639 0.8975 0.7741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 893.98164966 -Hartree energ DENC = -2866.67796626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34406785 PAW double counting = 5688.04673385 -5626.58223524 entropy T*S EENTRO = 0.01480052 eigenvalues EBANDS = -560.12999751 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36779593 eV energy without entropy = -90.38259645 energy(sigma->0) = -90.37272944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.3773448E-04 (-0.6566445E-05) number of electron 50.0000089 magnetization augmentation part 2.0426575 magnetization Broyden mixing: rms(total) = 0.10632E-02 rms(broyden)= 0.10622E-02 rms(prec ) = 0.12868E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9980 8.8327 5.7641 3.2609 2.5419 2.1283 1.2809 1.1298 1.1298 1.0403 1.0403 0.9780 0.9780 0.9298 0.9298 0.7617 0.6196 0.6196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 893.98164966 -Hartree energ DENC = -2866.63499296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34191492 PAW double counting = 5685.96784498 -5624.50263072 entropy T*S EENTRO = 0.01477135 eigenvalues EBANDS = -560.17154208 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36783367 eV energy without entropy = -90.38260501 energy(sigma->0) = -90.37275745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.4610712E-05 (-0.5107849E-06) number of electron 50.0000089 magnetization augmentation part 2.0426575 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 893.98164966 -Hartree energ DENC = -2866.62527282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34141756 PAW double counting = 5686.05330304 -5624.58800723 entropy T*S EENTRO = 0.01475238 eigenvalues EBANDS = -560.18083206 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36783828 eV energy without entropy = -90.38259065 energy(sigma->0) = -90.37275574 -------------------------------------------------------------------------------------------------------- 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 -79.6314 2 -79.4866 3 -79.7058 4 -79.6728 5 -93.0581 6 -92.9782 7 -93.1072 8 -92.6598 9 -39.6466 10 -39.6004 11 -39.5237 12 -39.5657 13 -39.7492 14 -39.6532 15 -39.5611 16 -39.4345 17 -39.4810 18 -44.1654 E-fermi : -5.6950 XC(G=0): -2.6635 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2626 2.00000 2 -23.9607 2.00000 3 -23.6170 2.00000 4 -23.2787 2.00000 5 -14.0517 2.00000 6 -13.2837 2.00000 7 -12.4585 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-.238E+02 0.216E+02 0.429E+01 -.219E-01 0.466E-02 0.155E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.59384 2.58374 4.93285 0.107968 -0.025705 -0.029048 5.25830 4.91374 3.74969 0.127467 0.143407 0.037468 3.10140 3.49352 6.98834 -0.133698 0.365479 0.225666 3.24742 6.06755 6.12065 0.258596 -0.492388 0.479588 3.24838 2.34630 5.83220 0.101055 -0.114728 -0.214630 5.81683 3.48302 4.32808 -0.000177 0.140749 -0.109373 2.63133 5.04550 7.28990 0.188402 0.093758 -0.234843 5.56211 6.53909 3.66586 0.014701 0.104647 -0.048276 3.37495 1.01839 6.48341 -0.013282 0.013194 0.078670 2.08143 2.39717 4.92025 -0.154889 -0.003857 -0.059975 6.41010 2.73782 3.19573 0.023897 -0.135678 -0.076656 6.83537 3.74248 5.38015 0.012189 0.001843 0.118973 1.14409 5.17866 7.25341 -0.001046 -0.085763 0.077433 3.21857 5.39633 8.60856 -0.048039 -0.017297 -0.004488 4.26972 7.21077 3.29336 0.212477 -0.051522 0.052900 6.60121 6.80658 2.59738 -0.251583 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2.947 0.011 4.203 5 0.672 0.965 0.314 1.950 6 0.670 0.963 0.313 1.946 7 0.674 0.952 0.290 1.916 8 0.684 0.960 0.196 1.840 9 0.153 0.001 0.000 0.153 10 0.153 0.001 0.000 0.154 11 0.153 0.001 0.000 0.154 12 0.153 0.001 0.000 0.153 13 0.152 0.001 0.000 0.152 14 0.152 0.001 0.000 0.153 15 0.150 0.001 0.000 0.150 16 0.149 0.001 0.000 0.149 17 0.148 0.001 0.000 0.149 18 0.157 0.006 0.000 0.164 -------------------------------------------------- tot 9.17 15.73 1.14 26.03 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 162.096 User time (sec): 161.300 System time (sec): 0.796 Elapsed time (sec): 162.212 Maximum memory used (kb): 892132. Average memory used (kb): N/A Minor page faults: 175014 Major page faults: 0 Voluntary context switches: 3649