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 03:45:50 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.464 0.250 0.489- 5 1.64 6 1.64 2 0.529 0.484 0.371- 6 1.64 8 1.65 3 0.320 0.363 0.688- 5 1.64 7 1.65 4 0.269 0.619 0.601- 18 0.96 7 1.66 5 0.329 0.240 0.580- 10 1.48 9 1.49 1 1.64 3 1.64 6 0.587 0.342 0.430- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.253 0.509 0.724- 13 1.49 14 1.49 3 1.65 4 1.66 8 0.549 0.647 0.364- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.336 0.112 0.656- 5 1.49 10 0.211 0.243 0.490- 5 1.48 11 0.650 0.267 0.320- 6 1.48 12 0.684 0.371 0.538- 6 1.49 13 0.106 0.492 0.741- 7 1.49 14 0.321 0.558 0.848- 7 1.49 15 0.419 0.708 0.325- 8 1.49 16 0.655 0.683 0.266- 8 1.49 17 0.588 0.702 0.498- 8 1.50 18 0.341 0.683 0.602- 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) 0.464086830 0.250028820 0.488762630 0.529060480 0.483738780 0.370916420 0.320055370 0.363178220 0.687816420 0.268590620 0.618874190 0.600775890 0.328690440 0.239657970 0.580308800 0.586512330 0.341948100 0.430388750 0.252990190 0.509397220 0.724083430 0.548917220 0.647035320 0.364365810 0.335703360 0.111999780 0.656054850 0.211260570 0.243061910 0.489556460 0.649902550 0.266870960 0.319761990 0.684360260 0.371309590 0.538416700 0.106486090 0.491825430 0.741312420 0.320859390 0.557502870 0.847971350 0.418646800 0.708411000 0.324970030 0.655134580 0.683218500 0.265685990 0.588253100 0.701640990 0.498365500 0.340575920 0.682818310 0.601544720 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) 0.46408683 0.25002882 0.48876263 0.52906048 0.48373878 0.37091642 0.32005537 0.36317822 0.68781642 0.26859062 0.61887419 0.60077589 0.32869044 0.23965797 0.58030880 0.58651233 0.34194810 0.43038875 0.25299019 0.50939722 0.72408343 0.54891722 0.64703532 0.36436581 0.33570336 0.11199978 0.65605485 0.21126057 0.24306191 0.48955646 0.64990255 0.26687096 0.31976199 0.68436026 0.37130959 0.53841670 0.10648609 0.49182543 0.74131242 0.32085939 0.55750287 0.84797135 0.41864680 0.70841100 0.32497003 0.65513458 0.68321850 0.26568599 0.58825310 0.70164099 0.49836550 0.34057592 0.68281831 0.60154472 position of ions in cartesian coordinates (Angst): 4.64086830 2.50028820 4.88762630 5.29060480 4.83738780 3.70916420 3.20055370 3.63178220 6.87816420 2.68590620 6.18874190 6.00775890 3.28690440 2.39657970 5.80308800 5.86512330 3.41948100 4.30388750 2.52990190 5.09397220 7.24083430 5.48917220 6.47035320 3.64365810 3.35703360 1.11999780 6.56054850 2.11260570 2.43061910 4.89556460 6.49902550 2.66870960 3.19761990 6.84360260 3.71309590 5.38416700 1.06486090 4.91825430 7.41312420 3.20859390 5.57502870 8.47971350 4.18646800 7.08411000 3.24970030 6.55134580 6.83218500 2.65685990 5.88253100 7.01640990 4.98365500 3.40575920 6.82818310 6.01544720 -------------------------------------------------------------------------------------------------------- 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 1345 Maximum index for augmentation-charges 4062 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3641254E+03 (-0.1433149E+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 = 866.19122806 -Hartree energ DENC = -2660.29018104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85868372 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00657266 eigenvalues EBANDS = -274.36575254 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 364.12536886 eV energy without entropy = 364.11879620 energy(sigma->0) = 364.12317797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.3622304E+03 (-0.3500188E+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 = 866.19122806 -Hartree energ DENC = -2660.29018104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85868372 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00866090 eigenvalues EBANDS = -636.59828455 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.89492508 eV energy without entropy = 1.88626419 energy(sigma->0) = 1.89203812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.9751663E+02 (-0.9717911E+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 = 866.19122806 -Hartree energ DENC = -2660.29018104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85868372 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02200133 eigenvalues EBANDS = -734.12825361 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.62170355 eV energy without entropy = -95.64370488 energy(sigma->0) = -95.62903732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4605845E+01 (-0.4595303E+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 = 866.19122806 -Hartree energ DENC = -2660.29018104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85868372 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02906259 eigenvalues EBANDS = -738.74115991 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.22754859 eV energy without entropy = -100.25661118 energy(sigma->0) = -100.23723612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.9119749E-01 (-0.9116707E-01) number of electron 50.0000206 magnetization augmentation part 2.6727549 magnetization Broyden mixing: rms(total) = 0.22229E+01 rms(broyden)= 0.22219E+01 rms(prec ) = 0.27340E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.19122806 -Hartree energ DENC = -2660.29018104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85868372 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02865852 eigenvalues EBANDS = -738.83195333 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.31874608 eV energy without entropy = -100.34740460 energy(sigma->0) = -100.32829892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8640651E+01 (-0.3090622E+01) number of electron 50.0000177 magnetization augmentation part 2.1105114 magnetization Broyden mixing: rms(total) = 0.11722E+01 rms(broyden)= 0.11718E+01 rms(prec ) = 0.13054E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1676 1.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.19122806 -Hartree energ DENC = -2763.34694508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.63137061 PAW double counting = 3105.74668197 -3044.16295665 entropy T*S EENTRO = 0.02333981 eigenvalues EBANDS = -632.39596453 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67809461 eV energy without entropy = -91.70143443 energy(sigma->0) = -91.68587455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8184653E+00 (-0.1848323E+00) number of electron 50.0000174 magnetization augmentation part 2.0221130 magnetization Broyden mixing: rms(total) = 0.48408E+00 rms(broyden)= 0.48401E+00 rms(prec ) = 0.59052E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2587 1.1450 1.3723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.19122806 -Hartree energ DENC = -2789.63805344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.73087367 PAW double counting = 4737.89386327 -4676.42153107 entropy T*S EENTRO = 0.02184318 eigenvalues EBANDS = -607.27300420 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.85962933 eV energy without entropy = -90.88147251 energy(sigma->0) = -90.86691039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3806623E+00 (-0.5567508E-01) number of electron 50.0000174 magnetization augmentation part 2.0460177 magnetization Broyden mixing: rms(total) = 0.16936E+00 rms(broyden)= 0.16935E+00 rms(prec ) = 0.23044E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4676 2.2035 1.0996 1.0996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.19122806 -Hartree energ DENC = -2804.42107125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.95694459 PAW double counting = 5444.67522706 -5383.20358989 entropy T*S EENTRO = 0.02082659 eigenvalues EBANDS = -593.33368341 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47896704 eV energy without entropy = -90.49979363 energy(sigma->0) = -90.48590923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8678789E-01 (-0.1376591E-01) number of electron 50.0000174 magnetization augmentation part 2.0493476 magnetization Broyden mixing: rms(total) = 0.43133E-01 rms(broyden)= 0.43109E-01 rms(prec ) = 0.85684E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5250 2.3804 1.1070 1.1070 1.5057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.19122806 -Hartree energ DENC = -2820.53624339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.99824442 PAW double counting = 5758.17758157 -5696.76320827 entropy T*S EENTRO = 0.02040229 eigenvalues EBANDS = -578.11533503 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39217915 eV energy without entropy = -90.41258144 energy(sigma->0) = -90.39897991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.5623696E-02 (-0.4922973E-02) number of electron 50.0000174 magnetization augmentation part 2.0382490 magnetization Broyden mixing: rms(total) = 0.32923E-01 rms(broyden)= 0.32909E-01 rms(prec ) = 0.55009E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5276 2.2486 2.2486 0.9099 1.1155 1.1155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.19122806 -Hartree energ DENC = -2829.39849349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37241297 PAW double counting = 5795.48407256 -5734.08449553 entropy T*S EENTRO = 0.02005595 eigenvalues EBANDS = -569.60648717 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38655545 eV energy without entropy = -90.40661141 energy(sigma->0) = -90.39324077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3348570E-02 (-0.7160760E-03) number of electron 50.0000174 magnetization augmentation part 2.0405345 magnetization Broyden mixing: rms(total) = 0.13892E-01 rms(broyden)= 0.13891E-01 rms(prec ) = 0.32984E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5437 2.6720 1.9610 1.0889 1.0889 1.2255 1.2255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.19122806 -Hartree energ DENC = -2830.10087196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31165485 PAW double counting = 5743.36028839 -5681.92796969 entropy T*S EENTRO = 0.01998383 eigenvalues EBANDS = -568.87936870 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38990402 eV energy without entropy = -90.40988786 energy(sigma->0) = -90.39656530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.3301426E-02 (-0.7856256E-03) number of electron 50.0000174 magnetization augmentation part 2.0452412 magnetization Broyden mixing: rms(total) = 0.13826E-01 rms(broyden)= 0.13815E-01 rms(prec ) = 0.24301E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5209 2.6380 2.6380 0.9664 1.1400 1.1400 1.0620 1.0620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.19122806 -Hartree energ DENC = -2832.56219715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38217457 PAW double counting = 5740.70130848 -5679.25450348 entropy T*S EENTRO = 0.01974854 eigenvalues EBANDS = -566.50611567 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39320545 eV energy without entropy = -90.41295399 energy(sigma->0) = -90.39978830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2617889E-02 (-0.2070572E-03) number of electron 50.0000174 magnetization augmentation part 2.0434798 magnetization Broyden mixing: rms(total) = 0.83122E-02 rms(broyden)= 0.83102E-02 rms(prec ) = 0.15436E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6445 3.3388 2.5680 2.0318 0.9250 1.0838 1.0838 1.0625 1.0625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.19122806 -Hartree energ DENC = -2833.51340449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37122997 PAW double counting = 5721.47095378 -5660.02206864 entropy T*S EENTRO = 0.01973048 eigenvalues EBANDS = -565.54864370 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39582334 eV energy without entropy = -90.41555382 energy(sigma->0) = -90.40240017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3057638E-02 (-0.1360656E-03) number of electron 50.0000174 magnetization augmentation part 2.0421251 magnetization Broyden mixing: rms(total) = 0.67268E-02 rms(broyden)= 0.67242E-02 rms(prec ) = 0.10155E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6978 4.3074 2.4195 2.4195 1.1407 1.1407 1.0531 0.8949 0.9525 0.9525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.19122806 -Hartree energ DENC = -2835.01868847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41141898 PAW double counting = 5732.64572875 -5671.19752922 entropy T*S EENTRO = 0.01961324 eigenvalues EBANDS = -564.08580352 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39888098 eV energy without entropy = -90.41849422 energy(sigma->0) = -90.40541873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.2043824E-02 (-0.3847870E-04) number of electron 50.0000174 magnetization augmentation part 2.0411520 magnetization Broyden mixing: rms(total) = 0.50306E-02 rms(broyden)= 0.50295E-02 rms(prec ) = 0.73060E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7834 5.2005 2.6804 2.3517 1.4936 1.0463 1.0463 1.0753 1.0753 0.9326 0.9326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.19122806 -Hartree energ DENC = -2835.56190129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42631094 PAW double counting = 5737.10351197 -5675.65789481 entropy T*S EENTRO = 0.01956793 eigenvalues EBANDS = -563.55689880 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40092480 eV energy without entropy = -90.42049273 energy(sigma->0) = -90.40744745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1502862E-02 (-0.9227601E-04) number of electron 50.0000174 magnetization augmentation part 2.0433715 magnetization Broyden mixing: rms(total) = 0.37459E-02 rms(broyden)= 0.37409E-02 rms(prec ) = 0.51638E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8612 5.9197 2.8956 2.6311 1.7855 1.0121 1.0121 1.1382 1.1382 1.1256 0.9343 0.8810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.19122806 -Hartree energ DENC = -2835.44308726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40754285 PAW double counting = 5730.30157137 -5668.85077805 entropy T*S EENTRO = 0.01956113 eigenvalues EBANDS = -563.66361696 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40242766 eV energy without entropy = -90.42198880 energy(sigma->0) = -90.40894804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) :-0.7797644E-03 (-0.1554838E-04) number of electron 50.0000174 magnetization augmentation part 2.0431889 magnetization Broyden mixing: rms(total) = 0.24005E-02 rms(broyden)= 0.24003E-02 rms(prec ) = 0.30061E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8814 6.4544 3.0613 2.3464 2.3464 1.0325 1.0325 1.1363 1.1363 1.0796 1.0440 0.9948 0.9121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.19122806 -Hartree energ DENC = -2835.53000098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40883476 PAW double counting = 5733.13641682 -5671.68661187 entropy T*S EENTRO = 0.01957231 eigenvalues EBANDS = -563.57779773 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40320743 eV energy without entropy = -90.42277974 energy(sigma->0) = -90.40973153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2806250E-03 (-0.8248641E-05) number of electron 50.0000174 magnetization augmentation part 2.0429706 magnetization Broyden mixing: rms(total) = 0.86332E-03 rms(broyden)= 0.86206E-03 rms(prec ) = 0.11796E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9458 6.9584 3.4565 2.4385 2.4385 1.6279 1.0386 1.0386 1.1940 1.1940 1.0663 1.0663 0.8889 0.8889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.19122806 -Hartree energ DENC = -2835.47452206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40527685 PAW double counting = 5733.58583430 -5672.13571943 entropy T*S EENTRO = 0.01955897 eigenvalues EBANDS = -563.63029594 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40348805 eV energy without entropy = -90.42304702 energy(sigma->0) = -90.41000771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 589 total energy-change (2. order) :-0.1461295E-03 (-0.3474939E-05) number of electron 50.0000174 magnetization augmentation part 2.0425294 magnetization Broyden mixing: rms(total) = 0.71803E-03 rms(broyden)= 0.71717E-03 rms(prec ) = 0.92740E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9329 7.3027 3.9984 2.6289 2.2041 1.6151 1.0444 1.0444 1.1797 1.1797 1.1081 1.1081 0.9577 0.8444 0.8444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.19122806 -Hartree energ DENC = -2835.51241307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40789735 PAW double counting = 5735.49070646 -5674.04132377 entropy T*S EENTRO = 0.01954658 eigenvalues EBANDS = -563.59442701 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40363418 eV energy without entropy = -90.42318077 energy(sigma->0) = -90.41014971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.1883756E-04 (-0.3026176E-06) number of electron 50.0000174 magnetization augmentation part 2.0425662 magnetization Broyden mixing: rms(total) = 0.55027E-03 rms(broyden)= 0.55023E-03 rms(prec ) = 0.69925E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9578 7.4628 4.1006 2.5325 2.1600 2.1600 1.0477 1.0477 1.3447 1.3447 1.2333 1.2333 1.0406 0.9150 0.8723 0.8723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.19122806 -Hartree energ DENC = -2835.50214756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40730266 PAW double counting = 5735.11419823 -5673.66464883 entropy T*S EENTRO = 0.01955672 eigenvalues EBANDS = -563.60429349 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40365302 eV energy without entropy = -90.42320974 energy(sigma->0) = -90.41017193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) :-0.5028958E-04 (-0.1032678E-05) number of electron 50.0000174 magnetization augmentation part 2.0426632 magnetization Broyden mixing: rms(total) = 0.32862E-03 rms(broyden)= 0.32837E-03 rms(prec ) = 0.42403E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9568 7.7258 4.4613 2.6701 2.6701 2.2272 1.5759 1.0460 1.0460 1.0483 1.0483 1.0752 1.0752 0.9470 0.9470 0.8792 0.8657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.19122806 -Hartree energ DENC = -2835.48520350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40675423 PAW double counting = 5733.91541834 -5672.46578071 entropy T*S EENTRO = 0.01956874 eigenvalues EBANDS = -563.62083967 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40370331 eV energy without entropy = -90.42327206 energy(sigma->0) = -90.41022623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.6026977E-05 (-0.3105302E-06) number of electron 50.0000174 magnetization augmentation part 2.0426632 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.19122806 -Hartree energ DENC = -2835.48271430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40664304 PAW double counting = 5733.91765555 -5672.46798040 entropy T*S EENTRO = 0.01955975 eigenvalues EBANDS = -563.62325224 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40370934 eV energy without entropy = -90.42326909 energy(sigma->0) = -90.41022925 -------------------------------------------------------------------------------------------------------- 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 -79.7112 2 -79.6918 3 -79.6486 4 -79.6556 5 -93.0916 6 -93.0984 7 -92.9995 8 -92.8210 9 -39.6728 10 -39.6377 11 -39.6438 12 -39.6558 13 -39.5588 14 -39.6454 15 -39.7247 16 -39.7564 17 -39.8116 18 -44.0816 E-fermi : -5.7974 XC(G=0): -2.6627 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2300 2.00000 2 -24.0350 2.00000 3 -23.6833 2.00000 4 -23.3620 2.00000 5 -14.0900 2.00000 6 -13.3839 2.00000 7 -12.6434 2.00000 8 -11.6172 2.00000 9 -10.5629 2.00000 10 -9.7640 2.00000 11 -9.4671 2.00000 12 -9.3170 2.00000 13 -9.0018 2.00000 14 -8.6183 2.00000 15 -8.4692 2.00000 16 -8.1883 2.00000 17 -7.9149 2.00000 18 -7.6590 2.00000 19 -7.1306 2.00000 20 -6.8474 2.00000 21 -6.7172 2.00000 22 -6.5305 2.00000 23 -6.4593 2.00003 24 -6.1539 2.03022 25 -5.9524 1.96691 26 -0.0429 0.00000 27 0.0839 0.00000 28 0.5417 0.00000 29 0.6092 0.00000 30 0.7099 0.00000 31 1.1293 0.00000 32 1.4051 0.00000 33 1.5259 0.00000 34 1.5554 0.00000 35 1.7249 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2306 2.00000 2 -24.0355 2.00000 3 -23.6837 2.00000 4 -23.3625 2.00000 5 -14.0902 2.00000 6 -13.3843 2.00000 7 -12.6439 2.00000 8 -11.6174 2.00000 9 -10.5624 2.00000 10 -9.7640 2.00000 11 -9.4696 2.00000 12 -9.3173 2.00000 13 -9.0016 2.00000 14 -8.6189 2.00000 15 -8.4691 2.00000 16 -8.1880 2.00000 17 -7.9157 2.00000 18 -7.6596 2.00000 19 -7.1334 2.00000 20 -6.8486 2.00000 21 -6.7182 2.00000 22 -6.5306 2.00000 23 -6.4622 2.00003 24 -6.1477 2.03270 25 -5.9585 1.98299 26 0.0297 0.00000 27 0.1282 0.00000 28 0.5402 0.00000 29 0.6495 0.00000 30 0.7592 0.00000 31 0.8937 0.00000 32 1.2723 0.00000 33 1.4412 0.00000 34 1.6712 0.00000 35 1.7258 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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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 ----------------------------------------------------------------------------------------------- -.430E+02 0.172E+03 0.522E+02 0.454E+02 -.188E+03 -.589E+02 -.235E+01 0.162E+02 0.664E+01 -.709E-04 0.133E-03 0.473E-03 -.182E+02 -.402E+02 0.129E+03 0.280E+01 0.356E+02 -.139E+03 0.154E+02 0.466E+01 0.107E+02 0.661E-03 0.249E-03 0.389E-04 0.176E+02 0.621E+02 -.157E+03 -.645E+01 -.659E+02 0.171E+03 -.111E+02 0.388E+01 -.144E+02 -.122E-03 -.528E-03 0.879E-04 0.106E+03 -.141E+03 0.506E+02 -.134E+03 0.136E+03 -.748E+02 0.283E+02 0.523E+01 0.243E+02 -.668E-03 0.481E-03 -.416E-05 0.102E+03 0.142E+03 -.487E+01 -.104E+03 -.144E+03 0.439E+01 0.275E+01 0.225E+01 0.506E+00 -.107E-02 -.330E-03 0.879E-03 -.159E+03 0.601E+02 0.305E+02 0.163E+03 -.607E+02 -.306E+02 -.410E+01 0.651E+00 0.822E-01 0.117E-02 0.283E-03 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(eV) --------------------------------------------------- free energy TOTEN = -90.4037093378 eV energy without entropy= -90.4232690857 energy(sigma->0) = -90.41022925 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.979 0.005 4.219 2 1.234 2.974 0.005 4.213 3 1.236 2.973 0.005 4.214 4 1.244 2.950 0.010 4.205 5 0.672 0.961 0.311 1.943 6 0.671 0.962 0.310 1.943 7 0.674 0.958 0.297 1.928 8 0.686 0.978 0.204 1.867 9 0.152 0.001 0.000 0.153 10 0.153 0.001 0.000 0.153 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 0.153 14 0.152 0.001 0.000 0.152 15 0.150 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.156 0.006 0.000 0.162 -------------------------------------------------- tot 9.17 15.75 1.15 26.07 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): 160.496 User time (sec): 159.612 System time (sec): 0.884 Elapsed time (sec): 160.741 Maximum memory used (kb): 894784. Average memory used (kb): N/A Minor page faults: 166619 Major page faults: 0 Voluntary context switches: 4127