[QE-users] SCF with pbe0 hybrid functional abort with no error message

TERSOO ATSUE tatsue1203 at stu.ui.edu.ng
Thu Aug 6 13:48:38 CEST 2020


Dear QE users and experts,
I was doing band structure computation of a solid solution CdS and CdTe
compounds using VCA and supercell respectively with the above mentioned
hybrid functional. The computation went well with the steps 0.25 and 0.50
for both VCA and supercell approaches. However, at 0.75 step of both VCA
and supercell, the computation aborted with no error message.
I will appreciate your useful inputs in this regard.
My input file and some portion of the output file are pasted here for your
comments.
Thank you.

&CONTROL
  calculation = 'scf'
  restart_mode = 'from_scratch'
  etot_conv_thr =   8.0000000000d-05
  forc_conv_thr =   1.0000000000d-04
  outdir = './CdS.out/'
  prefix = 'CdS'
  pseudo_dir = './pseudo/'
  tprnfor = .true.
  tstress = .true.
  verbosity = 'high'
/
&SYSTEM
  degauss =   7.3498618000d-03
  ecutrho =   2.4000000000d+02
  ecutwfc =   6.0000000000d+01
  ibrav = 0
  nat = 8
  ntyp = 3
  nbnd = 40
  occupations = 'smearing'
  smearing = 'cold'
  input_dft='pbe0', nqx1=3, nqx2=3, nqx3=3,
  exxdiv_treatment='gygi-baldereschi'
  x_gamma_extrapolation = .true.
/
&ELECTRONS
  conv_thr =   1.6000000000d-09
  electron_maxstep = 80
  mixing_beta =   4.0000000000d-01
/
&IONS
  ion_dynamics = 'bfgs'
/
ATOMIC_SPECIES
Cd     112.41 Cd.pbe-n-nc.UPF
S      32.066 S.pbe-n-nc.UPF
Te     127.6 Te.pbe-n-nc.UPF
ATOMIC_POSITIONS (crystal)
Cd      -0.014782148   0.014782148  -0.014782148
Cd      -0.014782148   0.485217852   0.514782148
Cd       0.514782148   0.014782148   0.514782148
Cd       0.514782148   0.485217852  -0.014782148
S        0.750000000   0.250000000   0.750000000
Te       0.750000000   0.750000000   0.250000000
Te       0.250000000   0.250000000   0.250000000
Te       0.250000000   0.750000000   0.750000000
K_POINTS automatic
6 6 6 0 0 0
CELL_PARAMETERS angstrom
      6.45800         0.0000000000       0.0000000000
      0.0000000000       6.45800            0.0000000000
      0.0000000000       0.0000000000       6.45800


    Program PWSCF v.6.4.1 starts on  5Aug2020 at 14:55:44

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
          URL http://www.quantum-espresso.org",
     in publications or presentations arising from this work. More details
at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI & OpenMP), running on      40 processor cores
     Number of MPI processes:                40
     Threads/MPI process:                     1

     MPI processes distributed on     1 nodes
     R & G space division:  proc/nbgrp/npool/nimage =      40
     Reading input from CdTe0.75S.scf.in
Warning: card &IONS ignored
Warning: card   ION_DYNAMICS = 'BFGS' ignored
Warning: card / ignored

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3
     Message from routine read_upf::
     Pseudo file Cd.pbe-n-nc.UPF has been fixed on the fly.
     IMPORTANT: XC functional enforced from input :
     Exchange-correlation      = PBE0 ( 6  4  8  4 0 0)
     EXX-fraction              =        0.25
     Any further DFT definition will be discarded
     Please, verify this is what you really want

     Message from routine setup :
     BEWARE: nonlinear core correction is not consistent with hybrid XC

     Subspace diagonalization in iterative solution of the eigenvalue
problem:
     a serial algorithm will be used

     Estimated static dynamical RAM per process >     771.51 MB

     Estimated max dynamical RAM per process >     774.46 MB

     Estimated total dynamical RAM >      30.25 GB

     Check: negative core charge=   -0.000018

     Initial potential from superposition of free atoms

     starting charge   71.99836, renormalised to   72.00000
     Starting wfcs are   52 randomized atomic wfcs

     total cpu time spent up to now is        3.9 secs

     Self-consistent Calculation

     iteration #  1     ecut=    60.00 Ry     beta= 0.40
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.5

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  4.52E-04,  avg # of iterations =  2.0

     total cpu time spent up to now is       14.0 secs

     total energy              =    -536.55746986 Ry
     Harris-Foulkes estimate   =    -536.72101146 Ry
     estimated scf accuracy    <       0.32597706 Ry

     iteration #  2     ecut=    60.00 Ry     beta= 0.40
     Davidson diagonalization with overlap
     ethr =  4.53E-04,  avg # of iterations =  2.1

     total cpu time spent up to now is       19.7 secs

     total energy              =    -536.61905325 Ry
     Harris-Foulkes estimate   =    -536.62228319 Ry
     estimated scf accuracy    <       0.02002484 Ry

     iteration #  3     ecut=    60.00 Ry     beta= 0.40
     Davidson diagonalization with overlap
     ethr =  2.78E-05,  avg # of iterations =  4.0

     total cpu time spent up to now is       25.9 secs

     total energy              =    -536.62107999 Ry
     Harris-Foulkes estimate   =    -536.62149111 Ry
     estimated scf accuracy    <       0.00571317 Ry

     iteration #  4     ecut=    60.00 Ry     beta= 0.40
     Davidson diagonalization with overlap
     ethr =  7.93E-06,  avg # of iterations =  2.4

     total cpu time spent up to now is       31.0 secs

     total energy              =    -536.62144049 Ry
     Harris-Foulkes estimate   =    -536.62142198 Ry
     estimated scf accuracy    <       0.00134111 Ry

     iteration #  5     ecut=    60.00 Ry     beta= 0.40
     Davidson diagonalization with overlap
     ethr =  1.86E-06,  avg # of iterations =  2.5

     total cpu time spent up to now is       36.0 secs

     total energy              =    -536.62150194 Ry
     Harris-Foulkes estimate   =    -536.62150114 Ry
     estimated scf accuracy    <       0.00001534 Ry

     iteration #  6     ecut=    60.00 Ry     beta= 0.40
     Davidson diagonalization with overlap
     ethr =  2.13E-08,  avg # of iterations =  3.1

     total cpu time spent up to now is       43.2 secs

     total energy              =    -536.62150954 Ry
     Harris-Foulkes estimate   =    -536.62151057 Ry
     estimated scf accuracy    <       0.00000476 Ry

     iteration #  7     ecut=    60.00 Ry     beta= 0.40
     Davidson diagonalization with overlap
     ethr =  6.61E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is       49.0 secs

     total energy              =    -536.62151076 Ry
     Harris-Foulkes estimate   =    -536.62151119 Ry
     estimated scf accuracy    <       0.00000130 Ry

     iteration #  8     ecut=    60.00 Ry     beta= 0.40
     Davidson diagonalization with overlap
     ethr =  1.80E-09,  avg # of iterations =  2.3

     total cpu time spent up to now is       54.6 secs

     total energy              =    -536.62151109 Ry
     Harris-Foulkes estimate   =    -536.62151107 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration #  9     ecut=    60.00 Ry     beta= 0.40
     Davidson diagonalization with overlap
     ethr =  9.83E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is       60.7 secs

     total energy              =    -536.62151111 Ry
     Harris-Foulkes estimate   =    -536.62151111 Ry
     estimated scf accuracy    <          7.3E-09 Ry

     iteration # 10     ecut=    60.00 Ry     beta= 0.40
     Davidson diagonalization with overlap
     ethr =  1.01E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is       66.0 secs

     End of self-consistent calculation


     occupation numbers
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0001   1.0001   0.0000   0.0000   0.0000   0.0000

     the Fermi energy is     4.8584 ev

!    total energy              =    -536.62151111 Ry
     Harris-Foulkes estimate   =    -536.62151111 Ry
     estimated scf accuracy    <          9.4E-10 Ry

     convergence has been achieved in  10 iterations

     Using ACE for calculation of exact exchange

     EXX grid:   114089 G-vectors     FFT dimensions: (  64,  64,  64)
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