[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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