[Pw_forum] Hybrid functional q-point convergence error
Rajdeep Banerjee
rajdeep.jzs at gmail.com
Sat Apr 12 10:48:41 CEST 2014
Dear all,
I'm trying to do a hybrid calculation of a monolayer of
graphene-like material for the sake of calculating band gap. The following
are the details (important part of the code is geven below):
&system
ibrav = 4,
celldm(1) = 7.5284, celldm(3) = 5.020259255 ,
nat = 10, ntyp = 3,
ecutwfc = 120,
london = .true.,
input_dft = 'hse',
nbnd = 25,
exxdiv_treatment = 'gygi-baldereschi',
x_gamma_extrapolation = .true.,
nqx1 = 1, nqx2 = 1, nqx3 = 1
/
...
/
K_POINTS automatic
12 12 1 0 0 0
I did the following: (I'm running the code (espresso-5.0.1) in parallel
with six processors)
1. I did ecutwfc, k-point convergence tests for the norm-conserving
pseudopotentials I've used.
2. Next I tried to do q-point convergence (with k-point mesh = 12x12x1)
test where I am stuck with the following problem:
(i) when I tried with nqx1 = nqx2 = nqx3= 1 it ran without problem but
whenever I used nqx1 = nqx2 = nqx3 >1 , e.g. nqx1 = nqx2 = nqx3 = 2 or 4
or 6 etc. it stopped saying :
from exx_grid_init : error # 2
k + q is not an S*k
(ii) so I tried changing nqx1 = 2, nqx2 =2, nqx3 = 1 or nqx1 = 4, nqx2
=4, nqx3 = 1 in which case the error went away but the program stopped
after the completion of self consistent calculation saying:
=====================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= EXIT CODE: 9
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
=====================================================================================
APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9)
The above problems persist even if I used
input_dft = 'pbe0',
exxdiv_treatment = 'vcut_ws',
ecutvcut = 1.0,
Please shed some light on how to do q-point convergence without error
with hse.
I couldn't find the solution of above problems in the forum. I'd
grateful for any kind help.
Thanks,
Rajdeep Banerjee
Ph. D. student
Theoretical Sciences Unit
Jawaharlal Nehru Centre for Advanced Scientific Research
Bangalore, India
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