[Pw_forum] Band Structure Calculation stops after certain number of computing kpts

Mutlu COLAKOGULLARI mutlucolakogullari at trakya.edu.tr
Tue Aug 19 13:50:39 CEST 2014


Dear Karim Elgamma,
If I am not wrong (please warn me), the problem you mentioned has been corrected just a couple weeks ago on svn version from default disk_io value 'low' to 'high' for pw.x_bands calculation (sorry, I can't remember the revision number) and also I had written my experience on the subject. 
By the way, I am very surprised when I see your input that you used both non-local correction types at the same time, DFT-D and VDW-DF. As you know that they are different ways to find non-local interactions. Is it possible to use at the same time?...the usage of them at the same time can't double the non-local contribution?!...I am very wondering the answers from you and from code-makers. 
input_dft='vdw-DF2'
vdw_corr='Grimme-D2'
Besides, did you used the rw86 gradient correction in exchange functional in your pseudopotential? I believe that pseudopotentials' exchange-correlation functional should be same with what you used in "input_dft" flag

With my best wishes,

     Mutlu.
------------------------------------------Dr. Mutlu ÇOLAKOĞULLARITrakya Universitesi Fen FakultesiFizik Bolumu22030 Merkez-Edirne-Turkiye
------------------------------

Message: 11
Date: Tue, 19 Aug 2014 11:28:12 +0200
From: Karim Elgammal 
Subject: [Pw_forum] Band Structure Calculation stops after certain
    number of    computing kpts
To: pw_forum at pwscf.org (mailto:pw_forum at pwscf.org)
Message-ID:
Content-Type: text/plain; charset="utf-8"

Dears;
I am calculating the band structure of graphene on top of SiO2 substrate
with water existing on top. I am using vdW-DF2 with Grimme-D2 correction.
the calculation stops at      Computing kpt #:    88
Application 2261953 exit signals: Killed

sure, I am doing my calculation on top of scf calculation
I am trying with paralelization levels in Quantum Esspresso as the
following:
aprun -n 720 -N 24 -d 1 pw.x -nimage 8 -ntg 8

and here is the input file:
&CONTROL
calculation = 'bands'
restart_mode='from_scratch'
tstress = .true.
tprnfor = .true.
prefix='SiO2GW'
pseudo_dir = './'
outdir = 'out/'
wf_collect=.true.
disk_io='low'
verbosity='high'
max_seconds=43200
/
&SYSTEM
ibrav = 0
celldm(1)=18.6500189224
nat = 154
ntyp = 4
nspin=1
ecutwfc =130.0
ecutrho =520.0
occupations='smearing'
smearing='mp'
degauss=0.003674931
input_dft='vdw-DF2'
vdw_corr='Grimme-D2'
/
&ELECTRONS
diagonalization='david'
conv_thr = 1.d-9
mixing_beta = 0.3
/
CELL_PARAMETERS {alat}
  0.0000000000  -1.0000000000  0.0000000000
  0.8660254038  0.5000000000  0.0000000000
  0.0000000000  0.0000000000  9.7979589712
ATOMIC_SPECIES
Si  28.086  Si_HSCV_PBE-1.0.UPF
O  15.9994 O_HSCV_PBE-1.0.UPF
H  1.00794 H_HSCV_PBE-1.0.UPF
C  12.011  C_HSCV_PBE-1.0.UPF
ATOMIC_POSITIONS {angstrom}
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Si  4.557833445  -2.629093644  11.406089991
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        0.0158728571    0.0158728571    0.0000000000    1.0
        0.0079364286    0.0079364286    0.0000000000    1.0
        0.0000000000    0.0000000000    0.0000000000    1.0

-- 
Thank you and Best Regards;
*Karim Elgammal*
PhD at KTH.
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