[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}
Si 0.000000000 0.000000000 1.744551562 0 0 0
Si 6.091774024 0.000000000 10.359621007 0 0 0
Si 3.045887012 -5.275631059 6.052086285 0 0 0
Si 1.522943506 -7.913446589 7.128969965 0 0 0
Si 7.614717531 2.637815530 2.821435243 0 0 0
Si 4.557833445 -2.629093644 11.406089991
Si 7.614717531 -2.637815530 6.052086285 0 0 0
Si 4.568830518 2.637815530 1.744551562 0 0 0
Si 1.522943506 -2.637815530 10.359621007 0 0 0
Si 6.091774024 -5.275631059 7.128969965 0 0 0
Si 3.045887012 0.000000000 2.821435243 0 0 0
Si 0.355163280 -5.262717676 11.656816083
Si 7.614717531 2.637815530 6.052086285 0 0 0
Si 4.568830518 -2.637815530 1.744551562 0 0 0
Si 1.522943506 -7.913446589 10.359621007 0 0 0
Si 0.212234908 -0.380972467 11.962899172
Si 6.091774024 0.000000000 7.128969965 0 0 0
Si 3.045887012 -5.275631059 2.821435243 0 0 0
Si 3.045887012 0.000000000 6.052086285 0 0 0
Si 0.000000000 -5.275631059 1.744551562 0 0 0
Si 6.091774024 -5.275631059 10.359621007 0 0 0
Si 1.522943506 -2.637815530 7.128969965 0 0 0
Si 7.614717531 -2.637815530 2.821435243 0 0 0
Si 4.379449201 2.297241922 11.642389884
O 2.284415259 1.318907765 6.590528125 0 0 0
O 8.376189284 1.318907765 2.282993403 0 0 0
O 5.330302271 -3.956723294 10.898062847 0 0 0
O 7.614717531 2.637815530 4.436760764 0 0 0
O 4.568830518 -2.637815530 0.129226042 0 0 0
O 1.522943506 -7.913446589 8.744295486 0 0 0
O 8.376189284 3.956723294 2.282993403 0 0 0
O 5.330302271 -1.318907765 10.898062847 0 0 0
O 2.284415259 -6.594538824 6.590528125 0 0 0
O 0.000000000 -7.913446589 6.590528125 0 0 0
O 6.091774024 2.637815530 2.282993403 0 0 0
O 3.045887012 -2.637815530 10.898062847 0 0 0
O 6.853245778 3.956723294 6.590528125 0 0 0
O 3.807358765 -1.318907765 2.282993403 0 0 0
O 0.761471753 -6.594538824 10.898062847 0 0 0
O 3.045887012 0.000000000 4.436760764 0 0 0
O 0.000000000 -5.275631059 0.129226042 0 0 0
O 6.091774024 -5.275631059 8.744295486 0 0 0
O 6.853245778 -3.956723294 6.590528125 0 0 0
O 3.807358765 1.318907765 2.282993403 0 0 0
O 0.761471753 -3.956723294 10.898062847 0 0 0
O 1.522943506 0.000000000 2.282993403 0 0 0
O 7.614717531 0.000000000 10.898062847 0 0 0
O 4.568830518 -5.275631059 6.590528125 0 0 0
O 6.853245778 -1.318907765 6.590528125 0 0 0
O 3.807358765 -6.594538824 2.282993403 0 0 0
O 0.761471753 -1.318907765 10.898062847 0 0 0
O 0.000000000 0.000000000 0.129226042 0 0 0
O 6.091774024 0.000000000 8.744295486 0 0 0
O 3.045887012 -5.275631059 4.436760764 0 0 0
O 6.853245778 1.318907765 6.590528125 0 0 0
O 3.807358765 -3.956723294 2.282993403 0 0 0
O 0.761471753 -9.232354354 10.898062847 0 0 0
O 4.568830518 0.000000000 6.590528125 0 0 0
O 1.522943506 -5.275631059 2.282993403 0 0 0
O 7.614717531 -5.275631059 10.898062847 0 0 0
O 8.376189284 -3.956723294 2.282993403 0 0 0
O 5.330302271 1.318907765 10.898062847 0 0 0
O 2.284415259 -3.956723294 6.590528125 0 0 0
O 7.614717531 -2.637815530 4.436760764 0 0 0
O 4.568830518 2.637815530 0.129226042 0 0 0
O 1.522943506 -2.637815530 8.744295486 0 0 0
O 2.284415259 -1.318907765 6.590528125 0 0 0
O 8.376189284 -1.318907765 2.282993403 0 0 0
O 5.330302271 -6.594538824 10.898062847 0 0 0
O 0.000000000 -2.637815530 6.590528125 0 0 0
O 6.091774024 -2.637815530 2.282993403 0 0 0
O 3.045887012 -7.913446589 10.898062847 0 0 0
C 0.000000000000000 0.000000000000000 14.65749308700000 0 0 0
C 2.136736928132997 -1.233645640645000 14.65749308700000 0 0 0
C 0.000000000000000 -2.467291281290000 14.65749308700000 0 0 0
C 6.410210784398992 -3.700936921935000 14.65749308700000 0 0 0
C 4.273473856265994 -4.934582562580001 14.65749308700000 0 0 0
C 2.136736928132997 -6.168228203225000 14.65749308700000 0 0 0
C 0.000000000000000 -7.401873843870000 14.65749308700000 0 0 0
C 6.410210784398992 -1.233645640645001 14.65749308700000 0 0 0
C 4.273473856265994 -2.467291281290001 14.65749308700000 0 0 0
C 4.273473856265994 -0.000000000000001 14.65749308700000 0 0 0
C 0.000000000000000 -4.934582562580000 14.65749308700000 0 0 0
C 6.410210784398992 1.233645640644999 14.65749308700000 0 0 0
C 2.136736928132997 -3.700936921935001 14.65749308700000 0 0 0
C 6.410210784398992 3.700936921934999 14.65749308700000 0 0 0
C 4.273473856265994 2.467291281289999 14.65749308700000 0 0 0
C 2.136736928132997 1.233645640645000 14.65749308700000 0 0 0
C 0.712245642710999 -1.233645640645000 14.65749308700000 0 0 0
C 2.848982570843996 -2.467291281290001 14.65749308700000 0 0 0
C 0.712245642710999 -3.700936921935000 14.65749308700000 0 0 0
C 7.122456427109990 -4.934582562580003 14.65749308700000 0 0 0
C 4.985719498976994 -6.168228203225000 14.65749308700000 0 0 0
C 2.848982570843996 -7.401873843870002 14.65749308700000 0 0 0
C 0.712245642710999 -8.635519484515001 14.65749308700000 0 0 0
C 7.122456427109990 -2.467291281290002 14.65749308700000 0 0 0
C 4.985719498976994 -3.700936921935000 14.65749308700000 0 0 0
C 4.985719498976994 -1.233645640645001 14.65749308700000 0 0 0
C 0.712245642710999 -6.168228203225000 14.65749308700000 0 0 0
C 7.122456427109990 -0.000000000000002 14.65749308700000 0 0 0
C 2.848982570843996 -4.934582562580001 14.65749308700000 0 0 0
C 7.122456427109990 2.467291281289998 14.65749308700000 0 0 0
C 4.985719498976994 1.233645640645000 14.65749308700000 0 0 0
C 2.848982570843996 -0.000000000000001 14.65749308700000 0 0 0
O 4.568830518336498 -2.637815529643356 17.90749308699999 0 0 0
H 5.325830518336498 -2.051815529643356 17.90749308699999 0 0 0
H 3.811830518336498 -2.051815529643356 17.90749308699999 0 0 0
O 4.568830518336506 2.637815529643356 17.90749308699999 0 0 0
H 5.325830518336506 3.223815529643356 17.90749308699999 0 0 0
H 3.811830518336506 3.223815529643356 17.90749308699999 0 0 0
O 0.000000000000000 -5.275631059286711 17.90749308699999 0 0 0
H 0.757000000000000 -4.689631059286711 17.90749308699999 0 0 0
H -0.757000000000000 -4.689631059286711 17.90749308699999 0 0 0
C 0.000000000000000 0.000000000000000 96.00000000000000 0 0 0
C 2.136736928132997 -1.233645640645000 96.00000000000000 0 0 0
C 0.000000000000000 -2.467291281290000 96.00000000000000 0 0 0
C 6.410210784398992 -3.700936921935000 96.00000000000000 0 0 0
C 4.273473856265994 -4.934582562580001 96.00000000000000 0 0 0
C 2.136736928132997 -6.168228203225000 96.00000000000000 0 0 0
C 0.000000000000000 -7.401873843870000 96.00000000000000 0 0 0
C 6.410210784398992 -1.233645640645001 96.00000000000000 0 0 0
C 4.273473856265994 -2.467291281290001 96.00000000000000 0 0 0
C 4.273473856265994 -0.000000000000001 96.00000000000000 0 0 0
C 0.000000000000000 -4.934582562580000 96.00000000000000 0 0 0
C 6.410210784398992 1.233645640644999 96.00000000000000 0 0 0
C 2.136736928132997 -3.700936921935001 96.00000000000000 0 0 0
C 6.410210784398992 3.700936921934999 96.00000000000000 0 0 0
C 4.273473856265994 2.467291281289999 96.00000000000000 0 0 0
C 2.136736928132997 1.233645640645000 96.00000000000000 0 0 0
C 0.712245642710999 -1.233645640645000 96.00000000000000 0 0 0
C 2.848982570843996 -2.467291281290001 96.00000000000000 0 0 0
C 0.712245642710999 -3.700936921935000 96.00000000000000 0 0 0
C 7.122456427109990 -4.934582562580003 96.00000000000000 0 0 0
C 4.985719498976994 -6.168228203225000 96.00000000000000 0 0 0
C 2.848982570843996 -7.401873843870002 96.00000000000000 0 0 0
C 0.712245642710999 -8.635519484515001 96.00000000000000 0 0 0
C 7.122456427109990 -2.467291281290002 96.00000000000000 0 0 0
C 4.985719498976994 -3.700936921935000 96.00000000000000 0 0 0
C 4.985719498976994 -1.233645640645001 96.00000000000000 0 0 0
C 0.712245642710999 -6.168228203225000 96.00000000000000 0 0 0
C 7.122456427109990 -0.000000000000002 96.00000000000000 0 0 0
C 2.848982570843996 -4.934582562580001 96.00000000000000 0 0 0
C 7.122456427109990 2.467291281289998 96.00000000000000 0 0 0
C 4.985719498976994 1.233645640645000 96.00000000000000 0 0 0
C 2.848982570843996 -0.000000000000001 96.00000000000000 0 0 0
O 4.568830518336498 -2.637815529643356 92.75000000000000 0 0 0
H 5.325830518336498 -2.051815529643356 92.75000000000000 0 0 0
H 3.811830518336498 -2.051815529643356 92.75000000000000 0 0 0
O 4.568830518336506 2.637815529643356 92.75000000000000 0 0 0
H 5.325830518336506 3.223815529643356 92.75000000000000 0 0 0
H 3.811830518336506 3.223815529643356 92.75000000000000 0 0 0
O 0.000000000000000 -5.275631059286711 92.75000000000000 0 0 0
H 0.757000000000000 -4.689631059286711 92.75000000000000 0 0 0
H -0.757000000000000 -4.689631059286711 92.75000000000000 0 0 0
K_POINTS crystal
100
0.0000000000 0.0000000000 0.0000000000 1.0
0.0138888889 0.0000000000 0.0000000000 1.0
0.0277777778 0.0000000000 0.0000000000 1.0
0.0416666667 0.0000000000 0.0000000000 1.0
0.0555555556 0.0000000000 0.0000000000 1.0
0.0694444444 0.0000000000 0.0000000000 1.0
0.0833333333 0.0000000000 0.0000000000 1.0
0.0972222222 0.0000000000 0.0000000000 1.0
0.1111111111 0.0000000000 0.0000000000 1.0
0.1250000000 0.0000000000 0.0000000000 1.0
0.1388888889 0.0000000000 0.0000000000 1.0
0.1527777778 0.0000000000 0.0000000000 1.0
0.1666666667 0.0000000000 0.0000000000 1.0
0.1805555556 0.0000000000 0.0000000000 1.0
0.1944444444 0.0000000000 0.0000000000 1.0
0.2083333333 0.0000000000 0.0000000000 1.0
0.2222222222 0.0000000000 0.0000000000 1.0
0.2361111111 0.0000000000 0.0000000000 1.0
0.2500000000 0.0000000000 0.0000000000 1.0
0.2638888889 0.0000000000 0.0000000000 1.0
0.2777777778 0.0000000000 0.0000000000 1.0
0.2916666667 0.0000000000 0.0000000000 1.0
0.3055555556 0.0000000000 0.0000000000 1.0
0.3194444444 0.0000000000 0.0000000000 1.0
0.3333333333 0.0000000000 0.0000000000 1.0
0.3472222222 0.0000000000 0.0000000000 1.0
0.3611111111 0.0000000000 0.0000000000 1.0
0.3750000000 0.0000000000 0.0000000000 1.0
0.3888888889 0.0000000000 0.0000000000 1.0
0.4027777778 0.0000000000 0.0000000000 1.0
0.4166666667 0.0000000000 0.0000000000 1.0
0.4305555556 0.0000000000 0.0000000000 1.0
0.4444444444 0.0000000000 0.0000000000 1.0
0.4583333333 0.0000000000 0.0000000000 1.0
0.4722222222 0.0000000000 0.0000000000 1.0
0.4861111111 0.0000000000 0.0000000000 1.0
0.5000000000 0.0000000000 0.0000000000 1.0
0.4920633333 0.0158728571 0.0000000000 1.0
0.4841266667 0.0317457143 0.0000000000 1.0
0.4761900000 0.0476185714 0.0000000000 1.0
0.4682533333 0.0634914286 0.0000000000 1.0
0.4603166667 0.0793642857 0.0000000000 1.0
0.4523800000 0.0952371429 0.0000000000 1.0
0.4444433333 0.1111100000 0.0000000000 1.0
0.4365066667 0.1269828571 0.0000000000 1.0
0.4285700000 0.1428557143 0.0000000000 1.0
0.4206333333 0.1587285714 0.0000000000 1.0
0.4126966667 0.1746014286 0.0000000000 1.0
0.4047600000 0.1904742857 0.0000000000 1.0
0.3968233333 0.2063471429 0.0000000000 1.0
0.3888866667 0.2222200000 0.0000000000 1.0
0.3809500000 0.2380928571 0.0000000000 1.0
0.3730133333 0.2539657143 0.0000000000 1.0
0.3650766667 0.2698385714 0.0000000000 1.0
0.3571400000 0.2857114286 0.0000000000 1.0
0.3492033333 0.3015842857 0.0000000000 1.0
0.3412666667 0.3174571429 0.0000000000 1.0
0.3333300000 0.3333300000 0.0000000000 1.0
0.3253935714 0.3253935714 0.0000000000 1.0
0.3174571429 0.3174571429 0.0000000000 1.0
0.3095207143 0.3095207143 0.0000000000 1.0
0.3015842857 0.3015842857 0.0000000000 1.0
0.2936478571 0.2936478571 0.0000000000 1.0
0.2857114286 0.2857114286 0.0000000000 1.0
0.2777750000 0.2777750000 0.0000000000 1.0
0.2698385714 0.2698385714 0.0000000000 1.0
0.2619021429 0.2619021429 0.0000000000 1.0
0.2539657143 0.2539657143 0.0000000000 1.0
0.2460292857 0.2460292857 0.0000000000 1.0
0.2380928571 0.2380928571 0.0000000000 1.0
0.2301564286 0.2301564286 0.0000000000 1.0
0.2222200000 0.2222200000 0.0000000000 1.0
0.2142835714 0.2142835714 0.0000000000 1.0
0.2063471429 0.2063471429 0.0000000000 1.0
0.1984107143 0.1984107143 0.0000000000 1.0
0.1904742857 0.1904742857 0.0000000000 1.0
0.1825378571 0.1825378571 0.0000000000 1.0
0.1746014286 0.1746014286 0.0000000000 1.0
0.1666650000 0.1666650000 0.0000000000 1.0
0.1587285714 0.1587285714 0.0000000000 1.0
0.1507921429 0.1507921429 0.0000000000 1.0
0.1428557143 0.1428557143 0.0000000000 1.0
0.1349192857 0.1349192857 0.0000000000 1.0
0.1269828571 0.1269828571 0.0000000000 1.0
0.1190464286 0.1190464286 0.0000000000 1.0
0.1111100000 0.1111100000 0.0000000000 1.0
0.1031735714 0.1031735714 0.0000000000 1.0
0.0952371429 0.0952371429 0.0000000000 1.0
0.0873007143 0.0873007143 0.0000000000 1.0
0.0793642857 0.0793642857 0.0000000000 1.0
0.0714278571 0.0714278571 0.0000000000 1.0
0.0634914286 0.0634914286 0.0000000000 1.0
0.0555550000 0.0555550000 0.0000000000 1.0
0.0476185714 0.0476185714 0.0000000000 1.0
0.0396821429 0.0396821429 0.0000000000 1.0
0.0317457143 0.0317457143 0.0000000000 1.0
0.0238092857 0.0238092857 0.0000000000 1.0
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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