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

Karim Elgammal egkarim at gmail.com
Tue Aug 19 11:28:12 CEST 2014


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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