[Pw_forum] nscf error

[SRKC Sharma Yamijala]

Dear all,

I am running an nscf calculation for BaRuO3. I need to do the calculation
on a dense mesh and I am doing it with 12*12*12 mesh. Calculation is
stopping without error after 1058 k-points. I tried several times. Each
time it is stopping exactly at this point.

The only error is related to mpirun. Can anybody guide me in this regard.

mpirun.openmpi: killing job...

--------------------------------------------------------------------------
mpirun.openmpi noticed that process rank 0 with PID 25421 on node viper6
exited on signal 0 (Unknown signal 0).
--------------------------------------------------------------------------
forrtl: error (78): process killed (SIGTERM)

Stack trace terminated abnormally.
forrtl: error (78): process killed (SIGTERM)

Here is my input file.

 &CONTROL
                       title = 'baruo3_6H' ,
                 calculation = 'nscf' ,
                restart_mode = 'restart' ,
                      outdir = './tmp/' ,
                  pseudo_dir = '/home/dasari/chaitanya/ARuO3/'
                      prefix = 'baruo3_6H' ,
                   verbosity = 'high' ,
 /
 &SYSTEM
                       ibrav = 0,
                         nat = 30,
                        ntyp = 8,
                        nbnd = 138,
                     ecutwfc = 80 ,
                     ecutrho = 640,
                       nosym = .true.
                       noinv = .true.
                 occupations = 'smearing' ,
                     degauss = 0.01,
                    smearing = 'marzari-vanderbilt' ,
 /
 &ELECTRONS
            electron_maxstep = 150,
                    conv_thr = 1.D-6 ,
                 mixing_beta = 0.3 ,
 /

ATOMIC_SPECIES
   Ru1   101.0700 Ru.pbe-n-van.UPF
   Ru2   101.0700 Ru.pbe-n-van.UPF
   Ru3   101.0700 Ru.pbe-n-van.UPF
   Ru4   101.0700 Ru.pbe-n-van.UPF
   Ru5   101.0700 Ru.pbe-n-van.UPF
   Ru6   101.0700 Ru.pbe-n-van.UPF
    O   15.99940  O.pbe-n-rrkjus_psl.0.1.UPF
   Ba   137.3270 Ba.pbe-nsp-van.UPF

CELL_PARAMETERS (angstrom)
   5.780085065   0.000000000   0.000000000
  -2.890042533   5.005700499   0.000000000
   0.000000000  -0.000000000  14.390388777

ATOMIC_POSITIONS (angstrom)
Ba       0.000000000   0.000000000   3.597620256
Ba      -0.000000000   3.337133666   1.261385694
Ru1      0.000000000  -0.000000000   0.000010824
Ru2     -0.000000000   3.337133666   9.507781881
O        2.889929794   0.051561070   3.597585805
O        2.890175578   3.357534669   1.177259417
Ba      -0.000000000  -0.000000000  10.792804014
Ba       2.890042533   1.668566833   8.456563119
Ba      -0.000000000   3.337133666   5.933816565
Ba       2.890042533   1.668566833  13.128989623
Ru3      0.000000000   0.000000000   7.195197992
Ru4      2.890042533   1.668566833   2.312583799
Ru5     -0.000000000   3.337133666  12.077794997
Ru6      2.890042533   1.668566833   4.882588360
O        1.400317918   2.528529609  10.792794840
O        4.290466964   2.476972086   3.597585805
O        0.000112703   4.954146585  10.792794840
O        1.489730830   2.477167342   3.597585805
O       -1.400430611   2.528724803  10.792794840
O       -1.462626683   4.181735060   8.372457146
O        1.427286958   0.824198140   1.177259417
O       -0.000132918   1.648161107   8.372457146
O        4.352665062   0.823967699   1.177259417
O        1.462759601   4.181504840   8.372457146
O        1.427283972   0.824196225   6.017937372
O       -0.000132955   1.648163260  13.213132136
O        4.352668214   0.823966071   6.017937372
O        1.462757755   4.181503731  13.213132136
O        2.890175413   3.357538213   6.017937372
O       -1.462624800   4.181734016  13.213132136

K_POINTS crystal
1728
.....1728 K points generated using k-mesh.pl will follow from here

Thanking you for your help,
Sincerely,
Sharma.





********************************************************
*Chaitanya Sharma,*
*Prof. Pati'*s group,
Chemistry and Physics Materials unit,
JNCASR, BANGLORE,
Lab:: (080-2208) 2581, 2809
https://sites.google.com/site/sharmasrkcyamijala/
*********************************************************
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