[Pw_forum] nscf error

[SRKC Sharma Yamijala]

Dear all,

Thank you for your comments. Due to the low disk space, I couldn't succeed
in running the calculations with disk_io=medium. But, when decreasing the
cutoff (to 50) or k-points I am able to complete the calculations.

Thanks for your suggestions,
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/
*********************************************************

On Tue, Apr 14, 2015 at 9:55 PM, SRKC Sharma Yamijala <
sharmajncasr at gmail.com> wrote:

> 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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