[Pw_forum] nscf error

[Paolo Giannozzi]

On Wed, 2015-04-15 at 12:38 +0430, Mojtaba Mirseraji wrote:

> You should increase the "ecutwfc" and "ecutrho", I think that this is
> sufficient !!!!!

very unlikely. Errors like the one below are typically due to
insufficient memory. Increasing ecutwfc and ecutrho from their
already very large values will only make memory usage worse

Paolo

> Try it, I hope to solve this problem.
> 
> Regards
> 
> Mojtaba Mirseraji
> Ph.D. Candidate
> Theoretical Condensed Matter Physics
> Arak Univ.
> I.R.IRAN
> 
> On 4/14/15, 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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-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222