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 <[email protected]> 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/ > > ********************************************************* > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
