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 < [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/ > ********************************************************* >
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