Dear Prof. Paulatto Sir, Thanks for your prompt response. As i have tried to increased the ecutrho=1020 (approx 16 times larger) and run with nrXX and nr1sXX as above setting it is working. But If i was trying to do calculation without nrXX at ecutrho=1020, same error occurred. That's why i have used the nrXX with doubt of such hard grid value and so high ecutrho :((
On Sat, Apr 6, 2013 at 3:50 PM, Lorenzo Paulatto < lorenzo.paulatto at impmc.upmc.fr> wrote: > On 04/06/2013 08:01 AM, Bramha Pandey wrote: > > ecutwfc = 65, > > ecutrho= 720, > > nr1=120, nr2=120, nr3=120, >>>>firstly i have taken it 80x80x80 > > nr1s=100, nr2s=100, nr3s=100, >>> and 40x40x40 but same error > > Dear Bramha, > why are you setting the nrXX parameters by hand? Normally they are > determined by ecutwfc and ecutrho; it is not necessary to specify them > unless you are missing some symmetry operation, and even then only as > little as possible. > The values yuou are (were) setting are 3 (2) times larger than the > default.. > > Does the code work properly if you let nrXX alone? > > best > > -- > Dr. Lorenzo Paulatto > IdR @ IMPMC -- CNRS & Universit? Paris 6 > phone: +33 (0)1 44275 084 / skype: paulatz > www: http://www-int.impmc.upmc.fr/~paulatto/ > mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Thanks and Regards Bramha Prasad Pandey Indian School of Mines(ISM) Dhanbad, INDIA. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130406/e0152307/attachment.html
