[Pw_forum] Calculation is crashing without any error message

On Dec 27, 2009, at 15:15 , Dimpy Sharma wrote: > ecutwfc = 35 > ecutrho = 120 > ecutrho should be >= 4*ecutwfc --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222

[Pw_forum] A question about force constants calculation output

On Dec 30, 2009, at 19:16 , Zhen Huang wrote: > ph.x calculation generated files alas.dynX where X goes from 0 to 8. > In the file alas.dyn0 it gives the k points. Seems in the other > dynX files > for example .dyn1 it gives force constants of q=(0.0, 0.0, 0.0) > and .dyn2 > gives force

[Pw_forum] Error: bfgs history already reset at previous step

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[Pw_forum] Band structure calculation from geometry optimization output files.

Dear Mohnish, Look at the examples 1 and 5 from espresso*/examples/ directory for details of band structure calculations. Regards, Madhura. > Dear PWSCF users, > >I have done geometry optimization for thin films of different systems. > Now I want to calculate the band structure of the

[Pw_forum] Band structure calculation from geometry optimization output files.

0.176 K_POINTS (automatic) 7 7 1 1 1 1 -- Mohnish Pandey Y6927262,4th Year dual degree student, Department of Chemical Engineering, IIT KANPUR 09235721300 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachment

[Pw_forum] internal parameter 'u'

Dear Kajal, --- On Tue, 1/5/10, kajal jindal wrote: > how can I determine the value of internal parameter 'u',which > characterizes the length of the bond parallel to c-axis, in hexagonal > wurtzite structure .. It is quite simple: u = 0.25 + 1./3/(c/a)^2} Bests, Eyvaz.