[Pw_forum] ecut dependence of symmetry operations(?)

This may sound a bit cryptic, and I leave it as such on purpose. You will > find much more about this issue by browsing the archives of this mailing > list. Hope this helps - SB > > On Jan 5, 2010, at 12:24 PM, Madhura Marathe wrote: > >> Dear all, >> >> While perf

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

; Ag 0.0 0.0 0.176 > Ag 0. 0. 0.176 > Ag 0. 0. 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 >

[Pw_forum] ecut dependence of symmetry operations(?)

Thanks Kun Yin and Lorenezo. I checked the output files and saw the warnings related to FFT at the start of the output file for which I get less number of symmetry operations. Best wishes for new year, Madhura. > Quoting Madhura Marathe : >> Dear all, >> >> While p

[Pw_forum] simulated STM image

. Is that reasonable process? Or there are some problems with that which I can not see? Thanks once again. Madhura. > > On Dec 10, 2009, at 14:34 , Madhura Marathe wrote: > >> 1) The option of 'stm_wfc_matching' is not working [...] why >> was that disabled? > > because i

[Pw_forum] simulated STM image

find it? Thanks and regards, Madhura. -- Madhura Marathe, PhD student, TSU, JNCASR, Bangalore. India. Phone No: +91-80-22082835

[Pw_forum] DOS and pDOS parallelization

s? >> >> >> >> Thanks for reading this long mail patiently, but I need to clarify on >> >> these points before I can start with bigger systems. >> >> Sincerely, >> >> Madhura. >> >> >> >> >> >> >&g

[Pw_forum] DOS and pDOS parallelization

cks to ascertain these? If yes, what sort of tests? Thanks for reading this long mail patiently, but I need to clarify on these points before I can start with bigger systems. Sincerely, Madhura. -- Madhura Marathe, PhD student, TSU, JNCASR, Bangalore. India. Phone No: +91-80-22082835

[Pw_forum] conv_thr for forces for relaxing ions

% of the total (and hopefully is not > completely wrong). > Hope this helps, > stefano de Gironcoli -SISSA and DEMOCRITOS > > Madhura Marathe wrote: >> Dear all, >> >> During one of the ionic relaxation calculations, I got the error >> message, >> "

[Pw_forum] conv_thr for forces for relaxing ions

e conv_thr and re-run the whole calculation? Thanks for the help, Madhura. -- Madhura Marathe, PhD student, TSU, JNCASR, Bangalore. India. Phone No: +91-80-22082835

[Pw_forum] About PWgui-4.0 and XCrySDen

_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Madhura Marathe, PhD student, TSU, JNCASR, Bangalore. India.