Search found 3 matches
- Fri Sep 09, 2011 8:51 am
- Forum: Response calculations
- Topic: The dfpt scale
- Replies: 2
- Views: 3712
The dfpt scale
Hi, I just use abinit's dfpt to calculate phonon's structure.But I don't know the scale of dfpt. I want to know the relationship between the atom numbers N of cell and the calculation time. However I don't know how large size of cell I can calculate. Can you help me ? Thanks!
- Mon Apr 11, 2011 8:35 am
- Forum: Response calculations
- Topic: Bad phonon structure of graphene
- Replies: 1
- Views: 3061
Bad phonon structure of graphene
Dear all, I just use abinit to calculate graphene's electron-phonon interaction. The detail data of GS+RF is: ndtset 26 # DATASET 1:make GS_SCF wavefunctions and density kptopt1 1 prtwf1 1 prtden1 1 tolvrs1 1.0d-20 getwfk1 0 rfphon1 0 nqpt1 0 # DATASET 2-26:make a RF calculation and get gkk and ddb ...
- Mon Feb 28, 2011 1:57 pm
- Forum: Response calculations
- Topic: How to choose the"elphsmear""a2fsmear" in anaddb
- Replies: 3
- Views: 3594
Re: How to choose the"elphsmear""a2fsmear" in anaddb
The negative value comes from the Fourier transform interpolation of the linewidths... they are unphysical I agree. They come from the rapid variation of the e-p linewidths with q, which is not smooth and sinusoidal (ie easily FT-able) You can try playing with ep_doscalprod - if you do the scalar p...