Search found 6 matches

by wlsong
Mon Jun 10, 2019 4:06 am
Forum: Response calculations
Topic: DFPT
Replies: 3
Views: 540

Re: DFPT

I am caculating a poscar containing C.N,O H.when i was caculating its response ,its err as my lastest poster. # Definition of lattice parameters #******************************** acell 4.6785467407E+00 4.6785465952E+00 5.4240539143E+01 rprim 9.9979825533E-01 1.3096122241E-02 -1.5229583441E-02 -4.885...
by wlsong
Sat May 25, 2019 11:37 am
Forum: Response calculations
Topic: DFPT
Replies: 3
Views: 540

DFPT

hello,thank you for your attension!my error as follows: getshell : BUG - The calculated weights do not solve the linear system for all k-points. Action: contact ABINIT group (please attach the output of `abinit -b`) --- !BUG src_file: m_getshell.F90 src_line: 653 mpi_rank: 0 message: | There is a pr...
by wlsong
Wed Apr 03, 2019 10:52 am
Forum: Pseudopotentials and PAW datasets
Topic: Pseudopotentials
Replies: 1
Views: 605

Pseudopotentials

I am repeating the calculations on this paper:Raman scattering intensities in BaTiO3 and PbTiO3 prototypical ferroelectrics from density functional theory. Highly transferable Teter pseudopotentials were Mentioned in the literature,But in my bag some pseudopotential I do not know how to choose and c...
by wlsong
Wed Apr 03, 2019 10:38 am
Forum: Response calculations
Topic: DFPT [SOLVED]
Replies: 4
Views: 682

Re: DFPT [SOLVED]

Thank you very much, I have solved my problem. :P :P
by wlsong
Mon Apr 01, 2019 3:39 pm
Forum: Response calculations
Topic: DFPT [SOLVED]
Replies: 4
Views: 682

Re: DFPT [SOLVED]

Hello. Thank you very much for your reply. I really count the ion system. I am repeating the literature to calculate the phonon spectrum of barium titanate. There is a split in the literature, I think it should be a parameter to split
by wlsong
Mon Apr 01, 2019 4:35 am
Forum: Response calculations
Topic: DFPT [SOLVED]
Replies: 4
Views: 682

DFPT [SOLVED]

Which parameter is added to the LO-TO split when calculating the phonon spectrum? :)