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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...
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...
- Wed Apr 03, 2019 10:52 am
- Forum: Pseudopotentials and PAW datasets
- Topic: Pseudopotentials
- Replies: 1
- Views: 605
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...
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