Search found 5 matches

by chendix
Tue Aug 01, 2023 10:46 am
Forum: Running the code
Topic: About DOS Difference Related to Eigenvalues Readin
Replies: 0
Views: 36268

About DOS Difference Related to Eigenvalues Readin

Dear Friends, I was doing a compare calculation of the same set of system. Firstly I did the calculation with Wannierize = .true., then I replaced the input file with Wannierize = .false. and eig_read = .true. to readin a set of prefix.eig from former Wannierized file. However, there are around 3% d...
by chendix
Tue Feb 14, 2023 6:50 pm
Forum: General discussion
Topic: phonon dispersion projected on each atom
Replies: 3
Views: 13855

Re: phonon dispersion projected on each atom

Hi Yipeng, The phonon projections on each atom are the eigenvectors of dynamical matrix. These informations could be extracted from matdyn.modes, a normal output from matdyn.x as a result of diagonalization of the dynamical matrix. It reads like this: diagonalizing the dynamical matrix ... q = 0.000...
by chendix
Thu Feb 09, 2023 6:44 pm
Forum: General discussion
Topic: Calculation of a2F and lambda with Hnm(R)
Replies: 3
Views: 12926

Re: Calculation of a2F and lambda with Hnm(R)

Dear Chendix: .., I'm replacing the hr.dat file and .eig file with my modified Hamiltonians and eigenvalues. However, after I fed the modified hr.dat and .eig files into EPW ... How did you feed them into EPW? The correct way is to (1) perform scf, nscf, phonon calculations with external fields, (2...
by chendix
Wed Feb 01, 2023 9:21 pm
Forum: General discussion
Topic: Calculation of a2F and lambda with Hnm(R)
Replies: 3
Views: 12926

Re: Calculation of a2F and lambda with Hnm(R)

As a follow up of this question, I'm replacing the hr.dat file and .eig file with my modified Hamiltonians and eigenvalues. However, after I fed the modified hr.dat and .eig files into EPW, it grows stranger to the original band structure when the external potential increases. 0.00.png 1.00.png From...
by chendix
Thu Dec 29, 2022 11:36 pm
Forum: General discussion
Topic: Calculation of a2F and lambda with Hnm(R)
Replies: 3
Views: 12926

Calculation of a2F and lambda with Hnm(R)

Dear Friends, I'm a newcomer to the EPW calculation, so I apologize if my question is too generic. I have a series of Hamiltonians Hnm ( R ) of a hydride in the same set of MLWF basis under different external fields. Now I'm searching on how to calculate the Eliashberg function a2F and e-ph coupling...