zhangjin

Dear Top Gun, They are useful. Thank you! Best, Jin On Fri, Nov 15, 2019 at 12:52 AM TOP GUN topngun@users.sourceforge.net wrote: https://doi.org/10.1016/j.physc.2019.05.003 https://doi.org/10.1007/s10948-019-5134-0 On Fri, Nov 15, 2019 at 12:46 PM zhangjin zhangjin225@users.sourceforge.net wrote: Dear Kay, Thank you for your explanation! Do you know are there any paper available to compare the electron-phonon coupling calculated from supercell and DFPT methods? It seems that most of the papers prefer...

Dear Kay, Thank you for your explanation! Do you know are there any paper available to compare the electron-phonon coupling calculated from supercell and DFPT methods? It seems that most of the papers prefer to use DFPT method to calculate electron-phonon coupling, I hardly see any of these paper using the supercell method to calculate the superconducting properties. Best regards, Jin On Thu, Nov 14, 2019 at 4:43 AM John Kay Dewhurst jkdewhurst@users.sourceforge.net wrote: Hi Jin, It should generate...

Dear ELk users, Does anyone know the theory behind calculating electron-phonon coupling using supercell method in ELK? I can't find the reference about calculating electron-phonon coupling using supercell method in the manual. I am curious that why the electron-phonon coupling calculation using supercell method is not available in Quantum espresso. It seems that only DFPT method for calculating electron-phonon coupling is available in Quantum espresso. Thank you! Best, Jin

Dear Kay, If on our cluster the enviroment OMP_NUM_THREADS=1, does this mean the OpenMP can not be used? Best, Jin

Dear Kay, If on our cluster the enviroment OMP_NUM_THREADS=1, does this mean the OpenMP can not be used? Best, Jin

Dear Elk users, When I optimized a tetragonal structure (tasks=2, latvopt=2), I fixed the volume of this tetragonal structure and only optimize the lattice vector. The unoptimized tetragonal structure has c/a>1. The optimized structure from ELK belong to c/a < 1 while the optimized structure from VASP and QE result belong to c/a>1. Then I perform the scf calculation (tasks=0) in ELK to construct the c/a ratio Vs. energy and the result show the lowest energy is at c/a>1 ratio. So now I am very confused...

Sorry, the "avec(:,:)=avec(:,:)+deltaststrain(:,:,istrain)" comes from straingkq.f90 instead of genstrain.f90.

Dear elk user, I read from the manul (Page 19 deltast tag) that the lattice vector after applying the strain is described as A--->(1+deltat * e_i)A However, when I read the genstrain.f90, I found the strined lattic vector is A--> A+deltat * e_i and it writes as ! compute the strained lattice vectors avec(:,:)=avec_(:,:)+deltast*strain(:,:,istrain) So I am wondering which expression is correct? Thank you! Best, Jin Zhang