[QE-users] Calculate the phonon of the same structure with different input form

2021-08-04 Thread zhenqing li
e very different QE version Program PHONON v.6.7MaX Compilation information 1) MKL/17.0.4 2) Intel_compiler/17.0.4 3) MPI/Intel/IMPI/2017.3.196 the input and output file https://expirebox.com/3niup zhenqing Li Tsinghua university

[QE-users] Calculate the phonon with breakdown with "from read_scf : error # 1 Reading PAW becsum"

2021-08-04 Thread zhenqing li
the input information is the same for scf.in and ph.in, except the pseudo potential. QE version Program PHONON v.6.7MaX Compilation information 1) MKL/17.0.4 2) Intel_compiler/17.0.4 3) MPI/Intel/IMPI/2017.3.196 the input and output file https://expirebox.com/ELXf3 zhenqing L