A bug in a spin-orbit coupling calculation, with nspden = 1
Posted: Tue Apr 07, 2015 12:01 pm
Dear all,
Recntly, I meet a bug in a band structure calculation of rare earth compound, in which the DFT+U method is used. The problem is related to the spin-orbit coupling.
The bug message is shown as following:
invalid sizes for noccmmp !
src_file: m_pawdij.F90
src_line: 3500
...
My input files related the spin-orbit coupling is:
nsppol 1
nspden 1
nspinor 2
pawspnorb 1
If necessary, I can provide the detailed input files.
Thanks for the help and time.
Yongchao Jia
Recntly, I meet a bug in a band structure calculation of rare earth compound, in which the DFT+U method is used. The problem is related to the spin-orbit coupling.
The bug message is shown as following:
invalid sizes for noccmmp !
src_file: m_pawdij.F90
src_line: 3500
...
My input files related the spin-orbit coupling is:
nsppol 1
nspden 1
nspinor 2
pawspnorb 1
If necessary, I can provide the detailed input files.
Thanks for the help and time.
Yongchao Jia