A bug in a spin-orbit coupling calculation, with nspden = 1

[yongchao.jia]

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

[jzwanzig]

I think you are trying to force abinit to use spin orbit coupling in a way that is inconsistent with the LDA+U calculation. Try removing the nspden, nsppol, and nspinor variables from your input file, but leave the pawspnorb and usepawu parts and see how it goes. If you still have trouble, post or send me the input file and also which version of abinit you are using.