Dear pwscf users
Recently I am calculating a system that needs to consider SOC, I use the Norm
conservation pseudopotential with full relativistic, when I run vc-relax, I
have such kind error:
Initial potential from superposition of free atoms
starting charge 103.98524, renormalised to 104.00000
Starting wfcs are 66 randomized atomic wfcs + 94 random
wfcs
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine cdiaghg (159):
eigenvectors failed to converge
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
But when I add:
noncolin = .true.
lspinorb = .true.
in the input file, the error will disappear and the program can run normally,
however, SOC will be considered in this way in vc-relax. I notice that SOC is
not supported in structural optimization. I want to know how to use the Norm
conservation pseudopotential with full relativistic for structural optimization?
Thanks in advance,
Dongze fan
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