[Wien] density matrix is not positive

[Fan]

Thank you for your reply, Prof. Blaha. In fact, when I change parameters in
inorb, I always do 'rm case.dmat*' and 'rm case.vorb*' , so I think it
should not be the problem. But I do value your suggestions, so I started a
new session, only used the struct file of Nd4Ni3O8 which is attached here,
and then
init_lapw -b -rkmax 7.5 -numk 2000 -sp -vxc 5 -lvns 6
create inorb and indm by copying them from templates and modify them
accordingly
runsp_lapw -p -orb -i 200 -ec 0.0001 -cc 0.001 -NI
during the scf cycle, QTL-B warning appeared, but the value was very small
(2~3, still could be a trouble?), the density matrix warnings appeared at
about the 20th cycle and persisted.

With regards.

Fan
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