what nobody
else has thought"
Albert Szent-Gyorgi
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Dear Prof. Blaha and Wien2k users
> In standard Wien2k this is collinear.
> However, we also have a noncollinear version WIENNCM (see www.wien2k.at;
> reg_user section)
>
>> My name is Chikashi Suzuki, from Japan Atomic Energy Agency.
>> I am running wien version WIEN2k 10.1.
>
Thnak you for reps
As I said:
First you have to "restore_lapw" the PBE calculation and run at least
ONE cycle using PBE.
Then switch to mBJ and do one cycle (-i 1). Do you get NaNs ? does it
run through ? What is :DIS in case.scf ?
It could be that due to the vaccum region, grad rho/rho is unphysical,
then do
Have you tried another (simple) case, like Si, ?
Do again a PBE calculation until self-consistency. Once there is a
problem with mBJ, one cannot easily recover since the mBJ potential
depends on the potential of the previous iteration.
Change mixing in case.inm to PRATT with mixing 0.03
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