You should probably repeat this.
I can hardly believe that changing alpha to 0.1 makes the orbital moment
exactly zero. Even plain GGA should give you some moment (at least as
some spin-moment is still present)
Dear Peter
thanks for your reply
Maybe you forgot to add -so for the
Dear Peter
You should probably repeat this.
what's your purpose?
I must repeat which calculations? scf or lapwdm?
I can hardly believe that changing alpha to 0.1 makes the orbital moment
exactly zero. Even plain GGA should give you some moment
why do you have this believe?
base on my results?
Make any magnetic calculation with a finite spin moment and spin-orbit
in any DFT approximation.
It will give you a non-zero orbital moment.
Maybe you have made an error in some input file.
On 12/09/2013 01:26 PM, Majid Yazdani wrote:
Dear Peter
You should probably repeat this.
what's
Dear Shahrbano,
Do you think that the intermediate is necessary? By transition I meant
transition between lambda0 as the centrosymmetric phase and lambda1 as the
noncentrosymmetic phase.
You do not have to calculate intermediate structures, but Eq. (2) in
Phys. Rev. B, 1993, 47, 1651-1654
Dear Peter
Thank you for your reply.
According to your confidence, I decided to do my calculations again.
Thanks very much.
On Mon, Dec 9, 2013 at 4:51 PM, Peter Blaha pbl...@theochem.tuwien.ac.atwrote:
Make any magnetic calculation with a finite spin moment and spin-orbit in
any DFT
Hi all,
i'm using wien2k11, i got this error when i tried to use the MBJ-GGA
calculation, after 40 cycle energy not converged !!!
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By default, the program only runs up to 40 cycles unless you use the
switch -i NUMBER as described in the Wien2k 13.1 usersguide on page 60
[http://www.wien2k.at/reg_user/textbooks/usersguide.pdf].
P.S. Wien2k 13.1 recommends by default -i 80 (80 cycles) for mBJ, and
version 11 is kind of
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