Dear expert,
I am trying to calculate the phonons for NaFeAs and I used
2*2*2 q points. And 5*5*3 k points in the scf calculations.
After calculating the force constants from q2r.x, when I run matdyn.x i get
the following error
Error in routine frc_blk (1): wrong total_weight
This
Dear Yasser,
Thank you for your response and suggestion. I agree that DFT+U would
improve the electronic structure of Fe-oxides, but the problem I'm facing
is more related to symmetry. But to confirm this, I did actually try a
quick DFT+U calculation and I still have the same problem that some
Thanks for the hint, I understand this topic has already been discussed.
However, after doing all possible variations I still get the same error.
Anyhow, I believe there is not any explicit answer to this issue.
Regards,
Amin
From: users
On 09/04/18 09:57, Amin Mirzai wrote:
%%
Error in routine cdiaghg (251):
problems computing cholesky
%
This is one of the most regularly asked questions. This error typically
comes
Dear Developers and Users,
I have been trying to vc-relax a crystal, but every time I have encountered
with the following error:
%%
Error in routine cdiaghg (251):
problems computing cholesky
You mean the Fx(s) factor ( s=|grad n|/(2nk_F) ) that appears in the
definition of GGA functionals? It's hif\dden into the calculations of
functionals, there is no simple way to print it
Paolo
On Sat, Apr 7, 2018 at 12:11 PM, Sam Azadi wrote:
> Dear All,
>
> I'm