[QE-users] Error in routine frc_blk (1): wrong total_weight

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

Re: [QE-users] magnetism in hematite (alpha-Fe2O3)

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

Re: [QE-users] cholesky Error

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

Re: [QE-users] cholesky Error

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

[QE-users] cholesky Error

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

Re: [QE-users] exchange enhancement factor

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