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

[方子明]

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 is my matdyn.in file.



 
asr='crystal'
flfrc='nafeas.222.fc.xml', flfrq='nafeas.freq', q_in_band_form=.true.,
 /
 2
gG   100
Z 1







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

[Mostafa Youssef]

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 oxygen
ions in the conventional cell develop antiferromagnetic ordering.
 I would not be worried if all oxygen ions did this (both in the
conventional and primitive cells). But the fact that only some of the
oxygen ions (in the conventional cell only) exhibit this ordering is what
makes me concerned about the way I'm setting up the system. So still any
suggestions are welcome.


Regards,
Mostafa
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Re: [QE-users] cholesky Error

[Amin Mirzai]

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 behalf of Lorenzo 
Paulatto 
Sent: Monday, April 9, 2018 10:00:13 AM
To: users@lists.quantum-espresso.org
Subject: 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 from bad geometry (i.e. ions core regions overlapping), bad
pseudopotentials (should not happen with anything from usual libraries)
or problematic input parameters with advanced features (i.e. lda+U, exx,...)

kind regards


--
Lorenzo Paulatto - Paris
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Re: [QE-users] cholesky Error

[Lorenzo Paulatto]

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 from bad geometry (i.e. ions core regions overlapping), bad 
pseudopotentials (should not happen with anything from usual libraries) 
or problematic input parameters with advanced features (i.e. lda+U, exx,...)


kind regards


--
Lorenzo Paulatto - Paris
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[QE-users] cholesky Error

[Amin Mirzai]

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
 %

I get this error even if I decrease the k-points to its minimum, and decrease 
the the cutoff energy to a ridiculously low value. I have to add I get this 
error for all major PPs.
So, I would really appreciate if somebody could give me any hint regarding this 
issue. In the meantime, I have attached the input file to this e-mail.


With kind regards,


Amin Mirzai,

PhD candidate

Dept. of Maskinteknologi,

Lund University,

P.O. Box 118,
SE-221 00 Lund,
Sweden



inputfile
Description: inputfile
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Re: [QE-users] exchange enhancement factor

[Paolo Giannozzi]

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 interested on the exchange enhancement factor as function of density
> (or density gradient).
>
> Does anybody know how to print out the calculated exchange enhancement
> factor for a given XC functional?
>
> Thanks!
>
>
> *---*
>
> *Sam Azadi*
>
> *Imperial College London*
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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