[QE-users] Problem in using meta-GGA function in QE6.4.1

[Paolo Giannozzi]

At line 223 of PW/src/v_of_rho.f90, replace line
        rhodw = ( rho%of_r(k, 2) - rho%of_r(k, 2) )*0.5d0
with
        rhodw = ( rho%of_r(k, 1) - rho%of_r(k, 2) )*0.5d0
Thank you for reporting this

Paolo

On Fri, Apr 26, 2019 at 11:43 AM <mshoaibce at gmail.com> wrote:

> Dear Paolo,
>
>
>
> I generated this pseudopotential using the input files in “pslibrary.1.0”
> available at https://dalcorso.github.io/pslibrary/
>
> I have uploaded this pseudopotential in the “dropbox” folder along with
> the input and output files at:
>
> https://www.dropbox.com/sh/is3buyye8td107e/AACKBkQRv5vGjUGknzB6-Skba?dl=0
>
>
>
> Thanks,
>
> Shoaib
>
>
>
> *From:* Paolo Giannozzi <p.giannozzi at gmail.com>
> *Sent:* Friday, April 26, 2019 5:55 PM
> *To:* Quantum Espresso users Forum <users at lists.quantum-espresso.org>
> *Cc:* Shoaib Muhammad <mshoaibce at gmail.com>
> *Subject:* Re: [QE-users] Problem in using meta-GGA function in QE6.4.1
>
>
>
> Where does your pseudopotential file come from?
>
>
>
> Paolo
>
>
>
> On Sat, Apr 20, 2019 at 5:32 AM Shoaib Muhammad <mshoaibce at gmail.com>
> wrote:
>
> Dear User and Developers,
>
>
>
> I am unable to converge my SCF calculations in Quantum Espresso 6.4.1
> using meta-GGA SCAN function. However, the same input file successfully
> converges in Quantum Espresso 6.3. In Quantum Espresso 6.4.1, by using
> meta-GGA SCAN function, SCF calculation give the following error:
>
>
>
> c_bands:  1 eigenvalues not converged
>
> c_bands:  3 eigenvalues not converged
>
> c_bands:  2 eigenvalues not converged
>
> c_bands:  4 eigenvalues not converged
>
>
>
> I am using Quantum Espresso 6.3 and Quantum Espresso 6.4.1  on the same
> machine compiled using similar make.inc file. My computer has AMD Ryzen
> processor and I am not using Intel compiler and libraries. I have attached
> a sample input file and output files from Quantum Espresso 6.3 and Quantum
> Espresso 6.4.1
>
>
>
> https://www.dropbox.com/sh/is3buyye8td107e/AACKBkQRv5vGjUGknzB6-Skba?dl=0
>
>
>
> Thanks,
>
>
>
> Shoaib Muhammad (Ph.D)
>
> Department of Energy Science
>
> Sungkyunkwan University
>
> South Korea.
>
> _______________________________________________
> Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
> --
>
> 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
>


-- 
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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