[QE-users] vc-relax with PBE0 or HSE is not converging
NAIMI SALMA
salma_naimi at um5.ac.ma
Wed Jun 21 12:03:03 CEST 2023
Dear experts,
I followed your instructions but I still can't solve this issue. I want to mention also that for ```q1=1, q2=1, q3=1``` I didn't face the same problem and I got ```end final coordinate```. When increase the q-points ```I don't get end final coordinates```
Can you please check my input file and tell me if I have something to change or fix there?
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of NAIMI SALMA <salma_naimi at um5.ac.ma>
Sent: Wednesday, June 14, 2023 5:21 PM
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] vc-relax with PBE0 or HSE is not converging
Dear experts,
Thank you for your answer.
In this case can you guide me to the method that I can use to get the optimized lattice parameter and atomic positions because I have to use them to complete the other calculations (like bandstructure.....)
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Paolo Giannozzi <paolo.giannozzi at uniud.it>
Sent: Wednesday, June 14, 2023 5:15 PM
To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] vc-relax with PBE0 or HSE is not converging
The stress calculation with hybrid functionals is actually implemented,
but there are still some mysterious problems. See:
https://gitlab.com/QEF/q-e/-/issues/204
Paolo
On 6/14/23 15:46, Giuseppe Mattioli wrote:
>
> Dear Salma
> I don't know how outdated it is, but there is a README in the directory
> of the EXX examples
>
> /path_to_QE_7.2/PW/examples/EXX_example
>
> reporting this:
>
> WHAT PROPERTIES CAN I COMPUTE ?
> Energy and forces (thanks to Hellmann-Feynman theorem forces do not
> require extra calculations). In principle also stresses but the
> corresponding formulas have not yet been coded. <-------!!!!!!!
> So structural optimization is OK if the cell shape is kept fixed.
>
> HTH
> Giuseppe
>
>
> Quoting NAIMI SALMA <salma_naimi at um5.ac.ma>:
>
>> Dear all,
>>
>> I'm doing a vc-relax for my material with hybrid functionals and ONCV
>> pseudopotentials.
>>
>> When the job is done I can't find the optimized final coordinates and
>> lattice parameter in the output file , also I noticed that the final
>> pressure is positive and not close to zero, as bellow:
>>
>> Computing stress (Cartesian axis) and pressure
>>
>> total stress (Ry/bohr**3) (kbar)
>> P= 106.49
>> 0.00072391 -0.00000000 0.00000000 106.49 -0.00
>> 0.00
>> -0.00000000 0.00072391 0.00000000 -0.00 106.49
>> 0.00
>> -0.00000000 -0.00000000 0.00072391 -0.00 -0.00
>> 106.49
>>
>>
>> I repeated the calculation so many times by modifying some input
>> variables but the same problems always occur for PBE0 and HSE as well.
>>
>>
>> Before the last lines in the output file I find this:
>>
>>
>>
>> ...
>>
>> Input lattice vectors:
>>
>> -0.50342437 0.00000000 0.50342437
>>
>> 0.00000000 0.50342437 0.50342437
>>
>> -0.50342437 0.50342437 0.00000000
>>
>> New lattice vectors in INITIAL alat:
>>
>> -0.50342437 0.00000000 0.50342437
>>
>> 0.00000000 0.50342437 0.50342437
>>
>> -0.50342437 0.50342437 0.00000000
>>
>> New lattice vectors in NEW alat (for information only):
>>
>> -0.50000000 0.00000000 0.50000000
>>
>> 0.00000000 0.50000000 0.50000000
>>
>> -0.50000000 0.50000000 0.00000000
>>
>> Discrepancy in bohr = 0.000000 0.000000 0.000000
>>
>>
>> The maximum number of steps has been reached.
>>
>>
>> End of BFGS Geometry Optimization
>>
>> new unit-cell volume = 382.92325 a.u.^3 ( 56.74337 Ang^3 )
>>
>> density = 5.57333 g/cm^3
>>
>>
>> CELL_PARAMETERS (alat= 11.44879234)
>>
>> -0.503424371 0.000000000 0.503424371
>>
>> 0.000000000 0.503424371 0.503424371
>>
>> -0.503424371 0.503424371 0.000000000
>>
>>
>> ATOMIC_POSITIONS (crystal)
>>
>> ....
>>
>>
>>
>> Where this problem is coming from please and how can I fix it?
>>
>> I attached my input file
>>
>>
>>
>>
>>
>>
>>
>> ------------------------------------------------------------
>> Salma NAIMI
>> PhD student - Mohamed 5 University-Rabat
>
>
>
> GIUSEPPE MATTIOLI
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> Via Salaria Km 29,300 - C.P. 10
> I-00015 - Monterotondo Scalo (RM)
> Mob (*preferred*) +39 373 7305625
> Tel + 39 06 90672342 - Fax +39 06 90672316
> E-mail: <giuseppe.mattioli at ism.cnr.it>
>
> _______________________________________________
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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
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu>)
users mailing list users at lists.quantum-espresso.org
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