[QE-users] vdW not implemented for nspin > 1 in QE 6.5

[Nicola Marzari]

Also, stress can always be verified by looking at the numerical derivative of an energy vs strain curve, making sure the cutoffs on wfc and rho are large enough so that the stress tensor is converged.

Nicola

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> On 27 Jun 2022, at 16:01, Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it> wrote:
> 
> 
> It is not even a "problem". vdwdf stress and even vdwdf scf with nspin=2 have been implemented only lately, after the publication of PRL 115, 136402 (2015) for sure in the case of scf. The solution is to update QE to a newer version, possibly the newest, as suggested by Kazume. If you don't want to use it, you may try with vdw_corr='grimme-d3', that is, a totally different implementation of dispersion forces, with pros & cons and assuming you are aware of the differences.
> HTH
> Giuseppe
> 
> Quoting EMANUEL ALBERTO MARTINEZ <emanuelm at ucm.es>:
> 
>> Ok. I will try it, again ,it was a little hard to install the latest
>> version by several incompatibilities I found.
>> 
>> 
>> Regards
>> 
>>> El lun, 27 jun 2022 a las 14:40, Kazume NISHIDATE (<nisidate at iwate-u.ac.jp>)
>>> escribió:
>>> 
>>> 
>>> > 2022/06/27 20:24、EMANUEL ALBERTO MARTINEZ <emanuelm at ucm.es>のメール:
>>> >
>>> >      I am using QE v6.5 in a HPC cluster. Could anyone please help me to
>>> solve this problem?
>>> 
>>> 
>>> First, you should update your QE to v.7.1.
>>> (So that we can follow your question.)
>>> 
>>> 
>>> 西館
>>> Kazume NISHIDATE Ph.D
>>> 
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> 
> 
> 
> GIUSEPPE MATTIOLI
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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> 
> _______________________________________________
> 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)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users