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

Thanks to all of you for the replies. I will try to use the D3 method with my old version of QE. If it still does not work I will try to update it to v7.0 and try again. Regards, Emanuel El lun, 27 jun 2022 a las 16:45, Nicola Marzari via users (< users@lists.quantum-espresso.org>) escribió: >

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

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 Sent from a tiny keyboard... Contact info: http://theossrv1.epfl.ch/Main/Contact >

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

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

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

There were gazillions changes since 6.5. you cannot expect to get a help if something is not working in 6.5SergeyUSF3:02 PM, June 27, 2022, EMANUEL ALBERTO MARTINEZ :Ok. I will try it, again ,it was a little hard to install the latest version by several incompatibilities I found.RegardsEl lun, 27

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

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 () escribió: > > > 2022/06/27 20:24、EMANUEL ALBERTO MARTINEZ のメール: > > > > I am using QE v6.5 in a HPC cluster.

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

> 2022/06/27 20:24、EMANUEL ALBERTO MARTINEZ 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

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

Dear users, I need to compute a vc-relax calculation in a vdW system with magnetization (nspin = 2), but this error emerges: Error in routine vdW_DF_stress (1): vdW stress not implemented for nspin > 1 I am using

Re: [QE-users] problem in running lambda.x for the calculation of Tc

Hi, I am also sending the input and output file for your reference. input.png output.png *Thanks and Regards*

[QE-users] problem in running lambda.x for the calculation of Tc

Dear QE Users, I was trying to calculate the superconducting transition temperature of Pb using QE (lambda.x). But the output is showing NaN (Not a number). please suggest me what to do on this. *Thanks and Regards* *Soumendra Kumar Das* *Postdoc. Research Scholar* *School of Physical Sciences*