[QE-users] Installation of QE in cluster based server remotely

Dear All, I am having account in IUAC super-computing facility and accessing from my desktop using SSH and trying to install in my account. Anyone can suggest how to install it? Thank you Regards, Vipin ___ Quantum Espresso is supported by

[QE-users] Calculating formation energy of the defect

Hi all dear QE users I'm working on the formation energy of a single Fe vacancy in Fe3C (cementite). It seems that we can calculate this parameter by: Eform=EFe31−xCtot–EFe3Ctot+x⋅EFetot, where the first term is the total energy of Fe3C with a Fe vacancy, the second one is the total energy of Fe3C

Re: [QE-users] 2D band surface plot

Hello Eleni Could you please provide an input as well as the strange outputs? It is hard to give any advice or example without knowing what are you dealing with exactly. Regards, Oleksandr Oleksandr Motornyi PhD Laboratoire des Solides Irradies Ecole Polytechnique (Palaiseau, France) On

[QE-users] 2D band surface plot

Hello everyone, Do you have an example with a grid used for 2D surface plot in bands.x? I am getting some really strange output. Regards, Eleni -- Dr. Eleni Chatzikyriakou Computational Physics lab Aristotle University of Thessaloniki elch...@auth.gr - tel:+30 2310 998109

[QE-users] scan with paw

- > An HTML attachment was scrubbed... > URL: > <http://lists.quantum-espresso.org/pipermail/users/attachments/20190428/aca2514b/attachment-0001.html> > > -- > > Message: 6 > Date: Mon, 29 Apr 2019 11:26:01 +0800 (CST) > From: "Hao

[QE-users] Config for pseudopotential generation

Hi all, I am a beginner at QE and want to generate a pseudopotential with ld1.x but have difficulties understanding the config keyword. Why does gipaw occupation for C obtained at the QE homepage (C.pbe-mt_gipaw.UPF) have config=2s2 2p1.5 but for others such as kjpaw etc have config=2s2 2p2?

[QE-users] Format of filp output file in bands.x

Hello everyone, Is there a guide on the format of the filp file in the bands.x calculation for me to parse it? Regards, Eleni -- Dr. Eleni Chatzikyriakou Computational Physics lab Aristotle University of Thessaloniki elch...@auth.gr - tel:+30 2310 998109

[QE-users] Installation verification

Hi I want to know if I have correctly built qe with openmpi-4.0. So, I ran the following command and got this error [root@rocks7 q-e-qe-6.4]# ./configure --prefix=/share/apps/softwares/q-e-qe-6.4 MPIF90=/share/apps/softwares/openmpi-4.0.1/bin/mpif90 ... [root@rocks7 q-e-qe-6.4]# make all ...

Re: [QE-users] Calculate el-ph interactions from external IFCs

Dear Hao, you need to convert the IFCs to quantum-espresso format if you want to use them in QE. Some time ago I wrote a python script that can do this conversion, it is part of the d3q code, but you can get it just the script here: