I generated proper FR-USPP with the mentioned properties, and now it works
amazingly.
Bests,
Mahmoud
From: Mahmoud Payami Shabestari via users
To: "Iurii TIMROV" , "Quantum ESPRESSO users Forum"
Date: Thu, 18 Aug 2022 20:39:29 +0430
Subject: Re: [QE-users] QE-7.1 does not support NCPP
Dear Iurii,
Hi, and thanks for your reply.
I inspected the case more carefully, and found out that in generating the
FR-USPP we have to properly distribute the Hubbard electrons on (l-1/2) and
(l+1/2) orbitals.
Thank you again,
Mahmoud
From: Iurii TIMROV via users
To: Mahmoud Payami
As usual, could you send please all the needed files to reproduce the error?
Iurii
--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/26
Hello,
In continuation to my earlier e-mail here is the final *.evp output:
# nfitime(ps)ekincT_cell(K) Tion(K) etot
enthal econs econt Volume
Pressure(GPa)EXX EVDW
5 1.
Hello,
I made a modified script to study the positions of 13 copper atoms cluster at
900 K. The initial 13 Cu atoms are cut from a regular FCC crystal.
&CONTROL
calculation = 'cp',
restart_mode = 'from_scratch',
nstep = 10,
iprint = 5,
isave = 5,
dt= 125.0d0,
prefix = 'Cu_cl
Dear Iurii,
Hi.
The bug-fix:
https://gitlab.com/QEF/q-e/-/merge_requests/1948/diffs
solved the problem for NCPP, but the following problem is appeared for
Full-Rel USPP:
%
Error in routine offset_atom_wfc (1):
Hubbard manifold with zero oc
