Very likely this is the correct answer. If you look at the symmetry
operations, there are a few that mix the c axis with the a or b axis.
This is not a problem until one tries to apply symmetry operations to a
real-space grid. Since this is along the three crystal axis, it cannot
transform into
Dear Maria,
I think that the error should disappear if you use the corresponding `ibrav`
(plus the other associated parameters, like a,b,c,…), and NOT the more general
ibrav=0.
There are several programs allowing you to get these parameters. For instance,
`cell2ibrav.x` which comes with QE; but
Dear QE Members,
I have been trying to calculate the U parameter for my system (Pr2O2SO4) using
hp.x. However the calculation suddenly crashes and the error reported below
comes up:
==
SOLVE THE LINEAR SYSTEM
=
, 2022 11:18:39 AM
To: Iurii TIMROV; Quantum ESPRESSO users Forum; antoniopr1...@hotmail.com
Subject: Re: [QE-users] Error during calculation U parameter with hp.x
It's a known (to me at least) and recurring problem: the code finds a symmetry
that sends a crystal axis into another. If the gri
--
> *From:* users on behalf of
> Antonio Pancho Ramirez
> *Sent:* Wednesday, February 16, 2022 5:03:16 PM
> *To:* users@lists.quantum-espresso.org
> *Subject:* [QE-users] Error during calculation U parameter with hp.x
>
> Dear Members,
>
> I h
/265334
From: users on behalf of Antonio
Pancho Ramirez
Sent: Wednesday, February 16, 2022 5:03:16 PM
To: users@lists.quantum-espresso.org
Subject: [QE-users] Error during calculation U parameter with hp.x
Dear Members,
I have been trying to calculate the U
Dear Members,
I have been trying to calculate the U parameter for my system (CoO2) using
hp.x. However the calculation is stopped and appers the next error.
==
START SOLVING THE LINEAR SYSTEM
=---
