Dear QE users,
I am running cp.x for a given input file. The run is completed but when the
program starts to write .save
files, I get the following SEG. FAULT:
-
writing restart file (with schema): ./temp/sio2_50.save/
forrtl: severe (174): SIGSEGV, segmentation fault occ
Hi Mahmoud
1. are you running CP (which version?) with DFT+U?
2. which compiler are you using? several old versions of the Intel
compiler have problems with that part of the code
Paolo
On Mon, Sep 20, 2021 at 10:47 AM Mahmoud Payami Shabestari <
mpay...@aeoi.org.ir> wrote:
> Dear QE users,
>
Dear Paolo,
Hi.
Thank you so much for your reply.
1- I am using the cp.c included in QE-6.7. Yes, I am using DFT+U.
2- The Intel compiler 2018 update 4 is used for building.
Thank you again.
Bests,
Mahmoud
Hi Mahmoud
1. are you running CP (which version?) with DFT+U?
2. which co
Dear Paolo,
Hi again.
In non_dft+u calculation, I have no SEG. FAULT problem.
Is cp.x inconsistent with dft+u?
Mahmoud
Dear Paolo,
Hi.
Thank you so much for your reply.
1- I am using the cp.c included in QE-6.7. Yes, I am using DFT+U.
2- The Intel compiler 2018 update 4 is used for build
Dear QE users,
I have a question regarding the effective mass tensor, that I cannot seem to
find the solution for. One could also rephrase this as a general question
regarding the energy eigenvalues of k-points within different representations
of unit-cells.
I have used QE to calculate the band
cp.x works with DFT+U (or at least, it was working the last time I tried)
but maybe there are problems under some circumstances with recent changes.
Paolo
On Mon, Sep 20, 2021 at 12:57 PM Mahmoud Payami Shabestari <
mpay...@aeoi.org.ir> wrote:
> Dear Paolo,
> Hi again.
> In non_dft+u calculation
I see.
Thank you very much Paolo for your comments.
Best regards,
Mahmoud
From: Paolo Giannozzi
To: Quantum ESPRESSO users Forum
Date: Mon, 20 Sep 2021 13:33:48 +0200
Subject: Re: [QE-users] Seg. Fault in the writing .save step
cp.x works with DFT+U (or at least, it was working the
Dear QE users,
I'm writing to point out a strange behavior I'm facing using PWNEB.
I'm trying to calculate the activation energy related to the movement of a
Li-ion in NiO doped with one cobalt atom.
My input is the following:
BEGIN
BEGIN_PATH_INPUT
&PATH
restart_mode = 'from_scratch'
st
Dear QE users,
I have installed the QE of the windows version using its binary files
(https://github.com/advancesoftcorp/espresso/releases) at my home PC
(windows version) and run the plotband.x. As the number of total
k-points for the k-path is taken around 350, it gave me an error. Now,
I came
Hello Everyone,
The common interband matrix element seems to be
calculable using DFT software. However, I am trying to calculate the
tangential matrix element \equiv for some parameter t that parameterizes a closed loop in
k-space: (kx(t),ky(t)) = (kx0+cos(t), ky0+sin(t)), where the loop center
Dear Sgroi,
Because "max_seconds" is not written in the "&control" section, I
think this is related to your batch queue. Could you make sure that
your job is not interrupted or paused by the batch queue?
P.S.
I am surprised to see your huge nstep_path. Is it intentional?
---Sender---
Takahiro Ch
On Mon, Sep 20, 2021 at 5:52 PM Mauro Sgroi
wrote:
>
> What does " Program stopped by user request" mean?
>
it means one of the following cases:
- the time limit specified in input has been reached
- a file $prefix.EXIT or $prefix.save/EXIT or something like that has been
detected
- signal USR1
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