Dear Nirmal,
there can be several reasons why you find such a (possibly strange) behaviour.
I give you two possible reasons, that I can easily explain.
One is that one of the two calculations (or both) is (are) wrong, but this
point might be better assessed if you provide the inputs of both
Dear Mayank Dotiyal
AFAIK epsilon.x works only with norm-conserving pseudopotentials.
HTH
Giuseppe
Quoting Mayank Dotiyal :
Dear QE users,
I am a new user of QE and I have been trying to calculate the dielectric
function of Silicon using the *epsilon.x. *I am using PAW type
pseudopotential
Dear Peshal Karki
I've run into similar situation when I did nscf calculation weeks ago. I also
tried to play with ecutwfc, ecutrho etc, but made no differences. I see
somewhere that diago_david_ndim in ELECTRONS card determines how many planes to
use in diagonalization of the central
Assistant, Walker Lab
Interdisciplinary Materials Science
Vanderbilt University
From: users on behalf of Malathe
Khalil
Sent: Sunday, May 17, 2020 11:43 AM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] (no subject)
Dear Fabrizio
I want to calculate
Dear Fabrizio
I want to calculate the adsorption energy of a molecule on a surface.
So I need the total energy of the clean slab.
Can I just take the total energy from relax calculations output or I have
to run scf ?
Thanks
Malathe
On Sun, 17 May 2020, 6:04 pm Fabrizio Cossu,
wrote:
>
>
> On
On Sun, 17 May 2020 at 22:19, Malathe Khalil
wrote:
> Dear QE users
> What is the difference between the total energy generated by relax
> calculations and scf calculations?
>
A structural relaxation is a scf calculation. Perhaps you mean a fixed
point scf calculation, i.e. without updating the
Dear Malathe,
isn't CoP orthorhombic? In that case, I'd use ibrav=8, specify celldm(1-3)
then place the atoms as
Co 0 0 0
P .5 .5 .5
On Sun, 10 May 2020 at 23:42, Malathe Khalil
wrote:
> Greetings
> I am trying to optimize CoP (B31) orthorhombic unit cell with the
> following specifications :
For versions previous to 6.5: run the appropriate executable
generate_*_kernel_table.x, move the file it produces where pseudopotentials
are
For version 6.5, there is no need to do anything
Paolo
On Thu, Jan 16, 2020 at 2:54 AM 角野 樹
wrote:
> Can you tell me the steps to create the interaction
On Mon, Apr 8, 2019 at 9:40 AM as gj wrote:
>
> So i have a question : GWL treats only gamma point
>
yes
or it could done calculation for various kpoints ?
>
no, without major work on the code
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle
Dear Yasmin
in the output there are these lines
DEPRECATED: no units specified in ATOMIC_POSITIONS card
and
Warning: card K_POINTS(AUTOMATIC) ignored
Warning: card 12 12 12 0 0 0 ignored
which seem to be unrelated to your input
could you check please. It would be also useful to have a look
Try to run the code interactively, or on a single processor: this should
tell you something more on why the code crashes. Also try a smaller number
of k-points. Note that by default all Kohn-Sham orbitals are stored in
memory.
Paolo
On Mon, Feb 25, 2019 at 1:31 AM Bharat Thapa wrote:
> Dear
..@cau.ac.kr
-
보낸 사람: Minho Lee 대신 users
보낸 날짜: 2018년 9월 7일 금요일 오전 10:29:00
받는 사람: Quantum Espresso users Forum
제목: Re: [QE-users] (no subject)
Dear TaeHwan Moon,
I’m sorry for the typo(ion_positions->atomic_positions )
Did you check your output?
In the standard outpu
> Moon TaeHwan
> Chung-Ang University
> th4...@cau.ac.kr
> -
>
> 보낸 사람: Minho Lee 대신 users
>
> 보낸 날짜: 2018년 9월 6일 목요일 오후 8:17:16
> 받는 사람: users@lists.quantum-espresso.org; Quantum Espresso users Forum
> 제목: Re: [Q
-
보낸 사람: Minho Lee 대신 users
보낸 날짜: 2018년 9월 6일 목요일 오후 8:17:16
받는 사람: users@lists.quantum-espresso.org; Quantum Espresso users Forum
제목: Re: [QE-users] (no subject)
Dear Taehwan Moon,
I can’t find the namelist in your script,
I think you need
Dear Taehwan Moon,
I can’t find the namelist in your script,
I think you need to set ion_positions
Sincerely,
Minho Lee
Minho Lee
CEO/Developer
T. 02-3293-0204 | C. 010-2770-4080
E. m...@virtuallab.co.kr | H. http://www.virtuallab.co.kr
On-demand Materials Simulation
Thanks, I'll make sure to try those options out!
Dan
On Mon, Aug 27, 2018 at 2:53 PM Paolo Giannozzi
wrote:
> Reducing mixing_ndim should actually reduce a bit (but not much) the
> needed memory. in the very likely case of slow scf convergence, use
> mixing_mode='local-TF' and increase the
Reducing mixing_ndim should actually reduce a bit (but not much) the needed
memory. in the very likely case of slow scf convergence, use
mixing_mode='local-TF' and increase the initial scf threshold to 10^-6 or
so.
Paolo
On Tue, Aug 28, 2018 at 12:34 AM, Dan Gil wrote:
> Thank you Paolo,
>
>
Thank you Paolo,
I wasn't initially sure that it was really a RAM problem, because I tried
reducing mixing_ndim but this didn't have any impact on the "Estimated
total dynamical RAM." I am sorry that this seemed thoughtless.
I tried again with K_POINTS gamma - it is running now without any
On Sat, Aug 25, 2018 at 2:00 AM, Dan Gil wrote:
[...] With the input format shown below, I get the following error from the
> HPC.
>
> - - - - -
> /tmp/slurm/job8327489/slurm_script: line 11: 111713
> Killed pw.x < sapphire.pw.in > sapphire.pw.out
> slurmstepd: error: Exceeded
Hi
I have run the in put on my mac with no problem.
The only change was the introducing the path for out directory.
outdir = '/Users/./tmp' ,
regards
Fariba
IASBS
On Fri, 24/08/2018 08:00 PM, Dan Gil wrote:
>
Hi,
>
>
I am using pwscf v6.3, and running into
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