Dear all,
I got the following results in the output. Do they look okay? should I use
the new celldm(1) and celldm(3) directly in scf input? or do I need to
calculate it by some other means using crystal axes and CELL PARAMETER? -
crystal axes: (cart. coord. in units of alat)
a(1)
Hi Yuvan Bhateja:
I am a new QE user too, but this tutorial video helped me with a similar
problem (Dipole moment correction in a supercell). Links are attached:
Part 1: https://www.youtube.com/watch?v=QzmX5P_lNXY
Part 2: https://www.youtube.com/watch?v=ES4kAK4jLfQ
I hope this helps you.
Thank you very much Paolo and Pietro for your troubleshoot advise and help!
Redefining CPP worked :)
Aaron
> On Aug 29, 2020, at 8:37 AM, Pietro Delugas wrote:
>
> Hi
>
> It is cpp itself, it is some compiler in macOS
> Redefining CPP in make.inc should ork
> Try
> CPP = gcc -E
>
>
Hi QE users,
I am running PW on Marconi100 and experiencing problems during
digonalization. I am using version 6.5 (autoload of the modules on m100).
My system is a MoTe2 bilayer k mesh 39x39x1 with many bands due to the fact
that I will do a GW calculation on top of it. (The calculation works if
Hi
It is cpp itself, it is some compiler in macOS
Redefining CPP in make.inc should ork
Try
CPP = gcc -E
Sent from Mail for Windows 10
From: Paolo Giannozzi
Sent: Saturday, August 29, 2020 5:33 PM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Problems running make pw
Mac OS
Mac OS weridness as usual. In make.inc, between the line
.h.fh:
and the line
$(CPP) $(CPPFLAGS) $< -o $*.fh
add a line
echo $(CPP) $(CPPFLAGS) $< -o $*.fh
(there is a tabulator at the beginning of the line, not spaces).
This should tell you what is the command that fails, so you
Apologies, forgot to include that. This was the only error. After this, then
compilation stopped.
include 'laxlib_low.fh'
include 'laxlib_mid.fh'
include 'laxlib_hi.fh'
include 'laxlib_param.fh'
INTEGER, EXTERNAL :: ldim_block, ldim_cyclic, ldim_block_sca
1 warning
Can someone please take a look at this?
I'll be highly glad.
Regards
Yuvam Bhateja
-- Forwarded message -
From: Yuvam Bhateja
Date: Fri, 28 Aug 2020, 1:04 pm
Subject: [QE-user] Need of a dipole correction for a surface calculation
To: Quantum ESPRESSO users Forum
Hello
Dear all;
I am doing HSE calculation on TiO2 Anatase using NC pseudopotential.
The code runs but after a while quits out without any errors. Well, I played
with the ecut, ecutfock, #nodes and processors, kpoints and sometimes but the
code quits out or I get Cholesky error or this error:
EXX
On Sat, Aug 29, 2020 at 12:37 AM Aaron Celestian wrote:
>
> * f951:* *Warning:* Nonexistent include directory '
> */Users/acelesti/QE//FoX/finclude*' [*-Wmissing-include-dirs*]
> mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW -D__MPI -Duse_beef
> - I/Users/acelesti/QE//include
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