Hello, I need to I am trying to do structural optimization Ca9(PO4)6when I am
trying to run the calculation it always gives me error.attached the input file
Posnerex1.in
Description: Binary data
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Thanks for your help. You were right.
On Wed, Sep 5, 2018 at 11:49 AM, Dr. K. C. Bhamu
wrote:
> As you said that you did copy paste. So there might be some format issue.
> I suggest you to directly save the PP into your machine instead of copy
> and paste and transfer it wherever you want to
As you said that you did copy paste. So there might be some format issue.
I suggest you to directly save the PP into your machine instead of copy and
paste and transfer it wherever you want to put.
.
Some time copy and paste may change the formate of PP file.
regards
Bhamu
On Wed, Sep 5, 2018
Hi Dr. Zacharies,
I just tested the potential in case of graphene, it worked fine for me. I
used the recommended eutoffs from the potential and qe-6.3 version. I
wonder, if you have something problem downloading the potential correctly,
otherwise it should go fine, I guess.
Cheers,
Hari Paudyal
On Wed, Sep 5, 2018 at 4:44 PM, Zacharias Fthenakis wrote:
I used copy and paste
>
it is safer to download the file
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
On Wed, Sep 5, 2018 at 3:57 PM, Michal Krompiec
wrote:
Error in routine iosys (1):
> bands or non-scf calculation not possible: needed files are missing
>
this happens when routine "check_tempdir", in module Modules/io_files.f90,
returns that directory "outdir" is non-existent. It
Is there any problem with pseudopotentials released recently (4 Sept.
2018)? I used copy and paste to get a copy of C.pbe-n-kjpaw_psl.1.0.0.UPF
from https://www.quantum-espresso.org/pseudopotentials/ps-library/c in my
account, but when I tried to run the code, it didn't work. I get the error
Hello,
I recently compiled QuantumEspresso using Intel 2017 compilers (with the
help of XCONFIGURE). Everything seems to be working fine, except loading
data from outdir (for example, in nscf or bands calculations). I ran the
tests, and the first one to fail was pw_berry, the error is exactly the
i want to apply external electric field (saw-tooth like potential)to few layer
graphene.do every body have examples for it?
please help me
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Dear QE users and devalopers
I'm running QE on Amazon Web Services (AWS) and I see that the run times
are very bad compared to other systems that I use and I also encountered
crashes which I cannot understand the reason for them. Does anyone work on
AWS and know something about the performance and
Hi Dan,
pp.x is a bit sensitive to commas and spaces in my experience. The "safest"
way for me is to edit the input file in a terminal and not a more
sophisticated text editor (they might add spaces etc for formatting).
The "easiest" way to calculate this energy profile for me is to use pp.x
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