Hello Developers,
I saw some plots of Raman spectra in the tutorial on DFT+U. I was wondering if
Raman spectra with DFT+U and/or DFT+U+V will be implemented anytime soon or if
is there any simpler way to add in the code in order for it to have Raman with
DFT+U?
As of now, I found that Raman
Hi Lorenzo,
The example 18 in PHonon directory does show about ph.x calculation with
Hubbard U so I was wondering why I am getting that error as not implemented.
Also, how can I use Phonopy from my DFT+U+V output from Quantum Espresso?
Best
Rijan
From:
Dear Rijan,
As stated by the error message, it is not implemented. This means, it will not
work/run.
You may try with “atomic” projectors, which are instead implemented (only for
U, not U+V). Nevertheless, this will most probably give you different results.
The other option is to use finite
Dear Quantum ESPRESSO users and developers,
I am using Hubbard U+V to calculate Raman spectra in version 7.1. I am getting
the following error in ph.x calculation:
%%
Error in routine phq_readin (1):
The
Dear users,
I am trying to get an STM image of a 2D monolayer using pp.x. However, I
am encountering the following error.
Error in routine punch_plot (1):
not implemented yet
I am going by the following steps to calculate the STM plot:
scf-->nscf-->pp.x
I am attaching the input
Dear Dr. Li,
I am not sure what are the current and future plans for metaGGA
implementation of the quantum espresso package. However, as have others,
our group has shown https://doi.org/10.1103/PhysRevB.105.125144 that the
SCAN exchange-correlation functional has serious numerical issues.
Dear ALL,
One the QE website (Yi Yao's homepage), the SCAN pseudopotential files are only
limited to some elements. I want to useSCAN pseudopotential
filesfor metals such as Pt. Where can I find them? Would anyone
generously provide a copy ofSCAN pseudopotential files for transition
metals
It is not absent:
http://www.quantum-espresso.org/ => Users => Pseudopotentials
"Ready to use pseudopotentials are available here:
http://pseudopotentials.quantum-espresso.org/legacy_tables.
Some of these tables are kept for reference and are not recommended"
The last sentence explains why those
Hi,Paolo
Thank you so much for your kind link. I have been searching for that in the
whole world, but nothing found. Why the link is absent in the official QE site?
Thanks so very much!
Best
Jibiao Li
Department of Materials Science and Engineering
Yangtze Normal University
Juxian
Please also notice that many FHI pseudopotentials can be found here:
http://pseudopotentials.quantum-espresso.org/legacy_tables/fhi-pp-from-abinit-web-site
On 10/05/2023 09:18, Paolo Giannozzi wrote:
In the UPF files, check whether pseudo_type="SL" but there is no
PP_SEMILOCAL field. If so,
In the UPF files, check whether pseudo_type="SL" but there is no
PP_SEMILOCAL field. If so, change pseudo_type="NC"
Paolo
On 10/05/2023 08:42, Jibiao Li via users wrote:
Dear ALL,
I converted pseudo from fhi to upf format. However when I use converted
upf files to perform calculations, it
Hello
There is now a single program called upfconv.f90 inside the upflib directory.
It should work for all old formats.
If you have compiled pw or one of the other main tags of the Makefile, you
should find the executable in the upflib directory. Otherwise, you can compile
it directly with
Dear ALL,
I converted pseudo from fhi to upf format. However when I use converted upf
files to perform calculations, it gave the error message " Error in routine
read_pp_semilocal (1): error reading SL PPs"
Would anyone tell me how should I remove this error?
upfconv.x -u Pt-GGA.fhi
UPF
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