Hi,
for the latest versions of ubuntu, the system stops the program when RAM is
saturated.
500 Points for 300 atoms, I think you must reduce this number beaucause the
cell is verly large.
De : Wien de la part de Pranjal Nandi
Envoyé : mercredi 13 septembre 2023
gt; does not do anything with the struct files.
>
>
> Am 02.06.2023 um 15:16 schrieb Hamza Bouafia:
> > Dear WIEN2k users,
> > using r2SCAN (mgga)
> > - relaxation can be done with mGGA with WIEN2k*?
> > - For optimization, we perform init_mgga at the beginning or
Dear WIEN2k users,
using r2SCAN (mgga)
- relaxation can be done with mGGA with WIEN2k*?
- For optimization, we perform init_mgga at the beginning or we have to
change the script to launch it at each case.struct
thank you in advance
H Bouafia
___
Wien mail
Dear Prof. P. Blaha,
the problem with phonon_analyse (precise positions in case.finM) in the new
version still persists, but the modification (
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21376.html)
still works.
Best regards
H. Bouafia
__
you can simply copy all the files of SRC_IRelast/script-elastic/* to
$WIENROOT.
Le dim. 5 juin 2022 à 00:57, Lyudmila Dobysheva via Wien <
wien@zeus.theochem.tuwien.ac.at> a écrit :
> 02.06.2022 20:21, 413119...@nitt.edu wrote:
> > When i tried to calculte elastic constant using IRelast i was
>
Dear Prof. P. Blaha,
With version 21.1, the precise positions of the atoms are added to
case.struct, so the analyze_phonon script (which works with PHONON code)
copies, to case.finM, the positions instead of the symmetry operations
I modified the script (the modified part is indicated by H. Bouafia
Dear Prof. Laurence Marks,
a very interesting work,
Thank you very much
Le mar. 17 août 2021 à 22:59, Laurence Marks a
écrit :
> If any is interested, the current mixer (21.1) is described in
> https://doi.org/10.1021/acs.jctc.1c00630 , which is also the appropriate
> reference if needed.
>
> -
w k-mesh).
>
> I changed the x_lapw script and include this lapw2 step before the qtl
> program is executed.
>
> I attach the modified qtlpara_lapw and x_lapw
>
> Please let me know if it works that way in all cases (I have not tested
> -so, spin-polarization or -hf, but
so possible another error will reveal
> itself after that.
>
> On 5/29/2021 9:02 AM, Laurence Marks wrote:
>
> This might be a recent addition if "-1" in the def, I will leave it to
> Peter..
>
> ---
> Prof Laurence Marks
> "Research is to see what e
t;Research is to see what everyone else has seen, and to think what nobody
> else has thought", Albert Szent-Györgyi
> www.numis.northwestern.edu
>
> On Sat, May 29, 2021, 07:19 Hamza Bouafia wrote:
>
>> Dear Prof. P. Blaha,
>>
>> I think there is a bug in qt
Dear Prof. P. Blaha,
I think there is a bug in qtl program (x qtl) for non-magnetic
calculations, it is trying to open case.vectordn file instead of
case.vector.
The error message in qtl.error file :
'QTL' - can't open unit: 10
'QTL' -filename: ./CuInS2.vectordn
'QTL' - stat
there are no
experimental results for comparison?
Le sam. 18 mai 2019 à 21:03, a écrit :
> Hi,
>
> Yes PBE+D2 is available in WIEN2k. How to use it is explained in
> sections 4.5.12 and 7.2.2 of the user's guide.
>
> F. Tran
>
> On Saturday 2019-05-18 20:34, Hamza Boua
Dear Pr. P Blaha and WIEN2k users;
Is PBE+D2 ( Grimme’s D2 correction ) included in the Wien2k code?
I studied many structural phases of a given compound with GGA-PBE and i
have found results that are inconsistent with those of another paper that
used PBE+D2. how to know which method is the rig
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