I believe the __libm_sse2_sincos symbol is defined in the files called
libimf.a or libimf.so. If the Intel Fortran compiler is installed in
the default location, then both of those files are usually in the
/opt/intel/lib/intel64 directory on a 64 bit system. Do those two files
exist on your
The other part of the question was about the XC switch, just a note from the
manual:
since version 16.1 "VX_ELF" is supposed to write ELF = into case.r2v for
plotting (post-PBE only)
and Version 13.1 is nowadays a little outdated, in case it was not just a typo.
Sorry, I just forgot to
Dear Victor,
just for curiosity, is there any example how to calculate the ELF with Critic2
from Wien2k data (which ? and how to produce them ?)
(I never tried and thus never searched for it up to todays discussion)
Seems this was a part of the question.
BTW.: I have to reduce very often the
Dear wien2k users,
I have successfully complied Wine2k_16 and start to run init_lapw for the
MnSb compound. Up to kgen it was successfully done. But for dstart it shows
error as given below.
===
next is dstart
> dstart -c -p(22:46:57)
Thank you very much to all of you for the suggestions!
Best Regards
Marta
> -Original Message-
> From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf
> Of Víctor Luaña Cabal
> Sent: Wednesday, June 06, 2018 3:15 PM
> To: A Mailing list for WIEN2k users
> Cc: Victor
* t...@theochem.tuwien.ac.at [2018-06-06 14:11:22
+0200]:
> It seems that ELF was not yet implemented in WIEN2k 13.1.
> As suggested by Victor, critic2 is probably a better choice.
> In addition, the plotting of the ELF function (calculated in
> lapw0) shows really huge discontinuities at the
It seems that ELF was not yet implemented in WIEN2k 13.1.
As suggested by Victor, critic2 is probably a better choice.
In addition, the plotting of the ELF function (calculated in
lapw0) shows really huge discontinuities at the atomic spheres
boundaries.
On Wednesday 2018-06-06 11:58, Bon,
* Bon, Marta [2018-06-06 09:12:47 +]:
> Dear Wien2k users and developers,
>
> I would like to calculate the electron localization function (ELF), after
> having performed a PBE+U calculation with Wien2k.
> Is it possible (with lapw0)?
> If yes, can someone show me the case.in0 file for
13.1
> -Original Message-
> From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf
> Of t...@theochem.tuwien.ac.at
> Sent: Wednesday, June 06, 2018 11:56 AM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] ELF calculation
>
> Which version of WIEN2k are you
Which version of WIEN2k are you using?
On Wednesday 2018-06-06 11:52, Bon, Marta wrote:
Date: Wed, 6 Jun 2018 11:52:43
From: "Bon, Marta"
Reply-To: A Mailing list for WIEN2k users
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] ELF calculation
Thank you very much for the fast
Thank you very much for the fast answer.
Just for my curiosity (and for my future projects):
If I want to plot the ELF after a PBE calculation, what is the corresponding
case.in0 file to prepare?
It' s not clear to me which option I should select for the indxc.
Thank you again
Marta
>
Hi,
No it is not possible. The calculation of ELF (in lapw0) should in
principle be done only after a PBE calculation. If another functional
(e.g., PBE+U) is used, then ELF will be incorrectly calculated
(but it is difficult to say how wrong it will be).
FT
On Wednesday 2018-06-06 11:12, Bon,
Dear Wien2k users and developers,
I would like to calculate the electron localization function (ELF), after
having performed a PBE+U calculation with Wien2k.
Is it possible (with lapw0)?
If yes, can someone show me the case.in0 file for that?
Thank you very much
Marta
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