Dear Ellias,
I was using wien2k version 13 and wien2wannier version
0.96. With this version of wienwannier interface I am not able to plot
wannier function. I am using SrVO3 example. I able to create case
m.psiarg and case.psink but not creat XSF file to visualize in xcrsden. So
Hi Ellias,
Thanks. In 1.0 version when I am using write_inwf , it tells
to give
next proj. (3 to go; Ctrl-D if done)? V 2
didn't catch that: SITE and ORB must be given
what I have to give for SrVO3?
Regards
wasim
On Mon, Mar 9, 2015 at 8:06 PM, Elias Assmann
Hi Wasim,
Of course it is possible to produce plots (in psink+psiarg but also xsf
format) using pre-1.0 wien2wannier (the last version was 0.97). If the
problem is really the conversion to xsf, you should also be able to use
the wplot2xsf script from the new wien2wannier version to do this
Dear Prof Blaha,
With reference to the paper
*Calculation of the lattice constant of solids with semilocal
functionalsPhilipp Haas, Fabien Tran, and Peter Blaha*
*PHYSICAL REVIEW B79, 085104 2009*
For layred metal dichalcogenides (e. g. WS2), does it sound correct if the
difference
No. Formally, both LDA and GGA do not take into account van der Waals
interactions. vdW interactions are taken into account only with more
adanced functionals:
http://scitation.aip.org/content/aip/journal/jcp/141/7/10.1063/1.4893329
On Mon, 9 Mar 2015, Osama Yassin wrote:
Dear Prof Blaha,
Hi,
In wein2k_14 version, wannier90 also compiled with wien2k?
At the stage of wanner90.x -pp
I am getting this error
/home/wien2k_14_installation/wannier90: line 156: wannier90.x: command not
found
0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
I have to separately download and install
Thank you Tran
I raised the question because of the follwing statement i found on the
article:
RSC Adv. 2015, 5. 18391: DOI: 10.1039/c4ra16966b
I came across a statement says LDA usually overbinds solid and thus
underestimates the lattice constant. However, for many layered materials
where
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