You can find many papers that use either approach. I considered this
somewhat tangentially in a paper on several semiconductor polymorphs
that were synthesized under different pressures. [1] We collected x-ray
absorption and emission spectra on thee polymorphs, and compared our
spectra to those
Dear WIEN2k Users,
I'm trying to use Fold2Bloch for a calculation in which I've done
'x lapw1 -c -p -band'. In this case, the case.vector file is empty, and
I have several case.vector_# files. If I simply execute fold2bloch using
the case.vector_1 as an input it warns me that the case.klist file
anada
Email: rub...@mcmaster.ca
Tel: +1-905-525-9140, ext. 24094
Web: http://olegrubel.mcmaster.ca
On Oct 18, 2017, at 10:38, Peter Blaha wrote:
There is a join_vectorfile utility which combines the parallel vector files
into a single one.
On 10/17/2017 07:21 PM, Tristan de Boer wrote:
Hi,
I had a brief question about the case.inxs SPLIT parameter. For an L23
absorption edge, experimentally there appears to be a ~23 eV split
between the L3 and L2 edges. This appears to be reflected in the :2P and
:2PP core levels in case.scfc. In this case, to properly calculate the
absorpti
Hi,
I'm attempting to calculate the interlayer spacing of h-BN with and
without DFT-D3 corrections as a proof of concept (to reproduce the
example on page 20 of F. Tran's presentation at the 22nd WIEN2k
workshop). I'm using WIEN2k 14.2, and the most recent version of DFTD3,
both complied with
code is commented
out so that it does not write the .EDISP file as you can see in dftd3.f:
! open(unit=1,file='.EDISP')
! write(1,*) disp
! close(1)
So a solution might be to remove the .EDISP code in x_lapw or
uncomment the above three lines in dftd3.f. However, it is
Hi,
I get:
$ which dftd3
~/wien2k14us-tmod/wien14us/bin/dftd3
$ x dftd3
0.001u 0.000s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
The dftd3 is one for which I've uncommented the three .EDISP lines.
'.EDSIP' does exist, but is an empty file in my case folder.
I hope that helps.
pbe -zero
is executed (without x) by replacing case.poscar by the one in your
directory?
On Tuesday 2016-06-14 23:27, Tristan de Boer wrote:
Date: Tue, 14 Jun 2016 23:27:14
From: Tristan de Boer
Reply-To: A Mailing list for WIEN2k users
To: A Mailing list for WIEN2k users
Subject: Re: [Wien]
ename your directory and
files (BN_h or BNh). I will see if there is a way to allow
directory name with "-".
On Wednesday 2016-06-15 00:04, Tristan de Boer wrote:
Date: Wed, 15 Jun 2016 00:04:57
From: Tristan de Boer
Reply-To: A Mailing list for WIEN2k users
To: wien@zeus.theochem.t
Hi,
I've installed DFTD3 and am attempting to make sure it's installed
correctly, so I've been attempting to reproduce slide 20 of F. Tran's
2015 WIEN2k workshop. Are the cells in this slide held to a constant
volume as the interlayer distance is changed, or is the unit cell volume
changing as
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