Dear wien2k community
I wanted to get the elastic constants of a cubic structure using elastic module
in wien2k. I completed the calculation I am getting unacceptable values as below
in GPa:
c11= -36037.828466 c12=18133.340459 c44= 54.083125
I used the optimized correct structure
if you do not have a full initialization in these
directories. And remember, dstart needs not only *in* files, but also
case.rsp/up/dn from x lstart
On 11/15/19 4:18 PM, prasad jayasena wrote:
>
> Dear wien2k developers and users
>
> I am not sure whether there is another for
you and kindly expecting your support.
Prasad
On Thursday, November 14, 2019, 2:28:11 p.m. CST, prasad jayasena
wrote:
Dear users
I need to calculate elastic constants of a cubic material. I tried to use the
instruction given in the wien2k user guide and could create elastic, rhomb
Dear users
I need to calculate elastic constants of a cubic material. I tried to use the
instruction given in the wien2k user guide and could create elastic, rhomb,
tetra and eos directories successfully ( init_elast and elast_setup). But I am
unable to run any of the other job scripts
at] im Auftrag von Laurence
Marks [laurence.ma...@gmail.com]
Gesendet: Mittwoch, 6. November 2019 17:55
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Volume optimization
Volume optimization with SOC should work -- force optimization does not.
On Wed, Nov 6, 2019 at 10:45 AM prasad jayas
, 11:37:59 a.m. CST, Karel Vyborny
wrote:
Try using -so with lapw1, lapw2 (and if needed also with lapwso)
KV
--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459
On Fri, 8 Nov 2019, prasad jayasena wrote:
> Dear wie
Department of Materials Science and Engineering
McMaster University
JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada
Email: rub...@mcmaster.ca
Tel: +1-905-525-9140, ext. 24094
Web: http://olegrubel.mcmaster.ca
On 2019-Nov.-08 12:09, prasad jayasena wrote:
> Dear wien2k community
Dear wien2k community
I am using WIEN2k Version 18.2 and am trying to do a bandstructure calculation
of a fcc structure with spin-polarized, FM and SOC added. I first finished SCF
and saved the calculation. Then finished the scf with SOC added and saved it.
After I tried doing bandstructure.
ittwoch, 6. November 2019 17:55
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Volume optimization
Volume optimization with SOC should work -- force optimization does not.
On Wed, Nov 6, 2019 at 10:45 AM prasad jayasena
mailto:prasad@yahoo.com>> wrote:
Dear wien2k community
Is i
Dear wien2k community
Is it possible to do a volume optimization with SOC added? I tried adding -so
in the optimize.job , but it crashed.
Thank you
Prasad
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
ns ??
I don't think that at least for your U6+ there is anything to play.
For the U+5 it could be different, but again, first one would need more
info in order to be able to guide you.
Am 31.07.2019 um 18:27 schrieb prasad jayasena:
> Dear experts
>
> I am trying a test case to learn the cor
x.
N.B., I suggested some time ago adding the decomposition to (I think) lapwdm,
but did not push. Any scientist who uses Wien2k should be capable of doing this
analysis themselves.
On Wed, Jul 31, 2019 at 5:29 PM prasad jayasena wrote:
Dear experts
I am trying a test case to learn the corre
Dear experts
I am trying a test case to learn the correct procedure to check local minima.
Dear experts
I am sending this followup questions related to my previous post on " electron
occupancy in dmatup/dn" in the mailing list.
In the firt step I finished a "runsp_lapw" and saved. I checked
WAYS the recommended procedure:
init -sp
runsp
save pbe
x lapwdm -up/-dn
runsp -orb
Am 27.07.2019 um 22:00 schrieb prasad jayasena:
> Dear wien2k experts
>
> I trying to understand density matrix in my calculation with wien2k and
> I do not have a strong chemistry background.
>
>
Dear wien2k experts
I trying to understand density matrix in my calculation with wien2k and I do
not have a strong chemistry background.
I went through several research papers and mailing list. In my case.dmatdn file
I find follows
1 atom density matrix
3 0.00 0.00 0.00 L,
heochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ]):
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11050.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg5.html
On 8/1/2018 12:02 PM, prasad jayasena wrote:
Dear Wien2k developers and users
Dear Wien2k developers and users
I need to create a slab of a lattice type CYZ (orthorombic) material of 11
atoms for work function calculation. It has 3 layers in the unit cell. I tried
to follow the steps in the exercise sheet of last workshop.
_name" to the run_lapw command (Section 5.1.4 UG).
Best,
William
Le 31/07/2018 à 20:16, prasad jayasena a écrit :
Dear William
Thank you. The calculation is running now. Hope it will finish smoothly
Is there a way to set this vector files to generate in the proper pla
Prasad
On Tuesday, July 31, 2018, 12:01:33 p.m. CST, William Lafargue-dit-Hauret
wrote:
Dear Prasad,
case.vectorup/dn must be present in the scratch directory, not in the working
directory.
Best,
William
Le 31/07/2018 à 19:55, prasad jayasena a écrit :
Dear developers
Dear developers and users
I am using wien2k 17.1 version. I recently completed scf calculation without
any error (runsp_lapw -p -i 140 -ec 0.1 -cc 0.0001 -NI).
Now I tried calculation of DOS. But when I try x lapw2 -p -up -qtl I am
getting the following error.
running in single mode
- Forwarded Message - From: prasad jayasena
To: A. Mailing List for WIEN2k Users
Sent: Tuesday, July 3, 2018, 11:27:27 a.m.
CSTSubject: Error in supercell creation
Dear developers and users
I tried to create a supercell of U3O8 (sace group : Amm2, 38, orthorhombic
Dear developers and users
I tried to create a supercell of U3O8 (sace group : Amm2, 38, orthorhombic) for
predicting the work function. However I ended up with an error. Can someone
suggest me a way to do it please.
Fatal Error occured:
Unknown lattice type: CYZ
Thank you
: prasad jayasena
To: A Mailing list for WIEN2k users
Sent: Thursday, June 28, 2018, 2:14:24 p.m.
CSTSubject: Re: [Wien] How to calculate work function
Dear Professor Laurence Marks
Thank you so much for your answer. This discussion was very valuable
Prasad
On Thursday, June 28, 2018, 1:55
. (For a good calculation v5x should be small,
it will never be zero.)
Whether one should use v5 or v5c is something I have debated with myself. I
suspect that there are enough uncertainties in the XC used that they are
equally bad.
On Thu, Jun 28, 2018 at 2:21 PM, prasad jayasena wrote:
Dear
" steps to create the
super.clmsum file?
On 6/27/2018 1:36 PM, prasad jayasena wrote:
Dear Prof Gavin Abo
Thank you for your valuable instruction and for your time.
I couldn't get this corrected yet. I am giving all the steps I followed and
the recieved error below.
I am doing
g like:
mkdir super
cp super.struct ./super/super.struct
cd super
init_lapw <- Used to create super.in0
However, I cannot be of much help beyond that.
On 6/26/2018 4:42 PM, prasad jayasena wrote:
Dear developers and users
I need to calculate work function of a semiconductor. I have not
Dear developers and users
I need to calculate work function of a semiconductor. I have not done this
calculation before.
I tried to complete the MgO example in the web (2016-work shop by prof. Blaha)
and watched the video too. It explains the way for creating supercell nicely
and I could
of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von prasad
jayasena [prasad@yahoo
Dear Developers
Due to a network problem I lost connection with our computer system and after
it got fixed I had a problem of connecting with WIEN2k interface. Somehow they
fixed that problem too.But now, when I try to load my sessions from w2web,I do
not see any of my recent sessions in the
Dear Prof. Abo
Thank you very much
Prasad J..
On Tuesday, August 15, 2017 8:39 PM, Gavin Abo <gs...@crimson.ua.edu> wrote:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07551.html
On 8/15/2017 8:06 AM, prasad jayasena wrote:
Dear wien2k experts
I am
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