[Wien] LAPW1 error

2015-02-03 Thread lokanath patra
sed 's/com/1:com/g' $TMPDIR/machines .machines # Copy inpufiles to common scratch cp $WORK/*.in* $RUN cp $WORK/*.struct $RUN cp $WORK/*.klist* $RUN cp $WORK/*.kgen* $RUN cp $WORK/Cr.clmsum $RUN/Cr.clmsum cp $WORK/*.rsp* $RUN ### -- Lokanath Patra Ph.D Scholar Dept. of Physics School of Applied

Re: [Wien] running calculation

2015-07-13 Thread lokanath patra
-mesh afterwards: save_lapw first_mesh x kgen (with more points) run_lapw ... On 07/13/2015 08:00 AM, lokanath patra wrote: Dear users, A supercell calculation with lower kpoints is running and it's converging very slowly.it http://slowly.it seems to take more time than I have given

[Wien] berrypi error.

2016-01-03 Thread lokanath patra
ERSIONS/python3-3.5.0/lib/python3.5/site-packages/numpy/core/__init__.py", line 14, in from . import multiarray ImportError: cannot import name multiarray -- Lokanath Patra Ph.D Scholar Dept. of Physics School of Applied and Basic Sciences Central University of Tami

Re: [Wien] BerryPi

2016-01-29 Thread lokanath patra
I did a mistack in compilation). > > your *x nn* gives error so definitely something is wrong with struct file. > > > *Experts may help you.* > regards > Bhamu > > > > > > On Fri, Jan 29, 2016 at 11:19 AM, lokanath patra < > lokanath.patra...@gmail.com>

Re: [Wien] BerryPi

2016-01-28 Thread lokanath patra
sition for O > and 2 for Fe. So new composition is 3:1:3 while in original it is 1:1:3. > > So look on the new struct file, how you changing position of Bi and why > rmt get reduced. > > regards > Bhamu > > > > > On Fri, Jan 29, 2016 at 11:19 AM, lokanath patra &

Re: [Wien] BerryPi

2016-01-31 Thread lokanath patra
wiki/Tutorial-3:-Non-orthogonal-lattice-vectors). > Again, it makes sense only if it is not a metal. Even a semimetal works > with a shifted k-mesh. > > > Oleg > > > On Jan 31, 2016, at 2:03 AM, lokanath patra <lokanath.patra...@gmail.com> > wrote: > > > >

Re: [Wien] BerryPi

2016-01-30 Thread lokanath patra
to 0.501 and > 0. to 0.0010. > > > > Problem will be solved. > > > > regards > > > > > > > > > > Dr. K. C. Bhamu > > (UGC-Dr. D. S. Kothari Postdoc Fellow) > >

[Wien] BerryPi

2016-01-28 Thread lokanath patra
the command ''x dstart'' to initialize the electron density, it is showing 'rot-def' error. Please help. Thanks in advance. -- Lokanath Patra Ph.D Scholar Dept. of Physics School of Applied and Basic Sciences Central University of Tamil Nadu Thiruvarur Tamil Nadu - 610101 Ph no - +91-8675834507

Re: [Wien] BerryPi

2016-01-28 Thread lokanath patra
tdoc Fellow) > > Department of Physics > > Goa University, Goa-403 206 > > India > > Mob. No. +91-9782911977 > > > > On Thu, Jan 28, 2016 at 8:33 PM, lokanath patra < > lokanath.patra...@gmail.com> wrote: > > Dear Users, > > > > I am try

[Wien] Abstract submission open for International Conference on Advances in Functional Materials-ICAFM2017

2016-10-26 Thread lokanath patra
kanath -- Lokanath Patra Ph.D Scholar Dept. of Physics School of Applied and Basic Sciences Central University of Tamil Nadu Thiruvarur Tamil Nadu - 610101 Ph no - +91-8675834507 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien

Re: [Wien] Optical properties with SO coupling

2017-10-05 Thread lokanath patra
aculty of Mathematics and Physics > Charles University > Ke Karlovu 5 > 121 16 Prague > Czech Republic > > tel: +420-95155 1340 > email: ham...@karlov.mff.cuni.cz > -- > > >

Re: [Wien] Optical properties with SO coupling

2017-10-03 Thread lokanath patra
2k ver 17.1 > compared to previous w2k versions. So either use w2k version 16.1 or > smaller, or with w2k version 17.1, simply multiply all optical constants by > factor 2. > > Hoping it helps > Best regards > > Jaro > > > > On 03/10/17 21:04, lokanath patra wrote: >

Re: [Wien] Problem with Wien2k 17 installation

2017-10-12 Thread lokanath patra
need to change the $WIENROOT to the path of the new directory where > you have installed > > Wien2k17.1. > > > $WIENROOT = /cluster/home/lokanath/lib/w217 > > > Fhokrul > > > > -- > *From:* Wien <wien-boun...@zeus.theochem.tuw

Re: [Wien] Optical properties with SO coupling

2017-10-06 Thread lokanath patra
harles University > > Ke Karlovu 5 > > 121 16 Prague > > Czech Republic > > > > tel: +420-95155 1340 > > email: ham...@karlov.mff.cuni.cz<mailto:ham...@karlov.mff.cuni.cz> > > ---

Re: [Wien] Optical properties with SO coupling

2017-10-07 Thread lokanath patra
unsp_lapw -so > > I suggest that you read the post about how Imag(epsilon) can be plotted > separately, but not the Real(epsilon): > > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12116.html > > On 10/6/2017 11:34 PM, lokanath patra wrote: > >> So w

[Wien] Problem with Wien2k 17 installation

2017-10-12 Thread lokanath patra
?? Thank you and Regards, Lokanath -- Lokanath Patra Ph.D Scholar Dept. of Physics School of Applied and Basic Sciences Central University of Tamil Nadu Thiruvarur Tamil Nadu - 610101 Ph no - +91-8675834507 <http://www.avg.com/email-signature?utm_medium=email_source=link_campaign=sig-email_cont

Re: [Wien] Problem with Wien2k 17 installation

2017-10-12 Thread lokanath patra
likely can add the w217 line to the PATH, but it > might not be able to remove w215 from the PATH. To remove the w215, you > have to close and open a new terminal or restart the computer so that the > previous environmental variables are wiped and then the new .bashrc is > loaded. &

Re: [Wien] Spontaneous polarization of PbTiO3

2018-05-07 Thread Lokanath Patra
lt;https://maps.google.com/?q=359,+1280+Main+Street+West,+Hamilton,+Ontario+L8S+4L8,+Canada=gmail=g> > Email: rub...@mcmaster.ca > Tel: +1-905-525-9140, ext. 24094 > Web: http://olegrubel.mcmaster.ca > > On 2018-May-02 08:38, Lokanath Patra wrote: > >> Dear all, >> >&g

Re: [Wien] Spontaneous polarization of PbTiO3

2018-05-10 Thread Lokanath Patra
-centrosymmetric structures. Regards Lokanath On Tue, May 8, 2018 at 2:08 PM, Lokanath Patra <lokan...@students.cutn.ac.in > wrote: > Dear Gavin, > > Now I have used the same tetragonal structure with centrosymmetric atomic > positions. I am attaching the file. The polar

[Wien] Spontaneous polarization of PbTiO3

2018-05-02 Thread Lokanath Patra
/m2 (as the cubic system doesn't posses any polarization) which is very low as the reported values are around 80 to 100 ┬ÁC/cm2. Please help me. Regards Lokanath -- Lokanath Patra Ph.D Scholar Dept. of Physics School of Applied and Basic Sciences Central University of Tamil Nadu Thiruvarur Tamil

Re: [Wien] BerryPi

2017-10-26 Thread lokanath patra
;> >> Problem will be solved. >> >> regards >> >> >> >> >> >> >> >> >> >> *Dr. K. C. Bhamu(UGC-Dr. >> D. S. Kothari Postdoc Fellow)Department of PhysicsGoa University

[Wien] Orbital polarization correction

2018-07-26 Thread Lokanath Patra
Dear Wien2K experts, How to perform calculations for orbital polarization correction which enhances the orbital polarization? Best regards Lokanath -- Lokanath Patra Ph.D Scholar Dept. of Physics School of Applied and Basic Sciences Central University of Tamil Nadu Thiruvarur Tamil Nadu

Re: [Wien] Regarding error message on using xcrysden with wien2k18.2

2018-08-07 Thread Lokanath Patra
ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > wien@zeus.theochem.tuwien.ac.at/index.html > > -- Lokanath Patra Ph.D Scholar Dept. of Physics School of Applied and Basic Sciences Central University of Tamil Nadu Thiruvarur Tamil