compile.msg in this
directory
done.
Compile time errors (if any) were:
make[1]: *** [lapw0] Error 1
make: *** [seq] Error 2
grep: No match.
grep: No match.
On Tue, Oct 3, 2017 at 11:16 AM, Rajneesh Chaurasiya <rajnano2...@gmail.com>
wrote:
> Dear Sir,
>
> After your suggesti
in the corresponding SRC_* directory for the
compilation log and more info on any compilation problem.
On Mon, Oct 2, 2017 at 6:29 PM, Rajneesh Chaurasiya <rajnano2...@gmail.com>
wrote:
> Dear Wien2k users,
>
> I am installing Wien2k 17.1 in cluster using gfortran compiler a
: *** [ncmsymmetry] Error 1
Check file compile.msg in the corresponding SRC_* directory for the
compilation log and more info on any compilation problem.
--
Thanks & Regards
Rajneesh Chaurasiya
Research Scholar
IIT Jodhpur, India
Mob. No. +91-9584499697
+91-761095
ards
Rajneesh Chaurasiya
Research Scholar
IIT Jodhpur, India
Mob. No. +91-9584499697
+91-7610950803
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SEARCH the MAILING-LIST at:
Dear Sir,
I have optimized monolayer structure of HgS using LDA method and computed
electronic band structure, which shows the metallic character but i found
negative value of Fermi energy.
So what is the meaning of negative Fermi energy?
Thank you
--
Thanks & Regards
Rajneesh Chaura
Dear Sir,
I want to compute the electronic properties of monolayer means how the band
gap of monolayer are changes with the applied electric field. link of
reference paper also attached in the previous mail.
Thank you..
On Mon, Feb 20, 2017 at 9:50 AM, Rajneesh Chaurasiya <rajnano2...@gmail.
in the wien2k code?
if its possible, then how to compute please tell me little bit about it..
thank you
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Rajneesh Chaurasiya
Research Scholar
IIT Jodhpur, India
Mob. No. +91-9584499697
+91-7610950803
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: .070052345000 CTEST:
.948497 LAPW0 END LAPW1 ENDFOURIR2 - Error*
please suggest me the possible reason...
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Rajneesh Chaurasiya
Research Scholar
IIT Jodhpur, India
Mob. No. +91-9584499697
+91-7610950803
___
i am using the same input parameter reported in published
paper..
these all above papers used wien2k code to compute the properties...
What will be the possible reason?
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Rajneesh Chaurasiya
Research Scholar
IIT Jodhpur, India
Mob. No. +91-9584499697
value.
i also searched in your mailing but same problem found by some other users
but i could not find the proper solution.
I have seen the .struct file in VESTA which is looking fine as per my
knowledge.
So please suggest me where i did wrong in calculation.
-
Thanks & Regards
Rajn
answer of this question please let me know..
Thank you all
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Rajneesh Chaurasiya
Research Scholar
IIT Jodhpur, India
Mob. No. +91-9584499697
+91-7610950803
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varied from 7 to 6
but i could not initialize. so please give me idea why *L2main - QTL-B
Error *is occuring by increasing the number of Kpoints how we can resolve
this problem.
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Rajneesh Chaurasiya
Research Scholar
IIT Jodhpur, India
Mob. No. +91-9584499697
00403289 Unknown Unknown Unknown
this error is occurs when i give the command x optic. in this calculation
we have used 12 core and 144 processor.
the procedure which i follow for optical properties is
x kgen
x lapw1
x lapw2 -fermi
x optic
--
Thanks & Regards
Rajn
Dear All,
My system is face centered cubic Fm-3m and .ps attached through this mail
thank you
On Tue, Dec 13, 2016 at 5:00 PM, Rajneesh Chaurasiya <rajnano2...@gmail.com>
wrote:
> Dear all.
>
> I have optimised the cubic structure by calculating the total energy with
> v
& Regards
Rajneesh Chaurasiya
Research Scholar
IIT Jodhpur, India
Mob. No. +91-9584499697
+91-7610950803
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of the InN is attached through this mail.
Before this, i never face such types of problem. so please tell me where is
my mistakes
--
Thanks & Regards
Rajneesh Chaurasiya
Research Scholar
IIT Jodhpur, India
Mob. No. +91-9584499697
+91-7610950803
InN44.cif
Description: CIF chemical
theory used to generate the structS file?
Why these 18 strcutS generate in my case? While i have only four different
atom.
Thank You
On Sun, May 1, 2016 at 1:11 PM, Rajneesh Chaurasiya <rajnano2...@gmail.com>
wrote:
> Dear Gavin,
> Are you sure that after changing the space group
verified this problem in your given examples of NaCl and SrTiO3.
So can you explain this problem in more details???
Thank you
On Wed, Apr 27, 2016 at 2:29 PM, Rajneesh Chaurasiya <rajnano2...@gmail.com>
wrote:
> Dear Sir,
>
> I have computed the phonon spectrum of example of
en created.
_
___ _ __ __| |
/ _ \ '_ \ / _` |
| __/ | | | (_| |
\___|_| |_|\__,_|
--
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Rajneesh Chaurasiya
Junior Research Fellow
IIT,Jodhpur, India
Mob. No. +91-9584499697
+91-7610950803
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this steps the erorrs looks like...
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Rajneesh Chaurasiya
Junior Research Fellow
IIT,Jodhpur, India
Mob. No. +91-9584499697
+91-7610950803
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Dear Sir,
Please suggest me steps used to install a Boltztrap package...
Thank you..
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Rajneesh Chaurasiya
Junior Research Fellow
IIT,Jodhpur, India
Mob. No. +91-9584499697
+91-7610950803
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On Mon, Apr 11, 2016 at 8:19 PM, Rajneesh Chaurasiya <rajnano2...@gmail.com>
wrote:
>
> Dear Sir,
> I installed the phonopy version 10.0 successfully but i put the command
> line it showing the error like this.
> Please suggest me.
>
> [ambeshst@IITJ_HPC NaCl-wien2k]$ phon
me/IITJHOME/ambeshst/win2k13mpi/python/lib/python2.7/site-packages/matplotlib-1.5.0-py2.7-linux-x86_64.egg/matplotlib/fontconfig_pattern.py",
line 25, in
from pyparsing import Literal, ZeroOrMore, \
ImportError: No module named pyparsing
On Wed, Mar 30, 2016 at 4:15 PM, Rajneesh Chaurasiya
hon setup.py install
On Tue, Mar 29, 2016 at 3:44 PM, Rajneesh Chaurasiya <rajnano2...@gmail.com>
wrote:
> Dear Gavin,
>
> I think, I installed the Phonopy successfully and set the Path correctly.
> but when i give the command
>
> [ambeshst@IITJ_HPC tests]$ phono
%s contains only forces of %d atoms" % (
^
SyntaxError: invalid syntax
Please give me your ideas why it is showing this error.
On Tue, Mar 29, 2016 at 11:39 AM, Rajneesh Chaurasiya <rajnano2...@gmail.com
> wrote:
> Dear Gavin,
>
> I have again ins
-wien2k]$ phonopy --wien2k -c NaCl.struct -d
--dim="2 2 2"
Please aware me for my mistakes
On Sat, Feb 20, 2016 at 12:14 PM, Rajneesh Chaurasiya <rajnano2...@gmail.com
> wrote:
>
> Dear gavin,
>
> I have modified the .bashrc file, which i am attaching through this mail
&
Dear gavin,
I have modified the .bashrc file, which i am attaching through this mail
and also the some one image file which contains the file inside the python
folder.
please find the attached files and give your suggestions..
bashrc
Description: Binary data
so please check whether this is correct or
not..
please suggest your suggestion..
On Sat, Feb 13, 2016 at 12:38 PM, Rajneesh Chaurasiya <rajnano2...@gmail.com
> wrote:
>
>
> Dear Gavin,
>
> I have installed newer version of phonopy package
> https://sourceforge.net/proj
Dear sir,
I installed the phonopy package for phonon calculation. I have used the
hexagonal ZnO structure for phonon calculation so i make a supercell
(2*2*2) and initialize the structure. after initialization it required to
find the force on the each atom so used scf2forces but it showing some
Dear Gavin,
I have installed newer version of phonopy package
https://sourceforge.net/projects/phonopy/files/phonopy/phonopy-1.10/phonopy-1.10.0.tar.gz/download
and it required the scf2forces which i get from
http://www.wien2k.at/reg_user/unsupported/ but it showing the error, which
i have seen
Dear sir,
I installed the phonopy package for phonon calculation. I have used the
hexagonal ZnO structure for phonon calculation so i make a supercell
(2*2*2) and initialize the structure. after initialization it required to
find the force on the each atom so used scf2forces but it showing some
i have completed the init_lapw successfully but when i run_lapw then the
following error come in to existence. which i have shown through the
attached file.
so please help me what are the problem in my calculation
On Tue, Nov 24, 2015 at 2:40 PM, Rajneesh Chaurasiya <rajnano2...@gmail.com>
Dear Sir,
currently i have started to work on the double perovskite material. so
during initialization i faces some problem with dstart error whose
case.struct file has been attached with this mail so please help me to
solve this problem.
bzwo.struct
Description: Binary data
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