I have a doubt regarding your meaning of LSDAmBJ potential. In your paper
physical review b 85,205108(2012) eq. 1 (mBJ exchange potential) contains a
parameter c, which is invesely propotional to square root of Vcell: the unit
cell volume. Which means it is related to lattice constant.
Would you
Use the elastic calculation packages available in the wien2k unsupported goodies
--
Sent from my Nokia phone
--Original message--
From: Mourad Karima
To: "wien at zeus.theochem.tuwien.ac.at"
List-Post: wien@zeus.theochem.tuwien.ac.at
Date: Wednesday, March 20, 2013 7:14:35 PM UT
Unknown Unknown
> stop error
My computer is i3 hp desktop. I used intel fortran composer xe
(l_fcompxe_2013.1.117.tgz) and wien2k 12. And my operating system is centos6.
Help required.
Thanks
Yours sincerely
Jameson Maibam
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Are thesese version 3.3.2 and version 3.3.3 fftw3 library files?
Yours sincerely
Jameson Maibam
From: Gavin Abo
To: A Mailing list for WIEN2k users
Sent: Monday, 28 January 2013 3:44 PM
Subject: [Wien] fftw3 include files
I just want to
Dar Gavin, would you please tell me how to apply the fftpack patch.
Yours sincerely
Jameson Maibam
From: Gavin Abo
To: A Mailing list for WIEN2k users
Sent: Monday, 28 January 2013 1:40 PM
Subject: Re: [Wien] LAPW0 error
It looks like you are using the
ely
Jameson Maibam
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Dear support,
is it necessary to perform magnetic calculation for getting elastic constants
of magnetic materials.
Yours sincerely
Jameson Maibam
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Dear prof.? Peter Blaha
I am facing a problem in x sgroup of orthombhic phase CaTiO3, space group 62
Pbnm.
Please suggest
Jameson Maibam
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Dear Tarik,
I am intrested in your work with critic package. I tried to use it with wien2k
11. But the user guide is too tough for me to follow. Would you please help me.
Thanks in advance
Yours sincerely
Jameson Maibam
From: Tarik Ouahrani
To: wien2k
Can anybody tell me how to use OpenDX with Wien2k for charge density plots
?
Jameson Maibam
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help.
Thanks in advance.
Yours sincerely
Jameson Maibam
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luded in
PATH." Can anyone tell me the meaning of this.
Yours sincerely
Jameson Maibam
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What I mean is if you suggest?modified mBJ parameters (PRB 85, 155109) for
semiconductors (gaps below 5 eV), what will be suitable for semiconductors
whose band gaps are above 5 eV. I tried mBJ and got below 5eV. What is your
opinion in this case?
Yours sincerely
Jameson Maibam
Dear sir, please suggest suitable exchange correlation?for ZrO2 in monoclinic
structure. Its reported band gap using GoWo is 5.34eV . My experimental groups
got 5.5eV.
Yours sincerely
Jameson Maibam
- Original Message -
From: Peter Blaha
To: A Mailing list for WIEN2k users
Cc:
Sent
Dear sir, using wien2k in windows xp might be reported earlier, but to me this
is the first time. How did you install? Would you please let me know all the
steps you have done?
Yours sincerely
Jameson Maibam
From: Viktor Zano
To: Wien2k mailing list
Sent
Choose I for the compiling option, download the attatched file for licence.
?
Good luck
Jameson
From: AJAY SINGH VERMA
To: wien zeus
Sent: Tuesday, 7 August 2012 11:14 AM
Subject: [Wien] compilation problem
sir
as? i have 12.1 version of compiler but
?? Unknown? Unknown
?
>?? stop error
In the latest mails, options of linking for parallel mode are discussed. Is
there any options needed for non parallel mode.
Yours sincerely
Jameson Maibam
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&l
It was my mistake that I downloaded the executable tar file. Now I got it in
the complete source code.
Thank you,
Jameson Maibam
- Original Message -
From: Peter Blaha
To: A Mailing list for WIEN2k users
Cc:
Sent: Wednesday, 25 July 2012 7:14 PM
Subject: Re: [Wien] Wien2k 12
It
Dear Prof Blaha,
the new upgraded WIEN2k 12 does not have the executable file (expand_lapw). Is
it replaced by another name.
Yours sincerely
Jameson Maibam
Assam University
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Have you tried set automatically rmt. reduce it by 3-4%.
Jameson Maibam
Assam University
From: Sudipta Kanungo
To: Wien at zeus.theochem.tuwien.ac.at
Sent: Thursday, 19 July 2012 11:40 AM
Subject: [Wien] Initializing Problem
I am facing a problem in
Dear, Dr. Sadhna Singh
I have also experienced such type of errors some days earlier. It is better to
use intel fortran composer update 3 instead of update 11. It may be necessary
to give a processor-specific
opt
In the edit mail option
Receive your own posts to the list?
Ordinarily, you will get a copy of every message you post to the list. If you
don't want to receive this copy, set this option to No.
click yes
Jameson Maibam
From: Sudipta Kanungo
To: Wi
differently. I have found that the
bandstructures of these two looks exactly the same and are naer about 4ev.?It
seems that mBJ potential work has no contribution. Kinly help me.
Yours sincerely
Jameson Maibam
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w2web after using the mBJ potential. Is
is to be run in the terminal?
Please help
Thanks in advance
Yours sincerely
Jameson Maibam
___
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
plotted after running the mBJ
potential, i.e, before running mbj or after running mbj or do we have any
choice of plotting?
Please help
Yours sincerely
Jameson Maibam
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sincerely
Jameson Maibam
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? Unknown
0.251u 0.004s 0:00.31 80.6% 0+0k 3456+48io 16pf+0w
error: command?? /home/james/wien2k/irrep irrep.def?? failed
Please help me.
Jameson Maibam
Assam University
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mposer xe
11.9.2011. In this case even TiC is unable to run. The following message came:
LAPW0 ENDforrtl: severe (174): SIGSEGV, segmentation fault occurred> stop
error
Please help me to get me out of these problems.
Yours sincerely
Jameson Maibam
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his error.
Thanks in advance
Jameson Maibam
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the cause of this error.
please help
thanks in advance
Jameson Maibam
Assam University
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and never end.
Please help.
Jameson Maibam
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15624+5168io 72pf+0w
error: command /home/james/wien2k/lapw1 lapw1.def failed
> stop error
?
?
What might be the cause of this error.
Please help me
?
Jameson Maibam
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n0 in the src_templates. Please help me to find.
?
Thanks in advance
Jameson Maibam
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while loading shared libraries: libiomp5.so:
cannot open shared object file: No such file or directory > stop error
?
Please help me.
?
Jameson Maibam
Assam university?
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such file or directory
> stop error
?
Would you please tell me the necessary files that are required for wien2k to
run properly. Is it a problem in glibc?
?
I am using dell inspiron 1525 having intel centrino duo.
?Please help
Jameson Maibam
Assam University
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Hit Enter to continue
??
Please help me
?
Jameson Maibam
?
Assam University Silchar
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? stop error
?
please help
?
Jameson Maibam
Assam University
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while loading shared libraries:
libmkl_intel_lp64.so: cannot open shared object file: No such file or directory
> stop error
What might be the cause of this error and how to overcome it.
Please help.
?
Jameson Maibam
Research Scholar
Assam University, Silchar
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ommand /home/james/WIEN2k/lapw1 lapw1.def failed
> stop error
What might be the cause of this error.
Please help
Jameson Maibam
Assam University, Silchar
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8.0% 0+0k 18776+424io
> 49pf+0w
> lapw1 (22:09:07) Bus error
0.360u 0.016s 0:00.49 75.5% 0+0k 4592+256io 16pf+0w
error: command /home/james/WIEN2k/lapw1 lapw1.def failed
> stop error
?
What might be the cause of this error.
Please help
?
Jameson Maibam
Assam Univers
Dear WIEN2k users and developers, I have a problem in installation of WIEN2k 11
using intel composer xe 2011. I have downloaded the intel fortran
composer xe 2011 from the trial using site. It was succesfully installed in my
ubuntu 11.10 64 bit. My computer is having intel centrino duo.?I have f
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