[Wien] daily wien2k mails

[Ramkumar Thapa]

Sir,
I was earlier receiving daily wien2k emails in my
rktt at sancharnet.inaccount. Now this email id of mine is inactive due
to tecnical problems
during last one year and I do not have access to all the educative emails
which I used to send and receive. May I therefore now request you to change
the email address to r.k.thapa at gmail.com and please keep sending the  daily
emails .
Thanking you,
Sincerely yours
Dr.R.K.Thapa
INDIA
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[Wien] orbital moment and LDA+U

[Bin Shao]

Dear Peter Blaha,

Thank you for your reply.

If I want to do a calculation using LDA+U+SO to get HFF, how to set the
values of RINDEX and LSINDEX, thank you in advance.

On Mon, Jun 14, 2010 at 1:06 PM, Peter Blaha
wrote:

> Now I want to calculate the orbital moment of Fe atom and I have some
>> problems:
>>
> Yes, you need to include SO to get the orbital moment.
>
>
>
>> 1 Should I do the calculation with SOC if I want to calculate the orbital
>> moment? Or just set the RINDEX=1LSINDEX=3 in the case.indm and add -dm in
>> the runsp command.
>> 2 Since I need use LDA+U and set RINDEX=0LSINDEX=0 in case.indm to get a
>> correct result, how can I set the RINDEX=1LSINDEX=3 in the case.indm to get
>> the orbital moment?
>>
>
> When using SO + LDA+U the orbital moment will be automatically printed
> (with the default RINDEX=0LSINDEX=0).
>
>
>  3 In the notes about spin-orbit, I found "s-o non-scf" and how can I
>> achieve this?
>>
>
> runsp -orb -so -i 1
> --
> -
> Peter Blaha
> Inst. Materials Chemistry, TU Vienna
> Getreidemarkt 9, A-1060 Vienna, Austria
> Tel: +43-1-5880115671
> Fax: +43-1-5880115698
> email: pblaha at theochem.tuwien.ac.at
> -
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>



-- 
Bin Shao
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1118 at gmail.com
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[Wien] orbital moment and LDA+U

[Peter Blaha]

AFTER the scf-cycle (runsp -orb -so) you change case.indmc as indicated 
in the UG and run
 x lapwdm -so -up
twice with the inputs for orbital and dipolar HFF.


Am 15.06.2010 03:08, schrieb Bin Shao:
> Dear Peter Blaha,
>
> Thank you for your reply.
>
> If I want to do a calculation using LDA+U+SO to get HFF, how to set the
> values of RINDEX and LSINDEX, thank you in advance.
>
> On Mon, Jun 14, 2010 at 1:06 PM, Peter Blaha
> mailto:pblaha at theochem.tuwien.ac.at>> 
> wrote:
>
> Now I want to calculate the orbital moment of Fe atom and I have
> some problems:
>
> Yes, you need to include SO to get the orbital moment.
>
>
>
> 1 Should I do the calculation with SOC if I want to calculate
> the orbital moment? Or just set the RINDEX=1LSINDEX=3 in the
> case.indm and add -dm in the runsp command.
> 2 Since I need use LDA+U and set RINDEX=0LSINDEX=0 in case.indm
> to get a correct result, how can I set the RINDEX=1LSINDEX=3 in
> the case.indm to get the orbital moment?
>
>
> When using SO + LDA+U the orbital moment will be automatically printed
> (with the default RINDEX=0LSINDEX=0).
>
>
> 3 In the notes about spin-orbit, I found "s-o non-scf" and how
> can I achieve this?
>
>
> runsp -orb -so -i 1
> --
> -
> Peter Blaha
> Inst. Materials Chemistry, TU Vienna
> Getreidemarkt 9, A-1060 Vienna, Austria
> Tel: +43-1-5880115671
> Fax: +43-1-5880115698
> email: pblaha at theochem.tuwien.ac.at
> 
> -
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at  zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
>
> --
> Bin Shao
> College of Information Technical Science, Nankai University
> 94 Weijin Rd. Nankai Dist. Tianjin 300071, China
> Email: binshao1118 at gmail.com 
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
Peter Blaha
Inst.Materialchemie, TU Wien
Getreidemarkt 9
A-1060 Vienna
Austria

[Wien] Problem After Userconfig

[JUPHY SANJAY]

Respected Dr. Martin Kroeker, & all wien2k users
As you told run again siteconfig but I already run sitconfig two times.But
Problem  are not resolving.Sir may I request you to give me any other idea
to resolve this problem.Sir, I will be very grateful to you.

Thanks and Regards

SANJAY KUMAR SINGH.
Research Scholar.
Condensed Matter Theory Group.
School Of Studies In Physics.
Jiwaji University.
Gwalior (M.P)? 474 011.
India.
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[Wien] Problem After Userconfig

[Martin Kroeker]

Apparently userconfig is only able to make the change from /usr/bin/perl
to something else, but will not undo any such changes. 
You either have to edit w2web and all .pl files under SRC_w2web/htdocs 
and SRC_w2web/libs and change the first line of each file back to 
"#!/usr/bin/perl", 
or reinstall the w2web package (download and unpack SRC_w2web.tar)

-- 
Dr. Martin Kroekermartin at ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg

[Wien] dstart error

[Subhra Kulshrestha]

Respected Sir and all wien2k users,

Till yesterday night I did my calculations successfully with WIEN2K 9.? I was 
doing the caclualtions successfully for last few months.? By todays morning I 
am trying to persue the same work which I did yesterday or before, are now 
giving problems when I try to run the program.? When I tried with my all the 
earlier completed calculations also I am facing the same problem with the 
message as below :


Commandline: x dstart  -c

Program input is: ""





DSTART - Error
0.000u 0.000s 0:00.00 0.0%  0+0k 0+0io 0pf+0w




Continue withinitlapw

Is there any error with the WIEN2K program or my installation get corrupt ?

Kindly help to resolve this.

Regards,
 Subhra Kulshrestha
Senior Research Fellow(CSIR)
Condensed Matter Theory Group
School of Studies in Physics, Jiwaji University
Gwalior 474011? (M.P.) INDIA


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[Wien] linearisation energy

[Ramkumar Thapa]

Hellow WIEN2k users,
Can any one tell me how to change the linearisation energy, in which file to
change.
Thanks in advance.
R.K.Thapa
INDIA
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[Wien] linearisation energy

[Stefaan Cottenier]

> Can any one tell me how to change the linearisation energy, in which 
> file to change.

Search the usersguide for 'linearization', and you will find the answer 
(e.g. 5th occurrence of the word).

The second link at http://www.wien2k.at/reg_user/textbooks/ might help 
as well (chapter 6).

Stefaan

[Wien] linearisation energy

[Mohamad Monazam]

case.in1

 Mohamad Reza A. Monazam
Johannes Kepler Universit?t, Linz, Austria





From: Ramkumar Thapa 
To: Mailing list for WIEN2k users 
Sent: Tue, June 15, 2010 1:01:13 PM
Subject: [Wien] linearisation energy

Hellow WIEN2k users,
Can any one tell me how to change the linearisation energy, in which file to 
change.
Thanks in advance.
R.K.Thapa
INDIA



  
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[Wien] linearisation energy

[Ghosh SUDDHASATTWA]

Please run the usual SCF with in1new or in1ef switch and check the case.in1
file. 

 

Cheers 

 

 

  _  

From: wien-boun...@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Ramkumar Thapa
Sent: Tuesday, June 15, 2010 4:31 PM
To: Mailing list for WIEN2k users
Subject: [Wien] linearisation energy

 

Hellow WIEN2k users,

Can any one tell me how to change the linearisation energy, in which file to
change.

Thanks in advance.

R.K.Thapa

INDIA

 

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[Wien] a parallel error of lapw0 with MBJLDA potential (updated)

[wanxiang feng]

All results became reasonable,

Thanks for your help!

Feng


2010/6/14 Peter Blaha :
>> 1. I do not fully understand what you mean that "It is probably
>> completely uncritical for the gap,...".
>> After the temporary fixed in brj.f, can the code deal with correctly
>> the system which have very heavy elements?
>> ?and their bandgaps are reasonable?
>
> Yes.
>
>> 2. We doubt that there are still some bugs in lapw0_mpi, because the
>> bandgap is different,
>>
>> Ge:
>> 0.85eV ?(lapw0)
>> 0.71eV ?(lapw0_mpi)
>
> There was still a bug in the interstitial region in case you have more
> processors than atoms.
> It has been fixed and the new version is on the web.
>
> PS: This new version includes also improved W2kutil and W2kinit subroutines,
> which also compile under Sun Solaris.
> --
>
> ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?P.Blaha
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671 ? ? ? ? ? ? FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at ? ?WWW:
> http://info.tuwien.ac.at/theochem/
> --
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

[Wien] thanks

[Ramkumar Thapa]

Thanks a lot for helping me to subscribe to daily wien emails. I am now
receiving the emails in r.k.thapa at gmail.com.
Regards
Dr.R.K.Thapa
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[Wien] new user in mailing list

[ibrahim soliman]

Hi
i want to sharing in mailing list
to receive the wien2k mails
thanks
ibrahim
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[Wien] fftw2 mpi fortran wrappers

[Laurence Marks]

Has anyone got the fftw that comes with mkl to work in lapw0? It looks
like Intel does not ship the relevant fortran wrappers (just C), and
my C is horrible.

-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering and imaging to study the structure of matter.

[Wien] fftw2 mpi fortran wrappers

[Jian-Xin Zhu]

Hi Laurence,

It is located in mkl/interfaces (or mkl/versionnumber/interfaces  
depending on how mkl is installed on your machine),
where you can find the directories like fftw2xc, fftw2xf etc.
Go into fftw2xf folder, you will find the makefile. In this file, a  
"help" instruction  for installation
is documented at the beginning of the file.

Please let me know whether it is what you want.

Sincerely yours,

Jian-Xin

--

Jian-Xin Zhu, Ph.D
Theorertical Division, MS B262
Los Alamos National Laboratory
Los Alamos, NM 87545
Phone: (505) 667 2363
Fax: (505) 665 4063
Emai: jxzhu at lanl.gov
Email (backup): physjxzhu at gmail.com
URL: http://theory.lanl.gov



On Jun 15, 2010, at 11:35 AM, Laurence Marks wrote:

> Has anyone got the fftw that comes with mkl to work in lapw0? It looks
> like Intel does not ship the relevant fortran wrappers (just C), and
> my C is horrible.
>
> -- 
> Laurence Marks
> Department of Materials Science and Engineering
> MSE Rm 2036 Cook Hall
> 2220 N Campus Drive
> Northwestern University
> Evanston, IL 60208, USA
> Tel: (847) 491-3996 Fax: (847) 491-7820
> email: L-marks at northwestern dot edu
> Web: www.numis.northwestern.edu
> Chair, Commission on Electron Crystallography of IUCR
> www.numis.northwestern.edu/
> Electron crystallography is the branch of science that uses electron
> scattering and imaging to study the structure of matter.
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

[Wien] fftw2 mpi fortran wrappers

[Laurence Marks]

But... not the mpi interfaces, they only appear to exist for C.

On Tue, Jun 15, 2010 at 12:49 PM, Jian-Xin Zhu  wrote:
> Hi Laurence,
>
> It is located in mkl/interfaces (or mkl/versionnumber/interfaces depending
> on how mkl is installed on your machine),
> where you can find the directories like fftw2xc, fftw2xf etc.
> Go into fftw2xf folder, you will find the makefile. In this file, a "help"
> instruction ?for installation
> is documented at the beginning of the file.
>
> Please let me know whether it is what you want.
>
> Sincerely yours,
>
> Jian-Xin
>
> --
> 
> Jian-Xin Zhu, Ph.D
> Theorertical Division, MS B262
> Los Alamos National Laboratory
> Los Alamos, NM 87545
> Phone: (505) 667 2363
> Fax: (505) 665 4063
> Emai: jxzhu at lanl.gov
> Email (backup): physjxzhu at gmail.com
> URL: http://theory.lanl.gov
> 
>
>
> On Jun 15, 2010, at 11:35 AM, Laurence Marks wrote:
>
>> Has anyone got the fftw that comes with mkl to work in lapw0? It looks
>> like Intel does not ship the relevant fortran wrappers (just C), and
>> my C is horrible.
>>
>> --
>> Laurence Marks
>> Department of Materials Science and Engineering
>> MSE Rm 2036 Cook Hall
>> 2220 N Campus Drive
>> Northwestern University
>> Evanston, IL 60208, USA
>> Tel: (847) 491-3996 Fax: (847) 491-7820
>> email: L-marks at northwestern dot edu
>> Web: www.numis.northwestern.edu
>> Chair, Commission on Electron Crystallography of IUCR
>> www.numis.northwestern.edu/
>> Electron crystallography is the branch of science that uses electron
>> scattering and imaging to study the structure of matter.
>> ___
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>



-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering and imaging to study the structure of matter.