[Wien] Querie on the -i switch for iterations_Spin Polarized Cases

[Ghosh SUDDHASATTWA]

Dear Wien2k users, 

I was trying to volume optimize (some 5 structure changes, 4 atoms per
lattice) a cubic case with the command in the optimize.job

Runsp_lapw -cc 0.0001 -ec 0.0001 -i 90 -so -p 

However, in one or two cases, the SCF did not converge. What changes could
be made keeping the same accuracy of charge and energy convergence. 

 

SUDDHASATTWA GHOSH 

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[Wien] Orbital moment

[Jin Hyo-sun]

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[Wien] Orbital moment

[susanta mohanta]

run xlapwdm -up or click dm switch on the w2web. You can find orbital moment
in case.scfdmup file.

2010/10/27 Jin Hyo-sun 

>Dear all,
>
>
>
> I am calculating spin-orbit coupling calculations.
>
> But i didn't find orbital moments in scf file.
>
> Where do i find orbital moments?
>
>
>
> thank you.
>
>
>
>
>
>
>
> ??? ?? ?? ??? ^^
>
> 
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
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[Wien] Querie on the -i switch for iterations_Spin Polarized Cases

[Gerhard Fecher]

Do you realy need the charge convergency  ?cc 0.0001 for the volume 
optimization ?
What for ?

For a rough estimate ?ec 0.0001 may be fine, you can sharpen the convergency 
criteria afterwards.
Then try for example ?cc 0.001 ?ec 0.1 and  increase the k-points (copy the 
clm files don't use charge extrapolation in the second step)
check if the relaxed volume is different.

Sometimes a lot of 0's don't help a lot.

Ciao
Gerhard


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz

Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at 
zeus.theochem.tuwien.ac.at]" im Auftrag von "Ghosh SUDDHASATTWA 
[ssghosh at igcar.gov.in]
Gesendet: Mittwoch, 27. Oktober 2010 06:45
Bis: 'A Mailing list for WIEN2k users'
Betreff: [Wien] Querie on the -i switch for iterations_Spin Polarized Cases

Dear Wien2k users,
I was trying to volume optimize (some 5 structure changes, 4 atoms per lattice) 
a cubic case with the command in the optimize.job
Runsp_lapw ?cc 0.0001 ?ec 0.0001 ?i 90 ?so ?p
However, in one or two cases, the SCF did not converge. What changes could be 
made keeping the same accuracy of charge and energy convergence.

SUDDHASATTWA GHOSH

[Wien] select complex calculation by using init_lapw

[Bin Shao]

Dear all,

I intend to initialize a complex calculation by using init_lapw, but I have
no idea how to make it for the information in init_lapw -h do not mention
option about complex calculation (e.g. -c), or I just need to initialize a
normal calculation and then copy the case.in* files into case.in*c?

Thank you in advance!

Best regards,

-- 
Bin Shao, Ph.D. Candidate
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] select complex calculation by using init_lapw

[Peter Blaha]

init_lapw will determine the symmetry by itself and will find out that you do 
not have inversion symmetry.
No need to worry.

Am 27.10.2010 09:12, schrieb Bin Shao:
> Dear all,
>
> I intend to initialize a complex calculation by using init_lapw, but I have 
> no idea how to make it for the information in init_lapw -h do not mention 
> option about complex
> calculation (e.g. -c), or I just need to initialize a normal calculation and 
> then copy the case.in * files into case.in *c?
>
> Thank you in advance!
>
> Best regards,
>
> --
> Bin Shao, Ph.D. Candidate
> 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

-- 

   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.atWWW: http://info.tuwien.ac.at/theochem/
--

[Wien] Querie on the -i switch for iterations_Spin Polarized Cases

[Ghosh SUDDHASATTWA]

Thank you Gerhard, 
My idea was to calculate enthalpy of formation of a typical Laves phase AB2
And for all the individual components 
I used 
Run_lapw -cc 0.0001 -ec 0.0001 -so -i 90 -p 
I thought it might work for AB2 as well. But I did not get a smooth
variation of the volume with energy. 
I also used 
Run_lapw -cc 0.0001 -ec 0.1 -in1ef -p which work beautifully for Fe_bcc 

The idea therefore is two fold; one to get the desired accuracy and the
second that nobody should question the result !!

SG 


-Original Message-
From: wien-boun...@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Gerhard Fecher
Sent: Wednesday, October 27, 2010 12:34 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Querie on the -i switch for iterations_Spin Polarized
Cases

Do you realy need the charge convergency  -cc 0.0001 for the volume
optimization ?
What for ?

For a rough estimate -ec 0.0001 may be fine, you can sharpen the convergency
criteria afterwards.
Then try for example -cc 0.001 -ec 0.1 and  increase the k-points (copy
the clm files don't use charge extrapolation in the second step)
check if the relaxed volume is different.

Sometimes a lot of 0's don't help a lot.

Ciao
Gerhard


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz

Von: wien-bounces at zeus.theochem.tuwien.ac.at
[wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "Ghosh
SUDDHASATTWA [ssghosh at igcar.gov.in]
Gesendet: Mittwoch, 27. Oktober 2010 06:45
Bis: 'A Mailing list for WIEN2k users'
Betreff: [Wien] Querie on the -i switch for iterations_Spin Polarized Cases

Dear Wien2k users,
I was trying to volume optimize (some 5 structure changes, 4 atoms per
lattice) a cubic case with the command in the optimize.job
Runsp_lapw -cc 0.0001 -ec 0.0001 -i 90 -so -p
However, in one or two cases, the SCF did not converge. What changes could
be made keeping the same accuracy of charge and energy convergence.

SUDDHASATTWA GHOSH
___
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Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

[Wien] select complex calculation by using init_lapw

[Bin Shao]

Dear Prof. Peter Blaha,

Thank you for your reply!


On Wed, Oct 27, 2010 at 3:37 PM, Peter Blaha
wrote:

> init_lapw will determine the symmetry by itself and will find out that you
> do not have inversion symmetry.
> No need to worry.
>
> Am 27.10.2010 09:12, schrieb Bin Shao:
>
>> Dear all,
>>
>> I intend to initialize a complex calculation by using init_lapw, but I
>> have no idea how to make it for the information in init_lapw -h do not
>> mention option about complex
>> calculation (e.g. -c), or I just need to initialize a normal calculation
>> and then copy the case.in <http://case.in>* files into case.in <
>> http://case.in>*c?
>>
>>
>> Thank you in advance!
>>
>> Best regards,
>>
>> --
>> Bin Shao, Ph.D. Candidate
>> College of Information Technical Science, Nankai University
>> 94 Weijin Rd. Nankai Dist. Tianjin 300071, China
>> Email: binshao1118 at gmail.com <mailto:binshao1118 at gmail.com>
>>
>>
>>
>> ___
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>
> --
>
>  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.atWWW:
> 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
>



-- 
Bin Shao, Ph.D. Candidate
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] Querie on the -i switch for iterations_Spin Polarized Cases

[Gerhard Fecher]

Check which criterion was not met charge, energy, or both.
Before trying to sharpen the convergency criteria, check if the number of 
k-points and plane waves are sufficient
to meet that criteria. 
This is for magnetic systems more critical than for non-magnetic ones.

In systems with more than one kind of magnetic atoms, it also might appear that 
you have two different magnetic states close together,
sometimes it helps already if one monitors the behaviour of the individual 
moments to see if large fluctuations appear.
Check if you have ferrimagnetic solutions with some moments being antiparallel 
to the others.
I had also some rare cases were the charge extrapolation was leading to 
instable magnetic states and the "from scratch"
optimization with dstart (-up, -dn) improved the situation, in such cases you 
may also need to check and change the initial polarisation
of the atoms in the case.inst.

In many cases calculations for magnetic states are a matter of experience 
rather than a straight, fixed recipe.

Ciao
Gerhard


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz

Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at 
zeus.theochem.tuwien.ac.at]" im Auftrag von "Ghosh SUDDHASATTWA 
[ssghosh at igcar.gov.in]
Gesendet: Mittwoch, 27. Oktober 2010 10:01
Bis: 'A Mailing list for WIEN2k users'
Betreff: Re: [Wien] Querie on the -i switch for iterations_Spin Polarized   
Cases

Thank you Gerhard,
My idea was to calculate enthalpy of formation of a typical Laves phase AB2
And for all the individual components
I used
Run_lapw -cc 0.0001 -ec 0.0001 -so -i 90 -p
I thought it might work for AB2 as well. But I did not get a smooth
variation of the volume with energy.
I also used
Run_lapw -cc 0.0001 -ec 0.1 -in1ef -p which work beautifully for Fe_bcc

The idea therefore is two fold; one to get the desired accuracy and the
second that nobody should question the result !!

SG


-Original Message-
From: wien-boun...@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Gerhard Fecher
Sent: Wednesday, October 27, 2010 12:34 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Querie on the -i switch for iterations_Spin Polarized
Cases

Do you realy need the charge convergency  -cc 0.0001 for the volume
optimization ?
What for ?

For a rough estimate -ec 0.0001 may be fine, you can sharpen the convergency
criteria afterwards.
Then try for example -cc 0.001 -ec 0.1 and  increase the k-points (copy
the clm files don't use charge extrapolation in the second step)
check if the relaxed volume is different.

Sometimes a lot of 0's don't help a lot.

Ciao
Gerhard


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz

Von: wien-bounces at zeus.theochem.tuwien.ac.at
[wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "Ghosh
SUDDHASATTWA [ssghosh at igcar.gov.in]
Gesendet: Mittwoch, 27. Oktober 2010 06:45
Bis: 'A Mailing list for WIEN2k users'
Betreff: [Wien] Querie on the -i switch for iterations_Spin Polarized Cases

Dear Wien2k users,
I was trying to volume optimize (some 5 structure changes, 4 atoms per
lattice) a cubic case with the command in the optimize.job
Runsp_lapw -cc 0.0001 -ec 0.0001 -i 90 -so -p
However, in one or two cases, the SCF did not converge. What changes could
be made keeping the same accuracy of charge and energy convergence.

SUDDHASATTWA GHOSH
___
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

[Wien] necessary modification to brj.f90

[Mohamad Monazam]

Dear Saeid

Thank you very much for the help.
 Mohamad Reza A. Monazam
Johannes Kepler Universit?t, Linz, Austria





From: Saeid Jalali 
To: A Mailing list for WIEN2k users 
Sent: Mon, October 25, 2010 7:29:53 PM
Subject: Re: [Wien] necessary modification to brj.f90

 
Dear Mohammad,
There were two problems on the mbj potential. One was originating from a large 
rho in the MT spheres at the nucleus of heavy elements , which had been fixed 
before:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-June/013213.html
 
The other recent problem originated form from a small rho in the interstitial 
region for a system with very week van der Waals interactions among light 
elements. This problem has been also fixed:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-October/013808.html
 
Please, find the attachment as the brj.f subroutine, which is compatible with 
current version of the code, v10.1.
Good luck,
Sincerely yours,
S. Jalali
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
Saeid Jalali Asadabadi,
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar Gerib Avenue,
81744 Isfahan, Iran.
Phones:
Dep. of Phys.   :+98-0311-793 2435
Office  :+98-0311-793 4176
Fax No.:+98-0311-793 2409
E-mail  :sjalali at phys.ui.ac.ir
   :sjalali at sci.ui.ac.ir
   :sjalali at mailaps.org
:saeid.jalali.asadabadi at gmail.com
:s_jalali_a at yahoo.com
Homepage  :http://sci.ui.ac.ir/~sjalali
www  :http://www.ui.ac.ir
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
 
From:wien-bounces at zeus.theochem.tuwien.ac.at 
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Mohamad Monazam
Sent: Monday, October 25, 2010 5:58 PM
To: wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] necessary modification to brj.f90
 
Dear Saeid,
 
What exactly needed to be changed in the brj.f90 to fixed the problem in mbj 
calculation. I had problem with mbj in parallel mode, you already reported, 
with 
my case and I hope this fixes it up. 
 
best regards,
mohammad


  
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[Wien] W2web connection error on fedora 10

[Mahmoud Farout]

I face a problem that internet connection is needed for the w2web inteface to 
connect and work with fedora 10 linux

without internet there is no connection and the w2web do not work 
what to do if you please?

thank alot



  
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[Wien] Optimization problem

[Mahmoud Farout]

using WIEN2K 10 and Fortran11 with fedora 10 linux


when the optimization is finished I tried to plot then no lot appear
I tried to download *.ps file this message appears



Error - File not found or temporary file does not exist any more



  
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[Wien] W2web connection error on fedora 10

[Gavin Abo]

When setting up w2web, try setting the hostname to 
localhost.localdomain.  This should allow you access w2web in a web 
browser without the internet (http://localhost:7890 assuming port was 
setup for 7890).

On 10/27/2010 8:00 AM, Mahmoud Farout wrote:
> I face a problem that internet connection is needed for the w2web 
> inteface to connect and work with fedora 10 linux
>
> without internet there is no connection and the w2web do not work
> what to do if you please?
>
> thank alot
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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[Wien] -NI switch in mini

[Kakhaber Jandieri]

Dear Prof. Blaha,

Using "min -NI"  I managed to continue the sequence of scf cycles from
the point where it was stopped.
Thank you very much.



Peter Blaha wrote:
> I doubt your analysis.   min does not even know if you run mpi
> parallel or not.
>
> min   NEVER runsx dstart,
> but eventually  x dstart -super (without -NI). This is NOT a new
> initialization for the scf cycle.
>
> the   -NI switch  also avoids removing case.tmpM  (the
> minimization-history - similar to the broyd* files of run_lapw)
>
> PS: For a structural optimization I would NOT use 100 geometry steps
> and save only every 10 steps. Usually in much fewer steps you should
> get a decent geometry.
>
> PPS: check the :log file. You can see which programs are called with
> which options.
>
> Am 22.10.2010 18:43, schrieb Kakhaber Jandieri:
>> Dear wien2k users,
>>
>> I cannot re-run structural optimization without initialization.
>> When I use "mini.position" from w2web graphical interface, the "-NI"
>> switch works properly, but when I run MPI-paralleized optimization task
>> on the cluster using *.csh script, "-NI" has no effect.
>>
>> So the results of the different commands in my *.csh script:
>>
>> min -i 100 -s 10 -j 'run_lapw -p -I -i 40 -ec 0.001 -fc 1.0 -cc 0.001'
>>
>> and
>>
>> min -NI -i 100 -s 10 -j 'run_lapw -p -I -i 40 -ec 0.001 -fc 1.0 -cc
>> 0.001'
>>
>> are exactly the same - DSTART is performed prior scf cycle.
>> Ofcourse this is not what I want. The maximal time limit on our cluster
>> is 240h and for large surface calculations I am forced to interrupt and
>> continue the same task several times.
>>
>> I will be extremely thankfull for any advices and suggestions.
>>
>>
>> Dr. Kakhaber Jandieri
>> Department of Physics
>> Philipps University Marburg
>> Tel:+49 6421 2824159 (2825704)
>>
>>
>> ___
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

Dr. Kakhaber Jandieri
Department of Physics
Philipps University Marburg
Tel:+49 6421 2824159 (2825704)

[Wien] W2web connection error on fedora 10

[Mahmoud Farout]

thank you very much
the problem was on work offline was clicked 
and every thing is going well now

--- On Wed, 10/27/10, Gavin Abo  wrote:

From: Gavin Abo 
Subject: Re: [Wien] W2web connection error on fedora 10
To: "A Mailing list for WIEN2k users" 
Date: Wednesday, October 27, 2010, 3:42 PM



  



  When setting up w2web, try setting the hostname to localhost.localdomain.? 
This should allow
  you access w2web in a web
  browser without the internet (http://localhost:7890 assuming
  port was setup for 7890).



On 10/27/2010 8:00 AM, Mahmoud Farout wrote:

  

  
I face a problem
  that internet connection is needed for the w2web inteface
  to connect and work with fedora 10 linux

  

  without internet there is no connection and the w2web do
  not work 

  what to do if you please?

  

  thank alot


  

  
  

  
___
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien




  

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Wien at zeus.theochem.tuwien.ac.at
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[Wien] Fw: Optimization problem

[Mahmoud Farout]

- Forwarded Message 
From: Mahmoud Farout 
To: A Mailing list for WIEN2k users 
Sent: Wed, October 27, 2010 3:23:36 PM
Subject: Re: [Wien] Optimization problem


using WIEN2K 10 and Fortran11 with fedora 10 linux

when the optimization is finished I tried to plot then no lot appear
I tried to download *.ps file this message appears


Error - File not found or temporary file does not exist any more 



  
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[Wien] Fw: Optimization problem

[Mahmoud Farout]

thank you all
I solved the problem with gnuplot package

--- On Wed, 10/27/10, Mahmoud Farout  wrote:

From: Mahmoud Farout 
Subject: [Wien] Fw:  Optimization problem
To: "A Mailing list for WIEN2k users" 
Date: Wednesday, October 27, 2010, 8:07 PM



- Forwarded Message 
From: Mahmoud Farout 
To: A Mailing list for WIEN2k users 
Sent: Wed, October 27, 2010 3:23:36 PM
Subject: Re: [Wien] Optimization problem


using WIEN2K 10 and Fortran11 with fedora 10 linux


when the optimization is finished I tried to plot then no lot appear
I tried to download *.ps file this message appears



Error - File not found or temporary file does not exist any more



  



  
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___
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Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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