Re: [SIESTA-L] question about elastic constant

2009-07-15 Thread bipul rakshit
Respected Sushil Auluck,
Thanks for your kind reply. As you said that the term means of order delta cube.
But I just want to know the equation of that term. Means how that order delta 
cube, mathematically looks like. I asked this because, using that equation, I 
have to find the elastic constants.
regards

Bipul Rakshit

PhD in Physics

Computational Research Lab.

Barkatullah University,

Bhopal 462 026, India

Mob.: +919713445650

--- On Mon, 13/7/09, Sushil Auluck saul...@iitk.ac.in wrote:

From: Sushil Auluck saul...@iitk.ac.in
Subject: Re: [SIESTA-L] question about elastic constant
To: SIESTA-L@listserv.uam.es
Date: Monday, 13 July, 2009, 9:48 PM

hi,
that means terms of order delta cubed (delta**3)..
s.auluck

 Dear  Siesta Users,
 I have read the paper
 S. Q. Wang, H. Q. Ye, J. Phys.: Condens. Matter 15 (2003) p. 5307.
  
 Most of the thing is clear to me, except in Equation (7) what is O(δ^3)
 ? What does 'O' here.


 Please guide me for the same.


 Bipul Rakshit

 PhD in Physics

 Computational Research Lab.

 Barkatullah University,

 Bhopal 462 026, India

 Mob.: +919713445650


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Re: [SIESTA-L] question about elastic constant

2009-07-15 Thread Herbert Fruchtl
In mathematical notation, this implies that Terms O(d^3) will always be small 
compared to terms O(d^2) and O(d) for sufficiently small d. What's 
sufficiently small has to be determined on a case to case basis, but once you 
have checked that, it means we know that there are more terms, but we can 
neglect them because they are O(d^3) and d is small.


  Herbert

bipul rakshit wrote:

Respected Sushil Auluck,
Thanks for your kind reply. As you said that the term means of order 
delta cube.
But I just want to know the equation of that term. Means how that order 
delta cube, mathematically looks like. I asked this because, using that 
equation, I have to find the elastic constants.

regards

Bipul Rakshit
PhD in Physics
Computational Research Lab.
Barkatullah University,
Bhopal 462 026, India
Mob.: +919713445650

--- On *Mon, 13/7/09, Sushil Auluck /saul...@iitk.ac.in/* wrote:


From: Sushil Auluck saul...@iitk.ac.in
Subject: Re: [SIESTA-L] question about elastic constant
To: SIESTA-L@listserv.uam.es
Date: Monday, 13 July, 2009, 9:48 PM

hi,
that means terms of order delta cubed (delta**3)..
s.auluck

  Dear  Siesta Users,
  I have read the paper
  S. Q. Wang, H. Q. Ye, J. Phys.: Condens. Matter 15 (2003) p. 5307.
  Â 
  Most of the thing is clear to me, except in Equation (7) what is

O(δ^3)
  ? What does 'O' here.
 
 
  Please guide me for the same.
 
 
  Bipul Rakshit
 
  PhD in Physics
 
  Computational Research Lab.
 
  Barkatullah University,
 
  Bhopal 462 026, India
 
  Mob.: +919713445650
 
 
See the Web's breaking stories, chosen by people like you.
Check
  out Yahoo! Buzz. http://in.buzz.yahoo.com/



Prof. Sushil Auluck  Phone:+91-512-6797092/6148
Department of Physics  +91-512-6798177(Home)
Indian Institute of Technology   Cell :+91-9305548667
Kanpur 208016 (UP)   Fax  :+91-512-6790914
IndiaE-mail:saul...@iitk.ac.in
/mc/compose?to=saul...@iitk.ac.in   
 
   ...:saul...@gmail.com

/mc/compose?to=saul...@gmail.com
http://www.iitk.ac.in/phy/People/phy_facvis.html
http://www.iitk.ac.in/phy/New01/profile_SA.html
...
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University of St Andrews
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No SC013532


Re: [SIESTA-L] question about elastic constant

2009-07-15 Thread Valentin Karassev
I did not read the  paper, but  O(delta^3) term should be the omitted term
in series expansion, and it looks like Const delta^3. To recover the value
of the constant, one should repeat the derivation of equation and keep the
next order term.

Valentin.

bipul rakshit wrote:
 Respected Sushil Auluck,
 Thanks for your kind reply. As you said that the term means of order
delta cube.
 But I just want to know the equation of that term. Means how that order
delta cube, mathematically looks like. I asked this because, using that
equation, I have to find the elastic constants.
 regards

 Bipul Rakshit
 PhD in Physics
 Computational Research Lab.
 Barkatullah University,
 Bhopal 462 026, India
 Mob.: +919713445650

 --- On Mon, 13/7/09, Sushil Auluck saul...@iitk.ac.in wrote:


 From: Sushil Auluck saul...@iitk.ac.in
 Subject: Re: [SIESTA-L] question about elastic constant
 To: SIESTA-L@listserv.uam.es
 Date: Monday, 13 July, 2009, 9:48 PM

 hi,
 that means terms of order delta cubed (delta**3)..
 s.auluck

  Dear  Siesta Users,
  I have read the paper
  S. Q. Wang, H. Q. Ye, J. Phys.: Condens. Matter 15
(2003) p. 5307.
   
  Most of the thing is clear to me, except in Equation (7) what is
O(^3)
  ? What does 'O' here.
 
 
  Please guide me for the same.
 
 
  Bipul Rakshit
 
  PhD in Physics
 
  Computational Research Lab.
 
  Barkatullah University,
 
  Bhopal 462 026, India
 
  Mob.: +919713445650
 
 
See the Web's breaking stories, chosen by people like
you. Check
  out Yahoo! Buzz. http://in.buzz.yahoo.com/




 Prof. Sushil Auluck  Phone:+91-512-6797092/6148
 Department of Physics  +91-512-6798177(Home)
 Indian Institute of Technology   Cell :+91-9305548667
 Kanpur 208016 (UP)   Fax  :+91-512-6790914
 IndiaE-mail:saul...@iitk.ac.in   

...:saul...@gmail.com
 http://www.iitk.ac.in/phy/People/phy_facvis.html
 http://www.iitk.ac.in/phy/New01/profile_SA.html

...
 ~


 See the Web's breaking stories, chosen by people like you. Check out
Yahoo! Buzz. 


-- 
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__
University of Florida
Quantum Theory Project
2300 NPB #92
P.O. Box 118435
Gainesville, FL, 32611-8435
tel: (352)870-2453
fax: (352)392-8722
__
C. Quimica, IVIC
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[SIESTA-L] problem with vibrational frequencies

2009-07-15 Thread Ben Martin
Has anyone had experience using SIESTA to calculate degenerate frequencies?
Even if I force exact symmetry in the unit cell, I get very non-degenerate
frequencies when they should be identical. Could I be doing something wrong
or is this a numerical limitation with SIESTA?

Thanks,
Ben


[SIESTA-L] the problem in compiling rho2xsf.f

2009-07-15 Thread jw wei
Dear all,
  when i compiling the rho2xsf.f , there are somr error notes:

rho2xsf.f(160): (col. 15) remark: LOOP WAS VECTORIZED.
/tmp/ifortiXeCLr.o: In function `MAIN__':
rho2xsf.f:(.text+0x753): undefined reference to `test_xv_'
rho2xsf.f:(.text+0xb53): undefined reference to `read_xv_'
rho2xsf.f:(.text+0xb68): undefined reference to `inver3_'
rho2xsf.f:(.text+0xb9e): undefined reference to `makebox_'
rho2xsf.f:(.text+0xbaf): undefined reference to `inver3_'
rho2xsf.f:(.text+0xc3a): undefined reference to `fillbox_'
rho2xsf.f:(.text+0x2244): undefined reference to `intpl04_'
But I can run the siesta very well in the systems.
my system is ubuntu 9.04 desktop amd64, the compiler is ifort,  Would you
please help me?

Best Regards

wei


[SIESTA-L] the problem in compiling rho2xsf.f

2009-07-15 Thread jw wei
Dear all,
  when i compiling the rho2xsf.f , there are somr error notes:

rho2xsf.f(160): (col. 15) remark: LOOP WAS VECTORIZED.
/tmp/ifortiXeCLr.o: In function `MAIN__':
rho2xsf.f:(.text+0x753): undefined reference to `test_xv_'
rho2xsf.f:(.text+0xb53): undefined reference to `read_xv_'
rho2xsf.f:(.text+0xb68): undefined reference to `inver3_'
rho2xsf.f:(.text+0xb9e): undefined reference to `makebox_'
rho2xsf.f:(.text+0xbaf): undefined reference to `inver3_'
rho2xsf.f:(.text+0xc3a): undefined reference to `fillbox_'
rho2xsf.f:(.text+0x2244): undefined reference to `intpl04_'
But I can run the siesta very well in the systems.
my system is ubuntu 9.04 desktop amd64, the compiler is ifort,  Would you
please help me?

Best Regards

wei