[Wien] case.inst

[Oleg Artamonov]

Thank you, Stefaan.
It is my mistake. Oleg.

- Original Message - 
From: Stefaan Cottenier stefaan.cotten...@fys.kuleuven.be
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Sent: Friday, August 15, 2008 4:10 PM
Subject: Re: [Wien] case.inst


 
 Thanks for the explanations, but the magnetic moment of tungsten in the 
 ground state
 should be zero in the contrast with occupation of the d-orbital's in 
 case.inst.
 What is the reason of that.
   
 You're probably confusing spin moment (S) and total moment (J). For a 
 d-orbital with 4 electrons, filled according to Hund:
 
 m=occupation=
 -21
 -11
 0 1
 1 1
 2 0
 
 That gives S=4*(1/2)=2, L=|sum over m|=2, J=L-S (less than half filled 
 orbital) = 0, which amounts to the term symbol 5D0 for tungsten. The 
 total moment (J) is zero, the spin moment (S) is not. Adding spin up and 
 dn electrons in case.inst gives you only the spin moment.
 
 Moreover, this is not really relevant for your solid state calculation: 
 case.inst gives you the initial spin moment only, and very likely the 
 scf cycle will kill it in the first few iterations (or even immediately 
 if you don't use runsp_lapw).
 
 Stefaan
 
 The Wien2k in the particular case of tungsten automatically generates 
 next
 case.inst file.
 ***
 W
 Xe 5
 4, 3,3.0  N
 4, 3,3.0  N
 4,-4,4.0  N
 4,-4,4.0  N
 5, 2,2.0  N
 5, 2,1.0  N
 5,-3,1.0  N
 5,-3,0.0  N
 6,-1,1.0  N
 6,-1,1.0  N
  End of Input
  End of Input
 

 What the reason that the second line indicate 5 valence electrons 
 (instead
 of 6)
   
 The second line tells you that outside the Xe core, *5* times two lines
 (up/dn, up/dn, ...) will follow. In the 3th column, you can count that
 these contain 14 f-electrons plus the 6 valence electrons you were
 looking for.

 Stefaan


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[Wien] extracting all of the c(G)_n,k coefficients

[fatemeh.mirjani]

Dear Prof.Blaha;

According to your previous explanations, I get that I can substitute the M_mn 
matrix with density in WEN2k besides a phase factor. but I think doing this 
substitution is not true since I think c_n,k2 is more different from c_n,k1 
(more than in a phase factor). maybe I don't think correctly!
 M_mn interstitial(k1,k2)=u_m,k1|u_n,k2= sigma_ij{c*_m,k1(Gi) *  
theta(Gi-Gj) *  c_n,k2(Gj)}
 density = sigma_ij{c*_m,k1(Gi) *  theta(Gi-Gj) *  
c_n,k1(Gj)}

Would you please guide me that if I forget the Stars and 
1-want to extract all of the c(G)_n,k coefficients and 
2-want to find the correspondence between them and the k-points  n( band index)
what should I do?

You guidelines is appreciated like your previous favor.

With my best regards,
Fatemeh
-- 
+--+
|Fatemeh Mirjani  | Email: f_mirjani at 
ph.iut.ac.ir  |
|Computational Condensed Matter Research Lab. | Tel/Fax Office: +98311-3913746 |
|ICTP Affiliated Center in Isfahan,   | Tel Lab.: +98311-3913731   |
+--Physics Department, Isfahan University of Technology, Iran--+