[Wien] How is VCOUL calculated?

[Peter Blaha]

All you need to change is  case.in0
Substitue NR2V by R2V(leave TOT unchanged)



John Rundgren schrieb:
 Dear WIEN2k users,
 It seems that w2web has no option for producing case.vcoul, so I consult 
 User's Guide 7.1.3. It says that TOT can be replaced by COUL (line 1) and 
 NR2V by R2V (line 2).
 
 However, w2web generates three files containing the switch TOT, in the 
 following order,
 case.in0_st
 case.in0
 case.in0_std
 First question, shall TOT be replaced by COUL everywhere or in special 
 place(s)?
 
 I have found one instance where SCF works after modification, but, 
 unfortunately, an empty case.vcoul results.
 
 The right commands for generating case.vcoul would be infinitely welcome.
 Best,
 John
 
 John Rundgren
 Department of Theoretical Physics, Royal Institute of Technology (KTH),
 AlbaNova University Center, SE-10691 Stockholm, Sweden
 fax +46 8 5537 8216, voice +46 8 5537 8171,
 home page http://www.theophys.kth.se/~jru
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-- 
-
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] Lindhard function

[Oleg Artamonov]

Dear Wien2k users,

How is it possible to get a dielectric function in the Lindhard 
approximation, especially its
local meaning for the specified atom in a unit cell?

Thanks in advance,
Oleg Artamonov.