[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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-- 
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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
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