[Wien] [Wien2k] help for charge densities calculated from lapw5

[Peter Blaha]

You are using a very old WIEN2k version.

At that time x lapw5 would ALWAYS produce "clmval".

So the ONLY way to produce the total density was to edit lapw5.def and 
case.in5 to set the correct values and then run lapw5 lapw5.def

The latest WIEN2k has several switches (-tot/-pot/-coulomb/-exchange and 
eg.   x lapw5 -tot
does the job.

On 9/30/19 11:17 AM, sha haozhi wrote:
> Dear All,
> 
> When I calculated charge densities of cubic TiC using lapw5 in WIEN2k 
> 13.1, I found the valence charge density is bigger than the total charge 
> density.
> 
> During the calculation, I constructed the case.in5 file first and then 
> did ‘x lapw5’. I used ‘VAL’in case.in5 for valence charge density 
> calculation and ‘TOT’for total charge density.
> 
> Also, I found in both cases, the lapw5.def files are the same as follows:
> 
> 5 ,'TiC.in5', 'old',    'formatted',0
> 
> 6 ,'TiC.output5',   'unknown','formatted',0
> 
> 8 ,'TiC.struct',    'old',    'formatted',0
> 
> 9 ,'TiC.clmval',    'old',    'formatted',0
> 
> 10,'TiC.tmp',       'unknown','unformatted',0
> 
> 11,'TiC.clmvaldn',  'unknown','formatted',0
> 
> 12,'TiC.sigma',     'unknown','formatted',0
> 
> 20,'TiC.rho_onedim','unknown','formatted',0
> 
> 21,'TiC.rho',       'unknown','formatted',0
> 
> However, when I used the following steps to get the total charge 
> density, the result seemed to be right:
> 
> (1)Construct case.in5 file with cnorm=’TOT’.
> 
> (2)Construct lapw5.def:
> 
> $ x lapw5 -d
> 
> (3)Change the ‘case.clmval’in lapw5.def to ‘case.clmsum’.
> 
> (4)Do the calculaton:
> 
> $ lapw5 lapw5.def
> 
> So, I wonder if the steps above are right and how does the lapw5 works ? 
> Why the command ‘x lapw5 -d’always generate a lapw5.def with ‘’9, 
> ‘case.clmval’ ‘’no matter cnorm=’VAL’or ‘TOT’in case.in5 ?
> 
> Best regards
> 
> Haozhi Sha
> 
> 
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-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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