[Wien] [Wien2k] charge densities calculated from lapw5

[Gavin Abo]

Comments below.

> Dear Wien experts,
>
> 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
>
For that old WIEN2k version, the above steps look right (for a non-spin 
polarized calculation).

Note: Should you have a calculation that is complex, you need lapw5c 
instead [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17784.html 
].

> and how does the lapw5 works ?
>
For information on lapw5, I suggest seeing the WIEN2k 13.1 userguide 
[$WIENROOT/SRC/usersguide.pdf].

Or for example, "8.14 LAPW5 (electron density plots)" in the WIEN2k 19.1 
userguide [ 
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ].

> Why the command ‘x lapw5 -d’ always generate a lapw5.def with ‘’ 9, 
> ‘case.clmval’ ‘’ no matter cnorm=’VAL’ or ‘TOT’ in case.in5 ?
>
Yes, in WIEN2k 13.1, the ‘x lapw5 -d’ had to be used to generate the 
same lapw5.def template (always having case.clmval) which you then had 
to edit manually (to have case.clmsum) because the automatic setting of 
lapw5.def was not implemented yet.  The improved WIEN2k 19.1 code can 
auto generate lapw5.def with case.clmsum (x lapw5 -tot). [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19064.html ]

I haven't used lapw5 in a long time, but if I recall correctly, I think 
I found the output of "wien2venus.py -h" helpful in the past.  For
wien2venus.py, see:

https://www.nims.go.jp/cmsc/staff/arai/wien/venus.html

> I really appreciate if any suggestions.
>
> Best regards
>
> Haozhi Sha
>
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