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

[sha haozhi]

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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