Dear Wien2k authors and users
I’m interested to calculate total, Coulomb, and XC potential using wien2k
code. I performed the scf calculations using B3PW91 with alpha=0.2 using
following command:
runsp_lapw -p -so -eece -in1ef -i 900 -cc 0.00001
Then I used lapw5 to calculate the potentials using the following case.in5:
0 0 10000000 10000000
10000000 0 10000000 10000000
0 10000000 10000000 10000000
3 2 3
1000 1000
RHO ADD
ATU VAL NODEBUG
ORTHO
Then I used x lapw5 –d command and edit the lapw5.def as follows and run
lapw5 lapw5.def
For total potential:
5 ,'Case.in5', 'old', 'formatted',0
6 ,'Case.output5', 'unknown','formatted',0
8 ,'Case.struct', 'old', 'formatted',0
9 ,'Case.vtotal', 'old', 'formatted',0
10,'Case.tmp', 'unknown','unformatted',0
11,'Case.vtotaldn', 'unknown','formatted',0
12,'Case.sigma', 'unknown','formatted',0
20,'Case.rho_onedim','unknown','formatted',0
21,'Case.rho', 'unknown','formatted',0
For Coulomb potential:
5 ,'Case.in5', 'old', 'formatted',0
6 ,'Case.output5', 'unknown','formatted',0
8 ,'Case.struct', 'old', 'formatted',0
9 ,'Case.vcoul', 'old', 'formatted',0
10,'Case.tmp', 'unknown','unformatted',0
11,'Case.vcoul', 'unknown','formatted',0
12,'Case.sigma', 'unknown','formatted',0
20,'Case.rho_onedim','unknown','formatted',0
21,'Case.rho', 'unknown','formatted',0
And for XC potential:
5 ,'Case.in5', 'old', 'formatted',0
6 ,'Case.output5', 'unknown','formatted',0
8 ,'Case.struct', 'old', 'formatted',0
9 ,'Case.r2v', 'old', 'formatted',0
10,'Case.tmp', 'unknown','unformatted',0
11,'Case.r2vdn', 'unknown','formatted',0
12,'Case.sigma', 'unknown','formatted',0
20,'Case.rho_onedim','unknown','formatted',0
21,'Case.rho', 'unknown','formatted',0
I expected that the range of Coulomb potential must be very higher than XC
potential and XC term is very little. However, after potential calculations
I saw that between atoms the range of Coulomb potential is very close to XC
potential. A small positive Coulomb potential and small negative XC
potential leads to the very small negative total potential.
Could you help me please to know that whether are my calculations true or
not?
Is this correct that XC and Coulomb terms are in the same range?
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