[Wien] kinetic energy T_s in WIEN2k

[LORENZ ROMANER]

Hello

 

I am using WIEN2k_08.2 and I am calculating bulk Au. For analysis purposes
I am interested in the kinetic energy of the Kohn-Sham system, T_s. To the
best of my knowledge, it is, however, not written to any of the output
files. I have made attempts to output the quantity by modifying the lapw0.f
and energy.f routines but have not succeeded so far.

According to the paper of M. Weinert et al. PRB (1982) 26, 4571,  T_s is
given by (equation 11 in that paper)

 

T_s= Sum eigenvalues -Integral Vcoulomb*rho - Integral Vxc*rho

 

While (Sum eigenvalues) is contained in the output files and (Integral
Vxc*rho) can be obtained via some modifications,  (Integral Vcoulomb*rho)
is very intricate to extract. In principle it can be separated from the total
energy (equation 12 in that paper) but I could not figure out the right way
to do so. If anyone knows the way please let me know. 

 

And, of course, I anyone knows another way to access T_s in WIEN2k, please
let me know.

 

Best regards
lorenz

 		 	   		  
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