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Hello<BR>
<BR>
I am using WIEN2k_08.2 and I am calculating bulk Au. For analysis purposes<BR>I am interested in the kinetic energy of the Kohn-Sham system, T_s. To the<BR>best of my knowledge, it is, however, not written to any of the output<BR>files. I have made attempts to output the quantity by modifying the lapw0.f<BR>and energy.f routines but have not succeeded so far.<BR>
According to the paper of M. Weinert et al. PRB (1982) 26, 4571, T_s is<BR>given by (equation 11 in that paper)<BR>
<BR>
T_s= Sum eigenvalues -Integral Vcoulomb*rho - Integral Vxc*rho<BR>
<BR>
While (Sum eigenvalues) is contained in the output files and (Integral<BR>Vxc*rho) can be obtained via some modifications, (Integral Vcoulomb*rho)<BR>is very intricate to extract. In principle it can be separated from the total<BR>energy (equation 12 in that paper) but I could not figure out the right way<BR>to do so. If anyone knows the way please let me know. <BR>
<BR>
And, of course, I anyone knows another way to access T_s in WIEN2k, please<BR>let me know.<BR>
<BR>
Best regards<BR>lorenz<BR><BR> <br /><hr />Windows Live: <a href='http://www.microsoft.com/middleeast/windows/windowslive/see-it-in-action/social-network-basics.aspx?ocid=PID23461::T:WLMTAGL:ON:WL:en-xm:SI_SB_3:092010' target='_new'>Friends get your Flickr, Yelp, and Digg updates when they e-mail you.</a></body>
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