Dear Wien2k Users, Sorry to disturb you on this beautiful holiday! I encounters a difficulty to understand meaning of below parameters or I should say I could not figured it out in which file I should set them:
(1) Wave function and potential expansion inside the muffin-tins are denoted by l_max_wf (with "wf" as superscript) and l_max_pot (with "pot" as superscript), respectively. I know the l_max_wf can be set in case.in1(c) (at second colum in second row of case.in1) ----------case.in1--------- WFFIL EF= 0.50000 (WFFIL, WFPRI, ENFIL, SUPWF) 7.00 10 4 ELPA pxq hm (R-MT*K-MAX,MAX L IN WF,V-NMT,lib,gridshape,hm/lm) In above 10 is know as l_max_wf. am I right? Could you please conform which is l_max_pot or in which file it can be set? (2) In which file I can set energy cut off for the expansion of wave function in the interstitial, Ene_max_wf (with "wf" as superscript), and for the potential, E_max_pot (with "pot" as superscript) ? Sincerely Chin S.
_______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
