Hello Wien community Previously I attacked directly on some complex calculations and got some errors. So I started from beginning and tried to reproduce the results given in UG for Ni and TiC. I am using lates version of Wien2k on Lenovo leptop 4GB ram ifort compiler.
I fellowed strictly process as suggested in UG. Query about FFC Ni 1. I started with given parameters. My RMT differes than given one. it is 2.35 while in example it was 2.30. I did calculation with 2.35rmt and got the following results The given values in UG are MMTOT 0.63068 MMINT -0.03130 MMI001 0.66198 I got these MMTOT 0.63023 MMINT -0.0278 MMI001 0.65372 Then I fixed RMT to 2.30 (also reduced rmt to 2.30 by 2.4 % reduction in second type of calculation) and hit the save and cleanup command then initialized with 3000 k points and ran SP calculations with -cc 0.0001 I got these MMTOT 0.63042 MMINT -0.03150 MMI001 0.66192 These values differs at fourth digit. *My question for Ni calculation:* Why this difference occurs? Can we reduce rmt in fraction? After fixing rmt manual, should we hit the save ans cleanup command and start initialization or any thing else? What is mean by negative sign in MM. I think it is spins are anti aligned with the angular momentum? .......................................................................... *For TiC* (I already posted this query few month ago and got a quick reply from Prof. Marks) http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12624.html Reply from Prom Marks was "You do not have a problem! The charge convergence is very sensitive to numerical issues, so using -cc 0.0001 demands a lot and is probably not a good idea" I ran calculation via w2web and also with terminal with -cc 0.0001 (suggested in UG) or -ec 0.0001. It conversed again in 14 cycles. Any comment why it is not conversing at 11 iterations? I want it in with 11 iterations. Any comment will be highly appreciated for both the practice: Ni and TiC. Sincerely Bhamu
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://firstname.lastname@example.org/index.html