Dear Peter Blaha Sir, Thank you very much for your replay.
For my system there is no experimental or theoretical proof as it is a magnet. But in my calculations i got minimum energy in magnetic case with magnetic moment 1.95 bohr magneton. I want to confirm that this magnetic moment is correct or not. For that i am using the fsm calculations. I followed the step 2 procedure and i got the results like as bellow. Magnetic moment (bohr magneton) Energy (Ry) 0.0 -16590.18461593 0.5 -16590.18612148 1.0 -16590.18900235 1.5 -16590.19082779 1.9 -16590.19142097 1.95 -16590.19142434 2.0 -16590.19141282 2.05 -16590.19138454 2.10 -16590.19133936 2.5 -16590.19027153 3.0 -16590.18587074 3.5 -16590.17627193 4.0 -16590.16408747 this shows with 1.95 magnetic moment i got minimum energy -16590.19142434 Ry. In my normal scf calculations with "runsp_lapw -ec 0.000001" command i got minimum energy -16590.19143942 Ry. Is this correct? Please give me suggestions. Is there any another procedure?. If it is please suggest me. If i have to add a total energy in M=0. How to add it?. Thank you very much. On Mon, Mar 31, 2014 at 11:20 AM, Peter Blaha <pbl...@theochem.tuwien.ac.at>wrote: > Step 2) is the correct thing, but at least you should also add a total > energy for M=0. > And if the normal runsp calculation gives you the lowest total energy > compared to all your fsm calculations, this is the proper solution. > > However: do you know WHY you want to make a fsm calculation ? > > The FSM method is used in 2 cases: > a) The total energy of more than ONE magnetic/non-magnetic calculations is > almost identical. You may see this in a normal scf calculation that it > converges very slowly (or not at all) or the calculations of runsp_c and > runsp (zero and finite moments) give almost the same energy. > b) You obtained some solution with runsp, but you want to search for > another (eg. a high-spin or low-spin) solution. In this case you have to > estimate what would be the total moment of such an solution and search the > corresponding M-range. > > > On 03/29/2014 01:17 PM, Peram sreenivasa reddy wrote: > >> Dear WIEN2k, >> >> I am working on magnetic compound. For my system i >> got total magnetic moment 1.95 bohr magneton. Now i want to do fixed >> spin moment calculations. >> >> My quires are >> 1). To do fixed spin moment calculations, first i have to initiate the >> calculations in spin polarized case after that i have to give the run >> command like "runfsm_lapw -m 1.95 -ec 0.000001". >> Is it correct way or give any suggestions? >> >> 2). To check weather this magnetic moment is correct or not i have to >> take different magnetic moment values like 0.5, 1.0, 1.5, 2.0, 2.5, 3.0. >> For all the values i have to run scf and check the total energy for each >> fsm value. After this i have to plot total energy verses magnetic moment >> values. In this plot where i get the minimum energy for a particular fsm >> value, that magnetic moment value i should have to consider. >> Is this correct procedure? >> >> Please suggest me further. >> >> Thank you very much in advance. >> >> >> >> >> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: http://www.mail-archive.com/ >> wien@zeus.theochem.tuwien.ac.at/index.html >> >> > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/ > theochem/ > -------------------------------------------------------------------------- > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > wien@zeus.theochem.tuwien.ac.at/index.html >
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html