Dear Dr. Lorenzo, sorry for the previous incomplete mail. I have done two LSDA calculation with total_magnetization and without it using pbe0. In case of GGA that total magnetization value remain fixed after scf minimization where as in pbe0 as I told you earlier it is not writing total magnetzation but if I just add magnetic moment at each site which is equivalent to total_magnetization, is different from that value that I have provided in input parameter, what does it mean actually, can you please help me in this regard.
Thanking You, Sincerely, Rita Maji NISER, BHUBANESWAR, INDIA On Mon, Nov 21, 2016 at 11:28 AM, Rita Maji <[email protected]> wrote: > Dear Dr. Lorenzo, > I have done two LSDA calculation with total_magnetization and without it > using pbe0. In case of GGA > > On Tue, Nov 8, 2016 at 10:51 AM, Rita Maji <[email protected]> wrote: > >> Dear Dr. Lorenzo, >> I want to compare this results with already reported result using some >> other package, so the convergence for each step and also at the end the >> value of total energy is very necessary to get an idea whether it is >> magnetic or non-magnetic ground states, that is why I want to see all >> energy contribution at each iteration steps. So, according to your previous >> mail changing the print command I will be able to do that . >> >> >> Thanking You, >> Sincerely, >> Rita >> NISER, BHUBANESWAR, INDIA >> >> On Mon, Nov 7, 2016 at 2:20 PM, Lorenzo Paulatto < >> [email protected]> wrote: >> >>> On Saturday, November 5, 2016 8:21:31 PM CET Rita Maji wrote: >>> > Hi all, >>> > just for clarification , >>> > what does projected density of states actually calculate, is it overlap >>> > between kohn-sham orbital with the orbital consier in pseudo potential >>> or >>> > something else, can anybody please explain this in detail. >>> >>> >>> Dear Rita, >>> it is exactly that. The only manipulation done on the wavefunctions in >>> the >>> pseudopotential is that they are orthogonalized. >>> >>> hth >>> >>> p.s. If you want to have the energy printed at each scf sub-iteration >>> edit >>> electrons.f90 and change the value of printout, around line 80: >>> IF ( dft_is_hybrid() ) THEN >>> printout = 0 ! do not print etot and energy components at each scf >>> step >>> !printout = 1 ! print etot, not energy components at each scf step >>> ELSE IF ( lmd ) THEN >>> >>> Set it to 1 or 2 to have the energy printed, note that the HWF estimate >>> won't >>> make sense as the exact exchange term is not added to it >>> >>> >>> >>> >>> >>> -- >>> Dr. Lorenzo Paulatto >>> IdR @ IMPMC -- CNRS & Université Paris 6 >>> phone: +33 (0)1 44275 084 / skype: paulatz >>> www: http://www-int.impmc.upmc.fr/~paulatto/ >>> mail: 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex >>> 05 >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> [email protected] >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> >
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