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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