Sir, Thanks a lot. I used a 8*8*8 k point mesh for scf calculation and 16*16*16 for nscf run. The total energy coming in the primitive case was -804.22984404 Ry and in current supercell case it is -3216.91979680 Ry.
Thanking you, Sayan Chaudhuri On Thu, May 4, 2017 at 11:56 PM, Ari P Seitsonen <[email protected]> wrote: > > Dear Sayan Chaudhuri, > > At least both the cut-off energies should be the same in both > calculations. I did not check the inputs in more detail, for example if the > k point sets are consistent. If yes, the total energy in the larger system > should be very close to four times the total energy of the primitive cell. > > Greetings, > > > apsi > > -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*= > -=*=-=*=-=*=-=*=- > Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/ > Ecole Normale Supérieure (ENS), Département de Chimie, Paris > Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935 > > > On Thu, 4 May 2017, sayan chaudhuri wrote: > > Sir, >> >> Thanks for the quick response. I will make the correction. Is there >> anything other correction I have >> to make? >> >> Thanking you, >> Sayan Chaudhuri >> >> On Thu, May 4, 2017 at 9:48 AM, Ari P Seitsonen <[email protected]> >> wrote: >> >> Dear Sayan Chaudhuri, >> >> If you multiply the number of cells by four, shouldn't you also >> multiply >> 'tot_magnetization' by four too? >> >> Greetings from Rabat/Morocco, >> >> apsi >> >> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*= >> -=*=-=*=-=*=-=*=- >> Ari Paavo Seitsonen / [email protected] / >> http://www.iki.fi/~apsi/ >> Ecole Normale Supérieure (ENS), Département de Chimie, Paris >> Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935 >> >> >> On Thu, 4 May 2017, sayan chaudhuri wrote: >> >> Hi all, >> >> I am calculating DOS structure for a heusler alloy >> Fe2TiSb. When I am not >> using a supercell I am >> getting the same result reported previously, but after using >> a supercell I am >> getting very different >> result. >> I am attaching the scf files and DOS output for both the >> cases. Please tell me >> what mistakes I am doing >> while considering the supercell. The one with _sup in the >> name, contains >> supercell. >> >> Thanking you in advance, >> Sayan Chaudhuri >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> >> >> >>
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
