19.08.2013 08:58, venkatesh chandragiri wrote:
But, i have another case where i got large negative spin magnetic
moment with proper SCF convergence.
:MMTOT: SPIN MAGNETIC MOMENT IN CELL =-0.90492
:MMI001: MAGNETIC MOMENT IN SPHERE 1=0.00955
:MMI002: MAGNETIC MOMENT IN SPHERE
19.08.2013 08:58, venkatesh chandragiri wrote:
what kind of magnetic nature you guess
I'd advice you to conduct also a non spin-polarized calculation
(nonmagnetic) and compare the total energies of the two solutions.
Best wishes
Lyudmila Dobysheva
Hi Prof. P. Blaha
I need some help with supercell calculations. I'd like to investigate the
effect of replacing Se with Te in the system FeSe. Structure file is as shown
below.
FeSe
P LATTICE,NONEQUIV.ATOMS:
Hey Israel,
Check the struct file for the supercell.
Did you change the Z as well as the atom? Remember the atom number Z is set
automatically by ``set RMT and continue editing'', but once it is set (to 34
for Se, for example) you will need to change it manually.
So if you relabel an Se atom
What you observe is quite normal:
Then I copy it to a new session and create a supercell 2X2X1 with
lattice F. The program recognizes 8 inequivalent atoms, each with two
positions (total of 16 atoms).
Correct. Four atoms in the original cell, multiplied by 4 (=2x2x1), and
then divided by 4
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