Hi,
Yes you can choose P instead of F. Beside this, it is important
to reduce the symmetry (e.g., from cubic to orthorhombic) for
atoms with an open shell (most free atoms are magnetic) in order to reach
the proper electronic ground state. I attached the struct file (P) that I
used for a free Na atom. Usually, a box of 12x12x12 angstrom is large
enough except for the heavy alkali and alkali-earth atoms.
For RMT and RKMAX, you have to test. It is important to choose the same
parameters for the bulk and free atom.
F. Tran
On Mon, 17 Aug 2015, Seyyed Amir Abbas Emami wrote:
​Dear users.
I am trying to calculate cohesive energy. As it is mentioned in FAQ, we must
create FCC supercell and also use identical RKmax and RMT. Now i have two
question?
1- Can i choose Cubic (P) supercell instead of FCC. In other words, is there
any reason for that choosing?
2- what is the good or best value for RKmax or RMT. (actually i automatically
chose RMT for one element equal to 2.5 and consequently RKmax also 2.5. Is this
value valid?)
Thank you in advance.
Na
P LATTICE,NONEQUIV.ATOMS: 1
MODE OF CALC=RELA unit=ang
22.676723 22.771209 22.865695 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Na NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 11.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
8 NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
1
-1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
2
-1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
3
-1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
4
1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
5
1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
6
1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
7
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
8
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