hi everyone!
i am trying to find out Binding energy and then magnetic moment of Mangnese clusters(n=1-10).here is my incar
PREC = MED
SYSTEM = Mn3
ISTART = 0
ICHARGE = 2
ISPIN = 1
NELM = 40
NSW = 40
IBRION = 1
ISYM = 0
POTIM = 0.9
AMIX = 0.2
BMIX = 0.0001
ENCUT = 337.3
NBANDS = 19
NELMIN = 4
ADDGRID = .TRUE.
ISMEAR = -1
SIGMA = 0.02
EDIFF = 0.0001
EDIFFG = -0.01
I am using GGA potential with xc type PW-91
with POSCAR
Mn3
1
12 0 0
0 12 0
0 0 12
3
cart
4.0 4.0 4.0
6.8 4.0 4.0
5.4 6.4 4.0
and at gamma points only.
my results are not converging to required acuuracy.
what should i do,please help me,i will be very thankful
with regards
accuracy for binding energy
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Isha
accuracy for binding energy
Last edited by Isha on Fri Sep 11, 2009 12:23 pm, edited 1 time in total.
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accuracy for binding energy
answered in the Bugreports forum
Last edited by admin on Mon Oct 12, 2009 12:56 pm, edited 1 time in total.