problem in dos

Posted on : February 08, 2018 (Thu) 06:20:51

by ali

Hello everybody,
I have problem in dos I work with the spinel system MnV2O4.
i have this message in file dos
***err in gengpt...ngpt too large
my input is
#---------------------------------- 0 ----------------------------------
# now # can be used as comment lines as well
#--------------------------------------------
dos MnV2O4 fcc 16.393372950922,1.0,1.0,90.0,90.0,90.0,
0.001 1.2 sra vwn nmag 2nd
update 3 100 0.020
3
#--------------------------------------------
# name of type, number of components, rtr,
# field, lmax, atomic number, concentration
#--------------------------------------------
Mn 1 0 0.0 2 25 100
V 1 0 0.0 2 23 100
O 1 0 0.0 2 8 100
14
0.37500000 0.37500000 0.37500000 Mn
0.62500000 0.62500000 0.62500000 Mn
0.00000000 0.00000000 0.00000000 V
0.25000000 0.00000000 0.25000000 V
0.00000000 0.25000000 0.25000000 V
0.25000000 0.25000000 0.00000000 V
0.38800000 0.38800000 0.38800000 O
0.36200000 0.38800000 0.36200000 O
0.38800000 0.36200000 0.36200000 O
0.36200000 0.36200000 0.38800000 O
0.63800000 0.63800000 0.61200000 O
0.63800000 0.61200000 0.63800000 O
0.61200000 0.63800000 0.63800000 O
0.61200000 0.61200000 0.61200000 O
i need a help
thanks