2009-02-02 08:47:23 UTC
Dear all,
with respect to the phase transition pressure,i have run the example BN in both the (zincblende & wurtzite) cases by varrying value of lattice constant.But it is taking too much time (6 to 7 hours ) in wurtzite phase which didn't happen in zinc blende phase. So may i request you to please guide me what changes should i make in the input .in file given below.
tasks
0
autormt
.true.
lmaxvr
8
xctype
26
avec
2.4204000 -4.1921328 0.0000000
2.4204000 4.1921328 0.0000000
0.0000000 0.0000000 7.9050264
sppath
'../../../species/'
atoms
2
'B.in'
1
0.500 0.666 0.375 0.0 0.0 0.0
'N.in'
1
0.333 0.666 0.000 0.0 0.0 0.0
ngridk
8 8 8
vkloff
0.25 0.5 0.625
Thanks