ABINIT Discussion Forums

Hi all,

I am calculating the band gap of bulk ZnTe (8 atoms). But calculations always failed with warning that memory is not enough. In fact, I use severs with 8 or 12 cores. I think it should be fine.

It would be nice if you could give me some suggestions. Thank you in advance.

The following is the input file:

optdriver 3
gwcalctyp 28
nband 200
ecuteps 17.0
ecutwfn 17.0

awtr 0 # Note : the default awtr 1 is better

#Definition of occupation numbers
occopt 1

#Definition of the unit cell
acell 3*11.529

rprim 1.0 0.0 0.0 # FCC primitive vectors (to be scaled by acell)
0.0 1.0 0.0
0.0 0.0 1.0
chkprim 0
#Definition of the atom types
ntypat 2
znucl 30 52

#Definition of the atoms
natom 8
typat 1 1 1 1 2 2 2 2
xred 0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.5000000000000000 0.5000000000000000
0.5000000000000000 0.0000000000000000 0.5000000000000000
0.5000000000000000 0.5000000000000000 0.0000000000000000
0.2500000000000000 0.2500000000000000 0.2500000000000000
-0.2500000000000000 -0.2500000000000000 0.2500000000000000
-0.2500000000000000 0.2500000000000000 -0.2500000000000000
0.2500000000000000 -0.2500000000000000 -0.2500000000000000


#Definition of the planewave basis set
ecut 20.0

#Definition of the k-point grid
ngkpt 12 12 12
nshiftk 1
shiftk 0. 0. 0.
istwfk 84*1

#Definition of the SCF procedure
nstep 50
toldfe 1.0d-8

prtvol 5
enunit 1

You can try to set gwmem=0.

Your input file looks strange to me (no getkss for example). Did you check the examples in the built-in test files?

Sincerely,
Guangfu Luo