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[Andrey Chibisov <andreichibisov@yandex.ru>]

Hello! I'm new user.
How define the band gap? For example for Si 3x3x3.

--
Andrey Chibisov.
Candidate of Science,
Structural Ceramics Laboratory
Institute of Geology and Nature Management 
Far Eastern Branch of Russian Academy of Sciences

# opcell  0
# ionmov  3
 acell 3*30.6492
 rprim   1 0 0 0 1 0 0 0 1
 diemac 1.0d0
 diemix 1.0d0
 ecut 8
 enunit 1  
 intxc 1
 kpt   0.0 0.0 0.0  kptnrm 1
 natom  216   nband  434
 nkpt  1
 nline 1   
 nnsclo 1
 nstep 1
 nsym 1
 ntypat  1
 occopt  1  
 ortalg  4
 prtcml 1
 prtvol 10
       
#Here is the object
 xred 0.000 0.000 0.000
     0.125 0.125 0.125     
     0.250 0.250 0.000
     0.250 0.000 0.250
     0.000 0.250 0.250
     0.375 0.375 0.125
     0.375 0.125 0.375
     0.125 0.375 0.375
 natrd 8  # Eight coordinates to be read
 nobj 1   # Just one object
 objan 8  # Eight atoms in this object
 objaat 1 2 3 4 5 6 7 8 # Here are the ID numbers of the atoms of the object
 objarf 3 3 3 # Repeated 8 times
 objatr  0.0      0.0     0.0    #No initial translation
        10.2164   0.0     0.0    #Translation of the first repetition factor
         0.0     10.2164  0.0    #Translation of the second repetition factor
         0.0      0.0    10.2164 #Translation of the third repetition factor
# vacnum 1 #One atom will be subtracted
# vaclst 1 #The atom to be subtracted  is number 1.

# tnons 12*0.0d0
 toldfe 1.0d-6 
 tolwfr 1.0d-10
 typat  8*1  
 wtk 1.0
 znucl 14

Attachment: Si_3x3x3.out
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