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[Xiaohong Zheng <zheng@chips.ncsu.edu>]

Dear Thanusit,

Thank you very much. The system here is a SiH4 molecule in a big box 
(22.4871 x 22.4871 x 22.4871). I have two types of atoms. I only use the 
Gamma points. And the coordinates are correct. In fact, I did a SCF 
calculation(only scf step) and I got the correct eigenvalues. But after 
I insert the lines "nbandkss -1"  and "istwfk    1" to get the _KSS 
file, then it does nothing, even does not do the SCF calculation.  At 
the end of the log file, it reads

"
...
   xangst    4.9999999868E+00  4.9999999868E+00  4.9999999868E+00
             5.8603052863E+00  5.8603052863E+00  5.8603052863E+00
             4.1396947402E+00  4.1396947402E+00  5.8603052863E+00
             4.1396947402E+00  5.8603052863E+00  4.1396947402E+00
             5.8603052863E+00  4.1396947402E+00  4.1396947402E+00
    xcart    9.4486306000E+00  9.4486306000E+00  9.4486306000E+00
             1.1074372000E+01  1.1074372000E+01  1.1074372000E+01
             7.8228893000E+00  7.8228893000E+00  1.1074372000E+01
             7.8228893000E+00  1.1074372000E+01  7.8228893000E+00
             1.1074372000E+01  7.8228893000E+00  7.8228893000E+00
     xred    4.2016806401E-01  4.2016806401E-01  4.2016806401E-01
             4.9246262664E-01  4.9246262664E-01  4.9246262664E-01
             3.4787350584E-01  3.4787350584E-01  4.9246262664E-01
             3.4787350584E-01  4.9246262664E-01  3.4787350584E-01
             4.9246262664E-01  3.4787350584E-01  3.4787350584E-01
    znucl     14.00000    1.00000

================================================================================

chkinp: machine precision is   2.2204460492503131E-16

chkinp: Checking input parameters for consistency.

leave_new : decision taken to exit ...
"

So, what's wrong please?

Thank you!

Xiaohong

Thanusit


Dr. Thanusit Burinprakhon wrote:
> Dear Zheng
>
> There seems to be some of your input variables that may cause the trouble.
>
> Point-1:
>   
> > # Definition of the unit cell: fcc
> > acell  3*22.487741        # This is equivalent to   10.217 10.217 10.217
> > 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
> >     
>
> For Si, the above input should be
> # Definition of the unit cell: fcc
> acell  3*10.217        # This is equivalent to   10.217 10.217 10.217
> rprim  0.0  0.5  0.5   # FCC primitive vectors (to be scaled by acell)
>            0.5  0.0  0.5
>            0.5  0.5  0.0
>
> Point-2:
>  > # Definition of the atom types
>   
> > ntypat  2         # There is only one type of atom
> > znucl 14   1      # The keyword "znucl" refers to the atomic number of the
> >     
>
> The above inputs  should be
> ntypat  1         # There is only one type of atom
> znucl 14         # Z number of Si
>
> Point-3 :
>   
> > # Definition of the atoms
> > natom  5          # There are two atoms
> > typat  1 4*2        # They both are of type 1, that is, Silicon.
> > xcart             # Reduced coordinate of atoms
> >     9.4486306   9.4486306   9.4486306
> >    11.0743720  11.0743720  11.0743720
> >     7.8228893   7.8228893  11.0743720
> >     7.8228893  11.0743720   7.8228893
> >    11.0743720   7.8228893   7.8228893
> >     
>
> Not sure if above is another way of specifying definition of atoms. But
> what certainly works is
>
> natom 2           # There are two atoms
> typat  1  1        # They both are of type 1, that is, Silicon.
> xred                 # Reduced coordinate of atoms
>       0.00    0.00  0.00
>       0.25    0.25  0.25
>
> Also, please check you k point grid for SCF calculation, it does look
> starange to me. But I'm not sure if it's not right. Anyway, make sure
> that the k-point grids contains Gamma point which is used in th GW
> calculation.
>
> At last,try the test tgw1_2 is a good idea.
>
> Hope this helps.
>
> Kind Regards,
> Thanusit Burinprakhon
>
>