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Re: [abinit-forum] 'leave_new : decision taken to exit ...'--what's wrong in my GW input file?


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  • From: "Dr. Thanusit Burinprakhon" <thanusit@kku.ac.th>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] 'leave_new : decision taken to exit ...'--what's wrong in my GW input file?
  • Date: Wed, 31 Oct 2007 12:55:27 +0700 (ICT)
  • Importance: Normal

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




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