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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
- "leave_new : decision taken to exit ..."--what's wrong in my GW input file?, Xiaohong Zheng, 10/31/2007
- RE: [abinit-forum] "leave_new : decision taken to exit ..."--what's wrong in my GW input file?, Semichaevsky, Andrey , 10/31/2007
- Re: [abinit-forum] "leave_new : decision taken to exit ..."--what's wrong in my GW input file?, Xiaohong Zheng, 10/31/2007
- RE: [abinit-forum] "leave_new : decision taken to exit ..."--what's wrong in my GW input file?, Semichaevsky, Andrey , 10/31/2007
- Re: [abinit-forum] "leave_new : decision taken to exit ..."--what's wrong in my GW input file?, Xiaohong Zheng, 10/31/2007
- RE: [abinit-forum] "leave_new : decision taken to exit ..."--what's wrong in my GW input file?, Riad Shaltaf, 10/31/2007
- Re: [abinit-forum] "leave_new : decision taken to exit ..."--what's wrong in my GW input file?, Xiaohong Zheng, 10/31/2007
- Re: [abinit-forum] "leave_new : decision taken to exit ..."--what's wrong in my GW input file?, Riad Shaltaf, 10/31/2007
- Re: [abinit-forum] "leave_new : decision taken to exit ..."--what's wrong in my GW input file?, Xiaohong Zheng, 10/31/2007
- Re: [abinit-forum] "leave_new : decision taken to exit ..."--what's wrong in my GW input file?, Riad Shaltaf, 10/31/2007
- Re: [abinit-forum] "leave_new : decision taken to exit ..."--what's wrong in my GW input file?, Xiaohong Zheng, 10/31/2007
- RE: [abinit-forum] "leave_new : decision taken to exit ..."--what's wrong in my GW input file?, Semichaevsky, Andrey , 10/31/2007
- Re: [abinit-forum] "leave_new : decision taken to exit ..."--what's wrong in my GW input file?, Xiaohong Zheng, 10/31/2007
- Re: [abinit-forum] 'leave_new : decision taken to exit ...'--what's wrong in my GW input file?, Dr. Thanusit Burinprakhon, 10/31/2007
- Re: [abinit-forum] 'leave_new : decision taken to exit ...'--what's wrong in my GW input file?, Xiaohong Zheng, 10/31/2007
- Re: [abinit-forum] 'leave_new : decision taken to exit ...'--what's wrong in my GW input file?, ธนูสิทธิ์ บุรินทร์ประโคน, 10/31/2007
- Re: [abinit-forum] 'leave_new : decision taken to exit ...'--what's wrong in my GW input file?, Xiaohong Zheng, 10/31/2007
- Re: [abinit-forum] 'leave_new : decision taken to exit ...'--what's wrong in my GW input file?, ธนูสิทธิ์ บุรินทร์ประโคน, 10/31/2007
- Re: [abinit-forum] 'leave_new : decision taken to exit ...'--what's wrong in my GW input file?, Xiaohong Zheng, 10/31/2007
- RE: [abinit-forum] "leave_new : decision taken to exit ..."--what's wrong in my GW input file?, Semichaevsky, Andrey , 10/31/2007
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