[Pw_forum] A Cutting-edge Question !!!
Dear experts, How, could one derive the Hamiltonian of a given system resulting in energy eigenvalues (band structure) *through the modules or subroutines* included in Q. E. integrated suite? Is there anyway for this end? For example, if I provide an input scf file, how could I figure out what Hamiltonian will be used in my calculations? How could I make a change in the Hamiltonian of a system by manipulating subroutines (not the input file)? *--* *Regards,* *Ashkan Shekaari* *Plasma Physics Research Center* *Science and Research Branch* *I A U, 14778-93855 Tehran, Iran.* ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Atomic positions
Dear Artur
your system contains one atom per unit-cell, if you want to describe
the same system using a super-cell which containing 8 atoms.
You have to:
- double your lattice constant celldm(1) from 7.5 to 15;
- set to 8 the number of atoms (nat)
- set to 2 the number of types (ntyp)
- set the 8 atomic positions ( cartesian coordinates using alat units
) to
Al 0 0 0
Al 0.5 0 0
Al 0. 0.5 0.0
Al 0.0 0.0 0.5
Al 0.5 0.5 0.0
Al 0.5 0.0 0. 5
Al 0.0 0.5 0.0
Al 0.5 0.5 0.5
and then you can change any of the 8 Al to Si and you are done
regards Pietro
On 13/11/2016 16:56, aduraj...@wip.pcz.pl wrote:
> Dear All,
>
> I have a simple cubic structure (8 atoms at corners), for example:
>
> &system
> ibrav= 0, celldm(1) =7.50, nat= 1, ntyp= 1
> /
> CELL_PARAMETERS {alat}
>1.000 0.000 0.000
>0.000 1.000 0.000
>0.000 0.000 1.000
> ATOMIC_SPECIES
> Al 26.98 Al.pz-vbc.UPF
> ATOMIC_POSITIONS
> Al 0.00 0.00 0.00
>
> Is it possible to change only one atom in this system, for example I would
> like to replace Al by Si at one corner and leave remaining 7 corners
> occupied by Al?
>
> Best Regards,
> Artur
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[Pw_forum] Atomic positions
Dear All,
I have a simple cubic structure (8 atoms at corners), for example:
&system
ibrav= 0, celldm(1) =7.50, nat= 1, ntyp= 1
/
CELL_PARAMETERS {alat}
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
ATOMIC_SPECIES
Al 26.98 Al.pz-vbc.UPF
ATOMIC_POSITIONS
Al 0.00 0.00 0.00
Is it possible to change only one atom in this system, for example I would
like to replace Al by Si at one corner and leave remaining 7 corners
occupied by Al?
Best Regards,
Artur
--
Institute of Physics
Czestochowa University of Technology
Ave. Armii Krajowej 19, 42-200 Czestochowa, Poland
e-mail: aduraj...@wip.pcz.pl
http://arturdurajski.edu.pl
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