[Pw_forum] Input for Quantum Espresso

[Mohan maruthi sena]

Dear Ari Paavo Seitsonen,
Thank you sir for a reply. My apologies for not providing the input file. I
want to create a slab structure from the bulk structure.

1) I have understood that, if slab structure is in xy plane and if we add
+10 angstorms to the structure will suffice the need. [ the two slabs will
be separated by 10 angstorms]

2) Please find the attached input obtained as output form cif2qsh.


Thank you so much for a reply,

with regards,
K. Mohan

On Mon, Jan 19, 2015 at 3:45 AM, Ari P Seitsonen <Ari.P.Seitsonen at iki.fi>
wrote:

>
> Dear Mohan maruthi sena,
>
>   I do not have an opportunity to look at your .cif-file in detail just
> now, and you do not provide the full input file, so I can just guess with
> two errors that I am particularly good at doing myself:
>
>  - Are your atomic coordinates in the crystal coordinates? Does your input
> file have the correct option for that?
>
>  - Maybe your .cif file contains fractional occupations and thus several
> configurations with different atomic positions might be possible; I do not
> know what 'cif2qe.sh' would do in that case.
>
>   Constructing the input file starting from a pdb file would probably not
> be too tedious (one might lose some symmetries, however, if present as the
> pdb uses few digits in the atomic positions, in Angstroms if I am not
> wrong). I do not fully understand your question 2), do you mean that the
> structure that you built from the .cif file is a slab structure? Or that
> the .cif contains a bulk structure and you want to create a slab starting
> from that input? Well, you have first to determine the direction along the
> surface of the slab and its normal (orthogonal to the surface), and then
> add 10 Angstroms or more in that direction (and naturally adjust the
> coordinates if they are in crystal coordiates).
>
>   Hopefully this helps you at least a little bit forward.
>
>     Greetings from Rome,
>
>        apsi
>
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=
> -=*=-=*=-=*=-=*=-
>   Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
>   Ecole Normale Supérieure (ENS), Département de Chimie, Paris
>   Mobile (F) : +33 789 37 24 25    (CH) : +41 79 71 90 935
>
>
>
> On Sun, 18 Jan 2015, Mohan maruthi sena wrote:
>
>  Hi  all,
>>             I recently started using espresso. I want to  optimize a
>> crystal structure. By looking at the previous posts , I tried to
>> use cif2qe.sh script to convert from .cif to .inp file.  I tried with
>> various examples and it was working. I  could not prepare inp
>> file for the attached cif file. I have visualized the cif file in vesta,
>> gaussian and then saved those .cif file. It prepared input
>> files but the atoms are too close.
>>
>> 1) Can some please let me how to give prepare input file for espresso
>> 5.1.1, using cif or pdb file?
>>
>> 2) If want to create a slab structure and maintain 10 angstorms distance
>> between the slabs? How can i do this in espresso?
>>
>> 3) I have used the following server (http://j-ice.sourceforge.net/
>> ondemand/index.html) but could not get the input file.
>>
>> Please find the attached  cif and espresso input files.
>>
>>
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