[Pw_forum] atomic positions

[Eyvaz Isaev]

Dear Abalore,

I suppose, what you really need are 
1. Reading any textbook on solid state physics
2. Learning example files (download from QE web-site).

Please do simple tests before starting a large job. Only in this way you can 
understand what you are doing, i.e. you can understand how parameters you assign 
affect on results. 


As concerns atomic positions, either search on Internet or have a look at 
http://cst-www.nrl.navy.mil/lattice>

Good luck!

Bests,
Eyvaz.  
-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, 
Sweden 

Theoretical Physics Department, Moscow State Institute of Steel & Alloys, 
Russia, 

isaev at ifm.liu.se, eyvaz_isaev at yahoo.com




________________________________
From: Abolore Musari <abmus007 at gmail.com>
To: PWSCF Forum <pw_forum at pwscf.org>
Sent: Sat, January 1, 2011 10:21:55 PM
Subject: Re: [Pw_forum] atomic positions

Pls this is not sufficient for me what I really need is how they got the 
following values for Si O atoms in their  x-position y-position z-position
O 3.0 14.8 1.2
O 7.2 6.8 1.0
O 2.0 6.0 4.7
O 6.5 14.0 4.8
O 4.0 11.2 7.9
O 9.0 3.2 8.0
O 3.9 4.8 9.1
O 8.6 12.8 9.1
O 3.2 1.2 5.5
O 7.8 9.3 5.5
O 2.0 10.0 2.0
O 6.5 2.0 2.0
Si 0.3 8.0 3.4
Si 5.0 0.0 3.4
Si 2.1 12.2 -0.0
Si 6.7 4.2 -0.0
Si 2.2 3.8 6.8
Si 7.0 11.8 6.8
Pls I would appreciate a more elaborate explanation.

Thanks

Abdul ganiy Musari
Dept Of Physics
University of Ibadan
Nigeria.

On Sat, Jan 1, 2011 at 11:34 AM, Duy Le <ttduyle at gmail.com> wrote:

I believe that you can find detailed description here
>http://www.quantum-espresso.org/input-syntax/INPUT_PW.html
>--------------------------------------------------
>Duy Le
>PhD Student
>Department of Physics
>University of Central Florida.
>
>"Men don't need hand to do things"
>
>
>
>
>On Sat, Jan 1, 2011 at 4:26 AM, Abolore Musari <abmus007 at gmail.com> wrote:
>> Dear QE User,
>> I need help concerning the atomic positions to compute the band structure of
>> materials am working on. Pls take Sio2 in the examples file as an example.
>> pls i need u to explain in details how the atomic positions of the elements
>> of sio2 are gotten so that I can apply the same method to get mine. Pls  I
>> really need a detailed explanation
>> Thanks and happy new year to all
>>
>> Abolore Abdulganiy
>> Dept of physics
>> University of ibadan, Nigeria
>>
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