[Pw_forum] Fwd: how to input crystal structure of Amm2 SrTiO3

[Stefano Baroni]

Dear All: I am forwarding here this message that was sent directly to  
me. A reply will follow shortly.

Dear Zhuzhenye: please, send this kind of messages to this forum (to  
which you can subscribe from the "users' forum section" of the pwscf  
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want to ask. Thaank you for using PWscf and for writing to us.

Stefano B.


Begin forwarded message:

> From: 针叶 朱 <coldwind1978 at yahoo.com.cn>
> Date: April 19, 2006 3:35:30 AM GMT+02:00
> To: stefano.baroni at democritos.it
> Subject: how to input crystal structure of Amm2 SrTiO3
>
> Dear stefano Baroni:
> i want to caculate the properties of SrTiO3 under tensile strain. i  
> have known the crystal structure of SrTiO3 under tensile strain is  
> Amm2 space group, and atomic cartesian cooridinate : Sr(0,0,0),Ti 
> ((0.5+Δx,0,0.5),O1(0.5+Δx,0,0) O2(0.25+Δx,0.25+Δy,0.5).there is  
> several question about atomic question.
> first, in ATOMIC_POSITION{alat}, is atomic cooridinates along  
> cartesian cooridinate? second in ATOMIC_POSITION{crystal}, is  
> atomic cooridinates along crystal axis of primitive unit cell   
> cooridinate？for hobr and angstrom,the case is same to the alat?
> from symmestry, The SrTiO3 cartesian cooridinate:
> Sr      0.000000      0.000000      0.000000
> Ti      0.500000      0.000000      0.500000
> O      0.500000      0.000000      0.000000
> O      0.250000     -0.250000      0.000000
> O      0.750000     -0.250000      0.500000
> O      0.750000     -0.250000      0.000000
> O      0.250000     -0.250000      0.500000
> but i found that the ion position in still after optimization.  
> please tell me how to input structure of AMM2 SrTiO3?
> There is my inputfile of
> SrTIO3
> &CONTROL
>             title='st'
>             calculation='relax'
>             restart_mode = 'from_scratch' ,
>             outdir = 'tmp' ,
>             pseudo_dir = '/home/zzy/pwscf/pseudo/' ,
>             prefix = 'pst' ,
>             forc_conv_thr=1.0D-4
>             tstress = .true. ,
>             tprnfor = .true. ,
> /
> &SYSTEM
>            ibrav=9,
>            celldm(1)=7.5,
>            celldm(2)=1
>            celldm(3)=0.955
>            nat=7,
>            ntyp=3,
>           ecutwfc=50,
>           ecutrho=450
> /
> &ELECTRONS
>              conv_thr=1.0d-6
> /
> &IONS
>                 ion_dynamics = 'bfgs' ,
> /
> ATOMIC_SPECIES
>  Sr   87.62000  038-Sr-ca-sp-vgrp.uspp.UPF
>  Ti   47.88000  022-Ti-ca-sp-vgrp.uspp.UPF
>  O    15.99960  008-O-ca--vgrp.uspp.UPF
> ATOMIC_POSITIONS {crystal}
> Sr 0    0     0    0 0 0
> Ti 0.5  0     0.5  1 0 0
> O  0.5  0      0   1 0 0
> O  0.25 -0.25  0.0 1 1 0
> O  0.75 -0.25 0.5  1 1 0
> O  0.25 -0.25 0.5  1 1 0
> O  0.75 -0.25  0   1 1 0
> K_POINTS {automatic}
> 6 6 6 1 1 1
>
> Regards
>
>                                                  zhuzhenye
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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

Please, if possible, don't  send me MS Word or PowerPoint attachments
Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html



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