[xcrysden] cpo27-zn connectivity problem

[Lori 91]

Dear Lorenzo can you help me to use correctly crystal_sg and space group in the input 
Thanks a lot 
Lorenzo 

Inviato da iPhone

> Il giorno 30 mag 2016, alle ore 12:21, Lori 91 <lorechimica91 at hotmail.it> ha scritto:
> 
> I generated it with crystal_sg and space_group number of pw.x 
> I think that there is some problem in my input or in the code.......
> &system
>    ibrav=  5,
>    a= 25.226, cosab= 0.5,  space_group = 148,
>    nat=  9, ntyp= 4,
>    ecutwfc =15.0,
>   occupations='smearing', smearing='marzari-vanderbilt', degauss=0.07
>   input_dft= PBE,
> /
> And I used these coordinates:
> ATOMIC_POSITIONS crystal_sg
>  C   7.127430447398E-02 -2.455696438145E-01  7.99109
> 3030472E-02
>  C   1.197468901477E-01 -2.066445045066E-01  2.15244
> 9225957E-01
>  C   2.117353032357E-01 -1.117780631842E-01  2.55336
> 8090727E-01
>  C   1.646071563067E-01 -1.528403540257E-01  1.44087
> 5844425E-01
>  H   1.629458066146E-01 -1.419696182443E-01 -4.76074
> 5519579E-03
> Zn  -1.943259345214E-02  2.834354147594E-01  3.06006
> 4447988E-01
>  O   7.229455751443E-02 -2.290060932141E-01 -9.08545
> 0716092E-02
>  O   3.018234203718E-02 -2.947952345384E-01  1.42204
> 1978763E-01
>  O   2.519030126218E-01 -6.097111538485E-02  1.72197
> 4260943E-01
> K_POINTS gamma
> Thanks to help me Lorenzo
> Dearly
> Lorenzo 
> 
> 
> Inviato da iPhone
> 
>> Il giorno 30 mag 2016, alle ore 11:55, Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr> ha scritto:
>> 
>> Modify -> Atomic Radius -> increase the Chemical connectivity factor and press 
>> "Update" until it works for you.
>> 
>> (Your structure looks quite sparse, it's not too clear to me what it is 
>> supposed to be)
>> 
>>> On Friday, 27 May 2016 15:36:00 CEST Lorenzo Donà wrote:
>>> Dear all
>>> I have done a pw.x calculation of cpo27zn when i open the output with
>>> xcrysden i am not able to see the connectivity among atoms. Please can you
>>> help me to solve this problem?
>>> I attached the output of my calculation.
>> 
>> 
>> -- 
>> Dr. Lorenzo Paulatto
>> IdR @ IMPMC -- CNRS & Université Paris 6
>> +33 (0)1 44 275 084 / skype: paulatz
>> http://www.impmc.upmc.fr/~paulatto/
>> 23-24/4é16 Boîte courrier 115, 
>> 4 place Jussieu 75252 Paris Cédex 05
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