[xcrysden] cpo27-zn connectivity problem
Lori 91
lorechimica91 at hotmail.it
Mon May 30 12:21:15 CEST 2016
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/
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