[Pw_forum] charge density difference calculation error!

[Yue-Wen Fang]

Do you mean the output file?
the header of output file in xsf* with Nitrogen doping*:
 CRYSTAL
 PRIMVEC
    3.905001297    0.000000000    0.000000000
    0.000000000    3.905001297    0.000000000
    0.000000000    0.000000000    3.905001297
 PRIMCOORD
           5           1
Sr        0.000000000    0.000000000    0.000000000
Ru        1.952500649    1.952500649    1.952500649
O         1.952500649    0.000000000    1.952500649
O         0.000000000    1.952500649    1.952500649
O         1.952500649    1.952500649    0.000000000
……………………
……………………

the header of output file in xsf* without Nitrogen doping*:
 CRYSTAL
 PRIMVEC
    3.905001297    0.000000000    0.000000000
    0.000000000    3.905001297    0.000000000
    0.000000000    0.000000000    3.905001297
 PRIMCOORD
           5           1
Sr        0.000000000    0.000000000    0.000000000
Ru        1.952500649    1.952500649    1.952500649
O         1.952500649    0.000000000    1.952500649
O         0.000000000    1.952500649    1.952500649
O         1.952500649    1.952500649    0.000000000

The two headers are same.
Wow, it is 23 o'clock here (Shanghai, China), I have to leave laboratory
building and go to sleep.
Thank you for your help.

Best wishes!
Yuewen Fang

2012/9/18 Gabriele Sclauzero <gabriele.sclauzero at epfl.ch>

> Could you please provide the header of the two density files?
>
> Thanks,
>
> GS
>
>
> Il giorno 18/set/2012, alle ore 15.32, Yue-Wen Fang ha scritto:
>
> The cells are same size and the cutoff is also same. The difference is
> that in the second cell I used a pseudopotential generated by virtual.x
> (the pp mix N.*.UPF and O.*.UPF), in the other words, i used the virtual
> crystal approximation method to simulate the SRO system doped by nitrogen.
>
> Best wishes!
>
>
>
> § Gabriele Sclauzero, EPFL SB ITP CSEA
> *   PH H2 462, Station 3, CH-1015 Lausanne*
>
>
>
>
>
>
>
>
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-- 
----
Yue-Wen Fang
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