[Pw_forum] charge density difference calculation error!

[Yue-Wen Fang]

The input files are listed here. In fact, there is no difference.

2012/9/19 Yue-Wen Fang <yuewen.fang at gmail.com>

>
> &inputpp
> prefix = 'SRO'
> outdir = './'
> filplot = 'SROcharge'
> plot_num= 0
> spin_component=1
> /
> &plot
> nfile = 1
> filepp(1) = 'SROcharge'
> weight(1) = 1.0
> iflag = 2
> output_format = 2
> fileout = 'SRO-up.rho'
> e1(1) =1.0, e1(2)=0.0, e1(3) = 0.0,
> e2(1) =0.0, e2(2)=0.0, e2(3) = 1.0,
> x0(1) =0.0, x0(2)=0.50, x0(3) = 0.0,
> nx=56, ny=40
> /
>
> &inputpp
> prefix = 'SRO'
> outdir = './'
> filplot = 'SROcharge'
> plot_num= 0
> spin_component=1
> /
> &plot
> nfile = 1
> filepp(1) = 'SROcharge'
> weight(1) = 1.0
> iflag = 2
> output_format = 2
> fileout = 'SROup-doping.rho'
> e1(1) =1.0, e1(2)=0.0, e1(3) = 0.0,
> e2(1) =0.0, e2(2)=0.0, e2(3) = 1.0,
> x0(1) =0.0, x0(2)=0.50, x0(3) = 0.0,
> nx=56, ny=40
> /
>
>
> 2012/9/19 Gabriele Sclauzero <gabriele.sclauzero at epfl.ch>
>
>>
>> I mean the header (the first 4 lines at least) of the density files that
>> you are supplying to pp.x to make the plot ( filepp(1) and filepp(2) ), not
>> the xsf files.
>> Those lines contain information about the fft grid and are read by pp.x
>> to check consistency between the grids in the two files.
>>
>> GS
>>
>> Il giorno 18/set/2012, alle ore 17.09, Yue-Wen Fang ha scritto:
>>
>> 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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>>
>>
>>
>> § Gabriele Sclauzero, EPFL SB ITP CSEA
>> *   PH H2 462, Station 3, CH-1015 Lausanne*
>>
>>
>>
>>
>>
>>
>>
>>
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>>
>>
>
>
> --
> ----
> Yue-Wen Fang
>
>
>
>


-- 
----
Yue-Wen Fang
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