[Pw_forum] incompatable nr1 or nr2 or nr3 ???!!!

[Eyvaz Isaev]

Hi,

--- Hashem Al-Yamani <hashem.yamani at gmail.com> wrote:
> 
>     Program POST-PROC v.3.2    starts ...
>      Today is 27Jan2008 at 19:57:57
>      Reading header from file  IrO2OtopIrcharge2D
>      Reading data from file  IrO2OtopIrcharge2D
>      Reading data from file  IrO2sclnsurfcharge2D

>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from chdens : error #         1
>      incompatible nr1 or nr2 or nr3
> 
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
>      stopping ...
> 
Most likely it is due to different nr1,2,3, generated
by default using ecutrho specified (it might be due to
different symmetry, supercell size). They are used for
FFT for charge density. Please check FFT grids in your
output files for sure. You can specify these grids
(nr1,nr2,nr3) manually for both types of calculations 
to avoid incompatibility.

Bests,
Eyvaz.

> 
> Any one have an idea what could be the problem ???
> 
> 
> my input file was as follow :
> 
>   &inputpp
>     /
>   &plot
>     nfile = 3
>     filepp(1) = 'IrO2OtopIrcharge2D'
>     filepp(2) = 'IrO2sclnsurfcharge2D'
>     filepp(3) = 'Ocharge2D'
>     weight(1) =  1.0
>     weight(2) = -1.0
>     weight(3) = -1.0
>     iflag = 2
>     output_format = 2
>     fileout = 'IrO2chargediff.dat'
>     e1(1) =2.0, e1(2)=2.0, e1(3) = 0.0,
>     e2(1) =0.0, e2(2)=0.0, e2(3) = 2.0,
>     nx=60, ny=60
> /
> 
> 
> any help would be very appreciaple ... Thanks in
> advance
> 
> Have a nice day .
> 
> H. Al-Yamani
> physics department
> Jordan University
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> 


-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
IFM, Linkoping University, Sweden 
Condensed Matter Theory Group, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, eyvaz_isaev at yahoo.com


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