[Pw_forum] The error when use xcrysden and run pw.x for PdxTaSe2

[Duc-Long Nguyen]

Dear Oanh Nguyen,

Your input contains a lot of errors:
+ ibrav = 0 then A, B, C, cosAB, cosAC, cosBC will not be needed, 
CELL_PARAMETERS info is required(as you provided)
   A quick test by changing ibrav= 6 and remove the CELL_PARAMETER part 
works for me.
   You should check whether the cell info and atoms position are correct 
first.
+ ATOMIC_SPECIES for Pd is missing
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Best regards,
Duc-Long

-- 
Duc-Long Nguyen
Graduate Student, Molecular Science and Technology Program, TIGP
Institute of Atomic and Molecular Sciences,
Academia Sinica, Taipei 106, Taiwan
Phone +886-979279073
On 10/19/2016 11:04 AM, Oanh Nguyen wrote:
> I have a model PdxTaSe2 with x=0.1. I built input file with the 
> convinient cell (62 atom - 2 Pd, 20 Ta and - 40 Se)
> I have bilayer in this model. So, when I use xcrysden to simulate this 
> model, I have problems with pwixsf.f :
> "At line 131 of file pwixsf.f (unit=5,file='stdin'), Fortran runtime 
> error: Bad real number initem 1 of list input"
>
> When I run pw.x to create the wave function. threr is a problem is that :
> "At line 1031 of file read_cards.f90
> Fortran runtime error: Bad real number in item 1 of list input"
>
> But don't find two file pwixsf.f and read_cards.f90.
> Can you help me to fix them? Below is the input file
>
>
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