[QE-users] invalid lattice parameters error

[Lorenzo Paulatto]

Hello,

you can either use celldm — and in this case, do not forget to specify 
celldm(1) — or you can use

    CELL_PARAMETERS angstrom

but not both.


hth


On 2/15/23 15:23, Mr. Sheharyar Pervez RA FES wrote:
> I am trying to do a vc-relax calculation but I keep getting the error:
>
>          Error in routine  iosys (1):
>           invalid lattice parameters ( celldm or a )
>
>
> The complete input file is attached but the celldm portion of my file 
> is as follows:
>
> ibrav=12,
> celldm(2)=1.150954372306601,
> celldm(3)=1.7205901956662084,
> celldm(4)=-2.165080936914835e-06,
>
> I computed these values using the description in pw.x where for ibrav = 12
>   12          Monoclinic P, unique axis c     celldm(2)=b/a
>                                               celldm(3)=c/a,
>                                               celldm(4)=cos(ab)
>
>
> The values for a, b, and gamma are in the cif file:
>
>
>     _cell_length_a   6.62096695
>     _cell_length_b   7.62043086
>     _cell_length_c   11.39197082
>     _cell_angle_alpha   89.99974724
>     _cell_angle_beta   97.26688153
>     _cell_angle_gamma   90.00012405
>
>
> Was there anything else I was supposed to do?
>
>
>
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-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
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