[QE-users] invalid lattice parameters error

[Mr. Sheharyar Pervez RA FES]

Thank you for putting me out of my misery.

The documentation is slightly misleading. I saw it and assumed that the Cell Parameters section would be ignored.
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Lorenzo Paulatto <lorenzo.paulatto at cnrs.fr>
Sent: Wednesday, February 15, 2023 7:28 PM
To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] invalid lattice parameters error


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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