[QE-users] Error unknown cell_dofree ibrav

[Sriram A]

Hello,

I am using version 6.5. The lines mentioned in [QE-users] unknown
cell_dofree ibrav error while vc-relax. message 36054 (
https://www.mail-archive.com/users@lists.quantum-espresso.org/msg36054.html)
are present in Modules/cell_base.f90, right below subroutine init_dofree.

The following is the input file used for the relaxation of Si crystal.

&control
    calculation = 'vc-relax'
    prefix = 'si'
    outdir = './outdir'
    pseudo_dir = '.'
    etot_conv_thr = 1e-5
    forc_conv_thr = 1e-4
/
&system
    ibrav=2, celldm(1)=14,
    nat=2, ntyp=1
    ecutwfc=30
/
&electrons
    conv_thr=1e-7
/
&ions
/
&cell
    cell_dofree = 'ibrav'
/
ATOMIC_SPECIES
Si  28.0855 Si.pbe-n-rrkjus_psl.1.0.0.UPF

ATOMIC_POSITIONS (alat)
Si  0.00 0.00 0.00 0 0 0
Si  0.25 0.25 0.25 0 0 0
K_POINTS (automatic)
4 4 4 0 0 0

The Crash report says:

    task #         0
    from  init_dofree  : error #         1
    unknown cell_dofree ibrav

Kindly educate me on rectifying this error, and on what would be the proper
setting to vc-relax to optimize alat.

Thanks and Regards,
-- 
*Sriram A*
B.Tech Metallurgical and Materials Engineering,
National Institute of Technology Tiruchirappalli
Tiruchirappalli 620015
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