Your CELL PARAMETERS flag is missing its underscore.
On Fri, Jun 4, 2010 at 2:57 PM, DHRUV SINGH <dhruv.singh at gmail.com> wrote:
> Hi everyone,
> I am trying to do a supercell calculation of InAs (zinc blende structure)
> using the following input file(ibrav=0 and specifying cell parameters with
> cubic symmetry)
> ?&control
> ?? ?calculation='scf'
> ?? ?restart_mode='from_scratch',
> ?? ?tstress = .true.
> ?? ?tprnfor = .true.
> ?? ?prefix='inas',
> ?? ?pseudo_dir = '/home/ba01/u110/singh36/espresso-4.1.3/pseudo/',
> ?? ?outdir='./tmp'
> ?/
> ?&system
> ?? ?ibrav=0,
> ?? ?celldm(1)=11.05,
> ?? ?nat= ?8,
> ?? ?ntyp= 2,
> ?? ?ecutwfc =25.0
> ?? ?ecutrho=250.0
> ?/
> ?&electrons
> ?? ?conv_thr = ?1.0d-8
> ?? ?mixing_beta = 0.7
> ?/
> ATOMIC_SPECIES
> ?In ?114.818 ?In.pz-bhs.UPF
> ?As ?74.921 ?As.pz-bhs.UPF
> CELL PARAMETERS{cubic}
> ?1.0 0.0 0.0
> ?0.0 1.0 0.0
> ?0.0 0.0 1.0
> ATOMIC_POSITIONS {crystal}
> ?In 0.00 0.00 0.00
> ?As 0.25 0.25 0.25
> ?In 0.50 0.50 0.00
> ?As 0.75 0.75 0.25
> ?In 0.00 0.50 0.50
> ?As 0.25 0.75 0.75
> ?In 0.50 0.00 0.50
> ?As 0.75 0.25 0.75
> K_POINTS {automatic}
> ?4 4 4 0 0 0
> Strangely enough an scf run does not read the cell parameters card and I get
> an error
> ?Waiting for input...
> Warning: card CELL PARAMETERS{CUBIC} ignored
> Warning: card ?1.0 0.0 0.0 ignored
> Warning: card ?0.0 1.0 0.0 ignored
> Warning: card ?0.0 0.0 1.0 ignored
> ?%%%%%%%%%%%%%%%%%%%%%%%%%
> ?? ? from read_cards : error # ? ? ? ? 1
> ?? ? ibrav=0: must read cell parameters
> ?%%%%%%%%%%%%%%%%%%%%%%%%%
> ?? ? stopping ...
> --------
> I have run a few calculations in the past with the cubic supercell
> specifying different values of cell parameters and they work fine. Also the
> calculation runs fine with ibrav=1 (and not specifying the cell parameters).
> However, I am not able to pin down the mistake I am making here (Are we not
> allowed to specify a free lattice if it has equal cell parameters?).
> Thanks,
> Dhruv Singh
> School of Mechanical Engineering, Purdue University
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