[Pw_forum] Problem about "ibrav=7" running scf calculation

[Axel Kohlmeyer]

On Tue, 6 Jan 2009, Å赂 wrote:

PD> Dear All,

dear pan deng,

PD>  I have a problem while running the scf calculation with the option "ibrav=7".
PD> Here is the error information:
PD> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
PD>     from  read_namelists  : error #        19
PD>      reading namelist electrons
PD> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
PD> 
PD>     stopping ...

ok. so that means that there is something 
in the &electrons section that is not
in accord with the syntax requirements 
for namelists.


PD> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
PD>     from  read_namelists  : error #        19
PD>      reading namelist electrons
PD> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
PD> 
PD>     stopping ...


thank you for giving a good example and providing 
a _full_ input. this helps a lot.
 
PD> And my input file is :
PD> 
PD> &control
PD>     calculation = 'scf'
PD>     restart_mode='from_scratch'
PD>     prefix='BaNiAs',
PD>     pseudo_dir = '/mywork'
PD> /
PD> &system
PD>     ibrav=  7 , celldm(1) = 7.7702 , celldm(3) = 2.806, nat=  10, ntyp=  3,
PD>     ecutwfc =18.0
PD> /
PD> &electrons
PD>     mixing_beta = 0.7
PD>     conv_thr =  1.0d-8
PD> ATOMIC_SPECIES

...and here is the problem. you don't "close"
the namelist. so the code will try to interpret
ATOMIC_SPECIES as part of the namelist, which 
- of course - fails. hence the error. insert
a forward slash on the line before it and you
should be fine.

PD> Ba Ba.pw91-nsp-van.UPF
PD> Ni NiUS.RRKJ3.UPF
PD> As As.gon.UPF
PD> 
PD> ATOMIC_POSITIONS
PD> Ba 0.0000 0.0000  0.0000
PD> Ni 0.5000 0.0000  0.2500
PD> Ni 0.0000 0.5000  0.2500
PD> As 0.0000 0.0000  0.3476
PD> As 0.0000 0.0000 -0.3476
PD> 
PD> K_POINTS (automatic)
PD> 
PD> 2 2 2 0 0 0
PD> 
PD> I have tried to remove the option 'celldm(1) = 7.7702', at this time
PD> the error information gives:
PD> from  iosys  : error #         1
PD>       invalid lattice parameters ( celldm or a )
PD> 
PD> If it helps.I was trying to calculation the Dos of BaNiAs,which  have
PD> symmetry of the space group I4_mmm,with the lattice parameter a=7.7702
PD> c=21.81 (bohr).
PD> 
PD> Please tell me the proper option sets, or point in out where I was wrong.

the error was about the file syntax, not about about 
an individual option.

cheers,
   axel.

PD> 
PD> Thanks
PD> 
PD> Pan Deng
PD> Nanjing University
PD> _______________________________________________
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PD> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
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