[Pw_forum] strange error with monoclinic structure

[GAO Zhe]

How about changing your "prefix", in &control, or clean "outdir", in &control, too, before a new calculation?

--
GAO Zhe
CMC Lab, MSE, SNU, Seoul, S.Korea




At 2011-07-28 23:04:05,"Jörg Buchwald" <joerg.buchwald at iom-leipzig.de> wrote:
>Hi,
>to get the shear modulus i performed some simulations with a monoclinic
>silicon lattice. I simulated with different angles.
>For celldm(4)=0.004 or celldm(4)=0.002 it works, but if i set
>celldm(4)=0.003 i get the following error
>
>--
>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>     from davcio : error #        99
>     error while reading from file
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>     stopping ...
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>     from davcio : error #        99
>     error while reading from file
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>     stopping ...
>--
>an here is my input file:
>--
>&control
>    calculation='scf'
>    prefix='silicon',
>    pseudo_dir='/home/joerg/espresso-4.3.1/pseudo'
>    outdir = '/home/joerg/scratch',
>    tstress=.true.
>    disk_io='none'
> /
> &system
>    ibrav=  12, celldm(1) =10.334309, celldm(2)=1.0, celldm(3)=1.00,
>     celldm(4)=0.003, nat=  8, ntyp= 1, ecutwfc = 50.0,ecutrho=500.0
> /
> &electrons
>    diagonalization='cg'
>    mixing_mode='plain'
> /
> &ions
> /
> &cell
> /
>ATOMIC_SPECIES
> Si  28.086  Si.pbe-n-van.UPF
>ATOMIC_POSITIONS
> Si 0.00 0.00 0.00
> Si 0.25 0.25 0.25
> Si 0.50 0.50 0.00
> Si 0.75 0.75 0.25
> Si 0.50 0.00 0.50
> Si 0.75 0.25 0.75
> Si 0.00 0.50 0.50
> Si 0.25 0.75 0.75
>K_POINTS automatic
> 15 15 15 0 0 0
>--
>Do you have any idea what the problem could be?
>Thx,
>Jörg 
>
>--
>Jörg Buchwald
>Leibniz-Institut fuer Oberflaechenmodifizierung e.V.
>Permoserstrasse 15
>04318 Leipzig
>GERMANY
>_______________________________________________
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20110729/2ed55bd7/attachment.html>