[Pw_forum] a problem with pw input of (5,0) nanotube

[Axel Kohlmeyer]

meisam,

please don't use restart_mode='restart' unless you are
restarting from a _correct_ but interrupted calculation of
the same input.

in other words, use restart_mode='from_scratch' unless you
are certain your input is correct.

cheers,
   axel.

On Nov 28, 2007 8:48 AM, meisam aghtar <meisam_a84 at yahoo.com> wrote:
>
> Dear Hande
>
> you were write with previous input the atoms overlap each other , I correct
> this problem and it worked for a pw input with celldm(1)=19 during finding a
> point. but for the other celldms it made an error. another point is that I
> considered the c parameter equal 2.13 A but the atoms overlaped again but by
> cosidering the c as 2.84 , the problem was solved
>
>
>  &CONTROL
>                  calculation = 'scf' ,
>                 restart_mode = 'restart' ,
>                       outdir = '/home/meisam/projhe/5-0/apoint/scratch/' ,
>                   pseudo_dir = '/home/meisam/espresso-3.1.1/pseudo/' ,
>                       prefix = 'cnt-scf' ,
>  /
>  &SYSTEM
>                        ibrav = 4,
>                    celldm(1) = 21,
>                    celldm(3) = 0.255561615,
>                          nat = 15,
>                         ntyp = 1,
>                      ecutwfc = 30 ,
>  /
>
> &ELECTRONS
>
>  /
>
> ATOMIC_SPECIES
>     C   12.00000  C.pz-vbc.UPF
> ATOMIC_POSITIONS angstrom
>     C      1.957217600    0.000000000    0.000000000
>     C      1.583422300    1.150423600    0.710000000
>     C      0.604813500    1.861424500    0.000000000
>     C     -0.604813500    1.861424500    0.710000000
>     C     -1.583422300    1.150423600    0.000000000
>     C     -1.957217600    0.000000000    0.710000000
>     C     -1.583422300   -1.150423600    0.000000000
>     C     -0.604813500   -1.861424500    0.710000000
>     C      0.604813500   -1.861424500    0.000000000
>     C      1.583422300   -1.150423600    0.710000000
>     C      1.583422300    1.150423600    2.130000000
>     C     -0.604813500    1.861424500    2.130000000
>     C     -1.957217600    0.000000000    2.130000000
>     C     -0.604813500   -1.861424500    2.130000000
>     C      1.583422300   -1.150423600    2.130000000
> K_POINTS automatic
>   1 1 14   1 1 1
> ..............................................................
> error:
> iteration #  1     ecut=    30.00 ryd     beta=0.70
>      Davidson diagonalization with overlap
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from cdiaghg : error #        93
>      info =/= 0
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>
>
>
>  ________________________________
> Get easy, one-click access to your favorites. Make Yahoo! your homepage.
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>



-- 
=======================================================================
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
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.