[Pw_forum] problem regrading convergence

[bramha pandey]

Dear all PW users,
I m facing convergence problem with my LiInTe2 system. I have reduced the
scf threshold, mixing from 0.7 to 0.8, ecut from 110Ry to 150Ry
But i could not find my convergence after 100 iterations it was stop with
message, convergence not achieved as my system it should not take much
iteration might be i am  wrong. Also i was using Gamma point for fast
convergence with CG diagonalization mehod
Please look my input file....
&control
    calculation = 'scf'
    restart_mode='from_scratch',
    pseudo_dir = '  ',
    outdir=' '
    prefix = 'lit' ,
    tprnfor = .true. ,
 /
&SYSTEM
                       ibrav = 4,
                   celldm(1) = 12.13,
                   celldm(3) = 2.0,
                         nat = 4,
                        ntyp = 3,
                     ecutwfc = 150,
                     ecutrho = 550 ,
 /
 &ELECTRONS
                    conv_thr = 1.0d-9 ,
                 mixing_beta = 0.8 ,
        mixing_ndim = 16,
        diagonalization = 'cg',
 /
 &IONS
                ion_dynamics = 'bfgs' ,

 /
 &CELL
               cell_dynamics = 'bfgs' ,
                       press = 0 ,
                       wmass = 40 ,
            cell_factor = 2.0D0,
 /
ATOMIC_SPECIES
   Li    6.94100  Li.pz-n-vbc.UPF
   In  114.82000  In.pz-bhs.UPF
   Te  127.60000  Te.pz-bhs.UPF

ATOMIC_POSITIONS crystal
   Li      0.000000000    0.000000000    0.000000000
   In      0.50000000    0.50000000      0.50000000
   Te      0.500000000    0.000000000    0.75
   Te      1.0000000      0.50000000     0.25
K_POINTS gamma

Any valuable comment will be highly appreciated.

-- 
Thanks and Regards
Bramha Prasad Pandey
GLA University, Mathura.
INDIA.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20120415/c9a1f5b3/attachment.html>