[Pw_forum] Slow convergence of Fe-111 surface by QE

[ashkan shekaari]

Ecutwfc is small. Increase it

On May 5, 2017 1:02 PM, "Narendranath Ghosh" <ghosh.naren13 at gmail.com>
wrote:

> Dear all!
>
> I am currently trying to optimize a Fe-111 surface.But I find very slow
> convergence even after 229 iteration it didn't get converged.I have changed
> some parameters like smearing , degauss ,nspin, K_POINTS but nothing
> happened.
> *Input*
>  &CONTROL
>   calculation='relax',
>   outdir='/share_home/hpc/BONS_QE/Fe-111/OUTPUT',
>   prefix='Fe-111',
>   pseudo_dir='/share_home/hpc/BONS_QE/pseudo',
>   verbosity='low',
>   nstep=500,
> /
>
> &SYSTEM
>   ibrav=0,
>   celldm(1)=22.9819600668d0,
>   nat=81,
>   ntyp=1,
>   ecutwfc=30.0d0,
>   input_dft='PBE',
>   nosym = .true.,
>   occupations='smearing',
>   smearing='mv',
>   degauss=0.005000d0,
>   starting_magnetization(1)=0.5
>
>
> /
>
> &ELECTRONS
>   mixing_mode='local-TF',
>   mixing_beta=0.700d0,
>   electron_maxstep=500,
> /
>
> &IONS
> /
>
> ATOMIC_SPECIES
>   Fe 55.845000d0 Fe.pbe-mt_fhi.UPF
>
> ATOMIC_POSITIONS {alat}
> Fe       0.166666360   0.096224929   1.432718760
> Fe       0.499999991   0.096224958   1.432718812
> Fe       0.833333491   0.096224719   1.432718553
> ....................................................................
>
> K_POINTS {automatic}
> 3 3 1 0 0 0
> CELL_PARAMETERS {alat}
>   1.000000000000d0  0.000000000000d0  0.000000000000d0
>   -0.500000000000d0  0.866025403784d0  0.000000000000d0
>   0.000000000000d0  0.000000000000d0  3.339792528637d0
>
>
> *Output*
>
> iteration #227     ecut=    30.00 Ry     beta=0.70
>
>      Davidson diagonalization with overlap
>
>      ethr =  3.21E-08,  avg # of iterations =  1.0
>
>
>
>      total cpu time spent up to now is   135955.8 secs
>
>
>
>      total energy              =   -2984.09846782 Ry
>
>      Harris-Foulkes estimate   =   -2984.09846943 Ry
>
>      estimated scf accuracy    <       0.00017650 Ry
>
>
>
>      iteration #228     ecut=    30.00 Ry     beta=0.70
>
>      Davidson diagonalization with overlap
>
>      ethr =  2.72E-08,  avg # of iterations =  1.0
>
>
>
>      total cpu time spent up to now is   136477.9 secs
>
>
>
>      total energy              =   -2984.09846204 Ry
>
>      Harris-Foulkes estimate   =   -2984.09847440 Ry
>
>      estimated scf accuracy    <       0.00049769 Ry
>
>
>
>      iteration #229     ecut=    30.00 Ry     beta=0.70
>
>      Davidson diagonalization with overlap
>
>      ethr =  2.72E-08,  avg # of iterations =  1.0
>
>
>
>      total cpu time spent up to now is   137011.1 secs
>
>
>
>      total energy              =   -2984.09846816 Ry
>
>      Harris-Foulkes estimate   =   -2984.09847046 Ry
>
>      estimated scf accuracy    <       0.00020624 Ry
>
> Any comment to help me getting started is very much appreciated!
>
>
>
> Best regards,
>
> Naren
>
>
>
>
>
>
>
> *Dr. Narendra Nath Ghosh*
>
> *Research Associate*
>
> *University of Gour Banga*
>
> *Department of Chemistry*
>
> *Malda-732102*
>
> *India*
>
> *Phone: +919126667601*
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170505/575d26f8/attachment.html>