[Pw_forum] Convergence problem with Pb180Se180 Cluster optimization

[Narendranath Ghosh]

Dear all!



I am currently trying to optimizing a Pb180Se180 cluster using  QE.

But after 83 iterations it didn’t get converged.

*Input  *

calculation='relax',

  outdir='/staging/op/NAREN_USC/PbSe_360_FINAL_based_Pb68Se68/OUTPUT',

  prefix='PbSe-360',

  pseudo_dir='/staging/op/NAREN_USC/PbSe_360_FINAL_based_Pb68Se68/pseudo',

  verbosity='low',

/



&SYSTEM

  ibrav=0,

  celldm(1)=90.7068539791d0,

  nat=360,

  ntyp=2,

  ecutwfc=30.0d0,

  ecutrho=120.0d0,

  input_dft='PBE',

  occupations='smearing',

  smearing='gaussian',

  degauss=0.002000d0,

/

&ELECTRONS

  diagonalization='david',

  mixing_mode='plain',

  mixing_beta=0.700d0,

/

&IONS

/

ATOMIC_SPECIES

 Pb 207.200000d0 Pb.pbe-hgh.UPF

 Se 78.960000d0  Se.pbe-hgh.UPF



ATOMIC_POSITIONS {alat}

  Pb   0.4831100000d0   0.4740500000d0   0.4999300000d0

  Se   0.5190800000d0   0.5278700000d0   0.5981100000d0

  Se   0.5901900000d0   0.4712600000d0   0.2154800000d0

……………………………………………………………….

K_POINTS {gamma}



CELL_PARAMETERS {alat}

  1.000000000000d0  0.000000000000d0  0.000000000000d0

  0.000000000000d0  1.000000000000d0  0.000000000000d0

  0.000000000000d0  0.000000000000d0  1.000000000000d0





*Output*

    iteration # 81     ecut=    30.00 Ry     beta=0.70

     Davidson diagonalization with overlap

     WARNING:     9 eigenvalues not converged in regterg

     ethr =  4.62E-04,  avg # of iterations = 21.0



     total cpu time spent up to now is    92680.3 secs



     total energy              =    2098.58547221 Ry

     Harris-Foulkes estimate   =  -16225.87153481 Ry

     estimated scf accuracy    <  209398.02191142 Ry



     iteration # 82     ecut=    30.00 Ry     beta=0.70

     Davidson diagonalization with overlap

     WARNING:     5 eigenvalues not converged in regterg

     c_bands:  5 eigenvalues not converged

     ethr =  4.62E-04,  avg # of iterations = 20.0



     total cpu time spent up to now is    95793.4 secs



     total energy              =    1914.32044477 Ry

     Harris-Foulkes estimate   =  -18801.41916562 Ry

     estimated scf accuracy    <  243341.55571758 Ry



     iteration # 83     ecut=    30.00 Ry     beta=0.70

     Davidson diagonalization with overlap

     WARNING:   138 eigenvalues not converged in regterg

     ethr =  4.62E-04,  avg # of iterations = 27.0



     total cpu time spent up to now is    99442.6 secs



     total energy              =    1659.36438352 Ry

     Harris-Foulkes estimate   =  -15989.48139862 Ry

     estimated scf accuracy    <  138246.99363207 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*
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