[Pw_forum] 回复： Ali - Problem - nscf - c_bands: eigenvalues not converged

[之王 改王]

Hi,
This maybe not a problem. 
You can see this link:http://www.democritos.it/pipermail/pw_forum/2010-July/017605.html

Yun Song,Kang
Department Physical Science and Technology of Inner Mongolia University.

--- 11年10月17日，周一, Ali ALLAM <ali.allam2 at hotmail.com> 写道：


发件人: Ali ALLAM <ali.allam2 at hotmail.com>
主题: [Pw_forum] Ali - Problem - nscf - c_bands: eigenvalues not converged
收件人: pw_forum at pwscf.org
日期: 2011年10月17日,周一,下午5:23










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Dear all


I am ali allam

I work on the software Quantum Espresso 4.3.2

After optimization of the structure, I want to calculate the nscf

My 'input' file, is :

CONTROL
    calculation = 'nscf'
    prefix = '',
    pseudo_dir = '',
    outdir = '',
 /
 &SYSTEM
    ibrav = 0, 
    celldm(1) = 1.d0,
    nat = 44, 
    ntyp = 2,
    nspin = 1,
    ecutwfc = 30.d0,
    ecutrho = 300.0,
    nbnd = 190,
    occupations = 'tetrahedra',
 /
 &ELECTRONS
    conv_thr = 1.d-8,
    mixing_beta = 0.1d0,
    diagonalization = 'david', 
 /
ATOMIC_SPECIES
......
......
K_POINTS {automatic}
 12 12 4 1 1 1
 
 ATOMIC_POSITIONS (crystal)
......
.....

CELL_PARAMETERS
  ...
...
...

The problem, is that in the output file, i have these remarks 
                         
Band Structure Calculation
     CG style diagonalization
     c_bands:  5 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  6 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  6 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged

I think that my input file is good, but i don't know from where the problem comes

Thank you for helping me, to resolve this problem

I am wainting for your reply

Thanks

BEST regards

Ali


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