[Pw_forum] Problem -

[Zhiting Tian]

I have met this problem before.Try to change "tetrahedra“ to see whether it helps.

Zhiting
________________________________________
From: pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] On Behalf Of Ali ALLAM [ali.allam2 at hotmail.com]
Sent: Wednesday, October 12, 2011 10:09 AM
To: pw_forum at pwscf.org
Subject: [Pw_forum] Problem -

Dear all

I am ali allam , a PhD student

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 = 'cg',
 /
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