[Pw_forum] Problem -
Zhiting Tian
zhiting at MIT.EDU
Wed Oct 12 16:51:02 CEST 2011
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
More information about the Pw_forum
mailing list