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?10?17????, Ali ALLAM <ali.allam2 at hotmail.com> ???
???: Ali ALLAM <ali.allam2 at hotmail.com>
??: [Pw_forum] Ali - Problem - nscf - c_bands: eigenvalues not converged
???: pw_forum at pwscf.org
??: 2011?10?17?,??,??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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