Dear all,
My conv_thr=1e-20 and ecutwfc=200 ecutrho=800
My nscf calculation is crashing with the error
task # 10
from c_bands : error # 1
too many bands are not converged
How can I solve ?
On Tuesday, May 12, 2020, Fariba Islam <ezq...@gmail.com> wrote:
> Thanks
>
> On Tue, May 12, 2020 at 12:41 PM Paolo Giannozzi <p.gianno...@gmail.com>
> wrote:
>
>> On Tue, May 12, 2020 at 7:08 AM Fariba Islam <ezq...@gmail.com> wrote:
>>
>>> I wrote the following code for nscf calculation of a silicon supercell.
>>> Why do I get
>>>
>> "c_bands: 2 eigenvalues not converged
>>> c_bands: 1 eigenvalues not converged...." in my output file and the
>>> calculation is not stopping
>>>
>>
>> if it is not stopping, there is no problem. In a scf calculation, the
>> iterative diagonalization starts from wavefunctions computed at the
>> previous scf step and usually converges quickly. The maximum number of
>> internal iterations is thus small (20 if I remember correctly). In a
>> non-scf calculation, there isn't such a good starting point and iterative
>> diagonalization sometimes does not converge for all eigenvalues in 20
>> iterations, but it is usually sufficient to repeat the diagonalization.
>>
>> Paolo
>>
>> &control
>>> calculation = 'nscf'
>>> restart_mode='from_scratch'
>>> prefix = 'si_b'
>>> outdir='./tmp/'
>>> pseudo_dir='../pseudo/'
>>> /
>>> &system
>>> ibrav=2, celldm(1) = 20.8218,
>>> nat=16, ntyp=1,
>>> ecutwfc=40
>>> ecutrho=160
>>> noinv=.true.
>>> nosym=.true.
>>> occupations='smearing' , smearing='gaussian',degauss=0.005
>>> /
>>> &electrons
>>> conv_thr=1e-8
>>> /
>>> ATOMIC_SPECIES
>>> Si 28.0855 Si_ONCV_PBE-1.0.upf
>>>
>>> ATOMIC_POSITIONS (alat)
>>> Si 0.000000 0.000000 0.000000
>>> Si -0.374989 0.375011 0.375011
>>> Si -0.250000 0.250000 0.000000
>>> Si -0.624989 0.625011 0.375011
>>> Si 0.000000 0.250000 0.250000
>>> Si -0.374989 0.625011 0.625011
>>> Si -0.250000 0.500000 0.250000
>>> Si -0.624989 0.875011 0.625011
>>> Si -0.250000 0.000000 0.250000
>>> Si -0.624989 0.375011 0.625011
>>> Si -0.500000 0.250000 0.250000
>>> Si -0.874989 0.625011 0.625011
>>> Si -0.250000 0.250000 0.500000
>>> Si -0.624989 0.625011 0.875011
>>> Si -0.500000 0.500000 0.500000
>>> Si -0.874989 0.875011 0.875011
>>>
>>> K_POINTS {automatic}
>>> 12 12 12 0 0 0
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>>
>>
>>
>> --
>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222
>>
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
>> users mailing list users@lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
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