[Pw_forum] Prolems with tetrahedra method
Eyvaz Isaev
eyvaz_isaev at yahoo.com
Mon Apr 18 16:44:37 CEST 2011
> occupations='tetrahedra',
Have you changed this to "smearing" and related keywords?
Eyvaz.
________________________________
From: yumin qian <yuminqian at gmail.com>
To: PWSCF Forum <pw_forum at pwscf.org>
Sent: Mon, April 18, 2011 4:15:24 PM
Subject: Re: [Pw_forum] Prolems with tetrahedra method
Thanks for your reply
I have change the
calculation='scf'
but it still the same. why ?
2011/4/18 Eyvaz Isaev <eyvaz_isaev at yahoo.com>
Well, you are wrong. k-points generated by kvecs_FS.x can not be used for scf
calculation. They are designed for nscf calculations (to map the Fermi surface),
given in units of 2\pi/a and are Cartesian.
>
>Bests,
>Eyvaz.
>
>
>
>
________________________________
>From: yumin qian <yuminqian at gmail.com>
>To: PWSCF Forum <pw_forum at pwscf.org>
>Sent: Mon, April 18, 2011 3:12:26 PM
>Subject: Re: [Pw_forum] Prolems with tetrahedra method
>
>
>
>Dear Eyvaz Isaev
>
>This is the input file.
>
> &control
> calculation='scf'
> restart_mode='from_scratch',
> pseudo_dir = '/home1/ymqian/soft/pwscf/psudo',
> outdir='./scfx'
> prefix='NaR',
> tstress = .true.
> /
> &system
> ibrav = 7, celldm(1) =7.767722331091487, celldm(3)=3.564658800632527,
> nat= 7, ntyp= 4, nbnd=60
> ecutwfc = 45.0, ecutrho = 400.0
> occupations='tetrahedra',
> nspin=1,
> /
> &electrons
> diagonalization='david'
> conv_thr = 1.0e-7
> mixing_beta = 0.7
> /
>ATOMIC_SPECIES
>Na 22.98977 Na.pbe-sp-van_ak.UPF
>Fe 55.845 Fe.pbe-sp-van.UPF
>Se 78.96 Se.pbe-van.UPF
>O 15.9994 O.pbe-van_ak.UPF
>ATOMIC_POSITIONS {crystal}
>Na 0.500 0.500 0.1636801516544324
>Na 0.000 0.000 0.3363198483455676
>Fe 0.500 0.000 0.0000000000000000
>Fe 0.000 0.500 0.0000000000000000
>Se 0.000 0.000 0.1090917831789682
>Se 0.500 0.500 0.3909082168210318
>O 0.500 0.500 0.0000000000000000
>K_POINTS {crystal}
> 729
> 0.000000 0.000000 0.000000 1.00
> 0.000000 0.000000 0.125000 1.00
> 0.000000 0.000000 0.250000 1.00
> 0.000000 0.000000 0.375000 1.00
> 0.000000 0.000000 0.500000 1.00
> 0.000000 0.000000 0.625000 1.00
> 0.000000 0.000000 0.750000 1.00
> 0.000000 0.000000 0.875000 1.00
> 0.000000 0.000000 1.000000 1.00
> ..............................
>
>2011/4/18 Eyvaz Isaev <eyvaz_isaev at yahoo.com>
>
>
>>From: yumin qian <yuminqian at gmail.com>
>>
>>
>>>what I mean is when I use the kvec_FS.x to generate the k-points and add the
>>>k-points to the the >input file for the nscf calculation
>>
>> >I run the pw.x the output give
>>
>>> fro/m tetrahedra : error # 1
>>
>>> cannot remap grid on k-point list
>>
>>
>>Please submit your input file.
>>
>>
>>>For example, to calculate electron-phonon coupling coefficient, for isolated
>>>systems, etc., etc.,
>>>
>>
>>
>>>There are so many case that you can't use tetrahedra method, or can you tell me
>>>for which case >that the tetrehedra method can be used safely?.
>>
>>For total DOS calculations.
>>
>>Bests,
>>Eyvaz.
>>
>>
>>
>>2011/4/18 Eyvaz Isaev <eyvaz_isaev at yahoo.com>
>>
>>Hi,
>>>
>>>
>>>
>>>
________________________________
From: yumin qian <yuminqian at gmail.com>
>>>
>>>1>I can not calculated projected density of state (PDOS) with projwfc.x .
>>>
>>>> from projwfc : error # 239
>>>> reading inputpp namelist
>>>
>>>Something is wrong in your inputpp file. Please check it carefully. In PDOS
>>>calculations tetrahedra is not implemented/allowed.
>>>
>>>
>>>2> When I use the kvecs_FS.x to generate the k-points for the nscf
>>>calculation, the output return :
>>>
>>>> from tetrahedra : error # 1
>>>> cannot remap grid on k-point list
>>>
>>>I can not understand this, because kvecs_FS is not related with any program, in
>>>particular, to tetrahedra, who complains.
>>>
>>>
>>>>I find that not all of the generated k-points are within the first Brillouin
>>>>zone, is there any one tell >me what is the problem?
>>>
>>>These k-vectors are distributed over the full BZ, not only in the first BZ.
>>>
>>>
>>>>another quesiton, I think that tetrahedra method can not be used in every case
>>>>in PWSCF, except >for the force calculation that tetrahedra method may cause
>>>>prolems, who can tell me, where we >can not use tetrahedra method
>>>
>>>For example, to calculate electron-phonon coupling coefficient, for isolated
>>>systems, etc., etc.,
>>>
>>>
>>>Bests,
>>>Eyvaz.
>>>
>>>-------------------------------------------------------------------
>>>Prof. Eyvaz Isaev,
>>>Department of Physics, Chemistry, and Biology (IFM), Linkoping University,
>>>Sweden
>>>
>>>Theoretical Physics Department, Moscow State Institute of Steel & Alloys,
>>>Russia,
>>>
>>>isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
>>>
>>>
>>>
>>>_______________________________________________
>>>Pw_forum mailing list
>>>Pw_forum at pwscf.org
>>>http://www.democritos.it/mailman/listinfo/pw_forum
>>>
>>>
>>
>>
>>--
>>
>>Best Regards
>>Sincerely Y. M. Qian (钱玉敏)
>>Laboratory of Condensed Matter Theory and Materials Computation
>>Institute of Physics(IOP), Chinese Academy of Sciences(CAS)
>>Tel: + 8610 8264 9827
>>E-Mail: yuminqian at gmail.com
>>P.O.Box 603 Beijing 100190
>>China
>>
>>_______________________________________________
>>Pw_forum mailing list
>>Pw_forum at pwscf.org
>>http://www.democritos.it/mailman/listinfo/pw_forum
>>
>>
>
>
>--
>
>Best Regards
>Sincerely Y. M. Qian (钱玉敏)
>Laboratory of Condensed Matter Theory and Materials Computation
>Institute of Physics(IOP), Chinese Academy of Sciences(CAS)
>Tel: + 8610 8264 9827
>E-Mail: yuminqian at gmail.com
>P.O.Box 603 Beijing 100190
>China
>
>_______________________________________________
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum
>
>
--
Best Regards
Sincerely Y. M. Qian (钱玉敏)
Laboratory of Condensed Matter Theory and Materials Computation
Institute of Physics(IOP), Chinese Academy of Sciences(CAS)
Tel: + 8610 8264 9827
E-Mail: yuminqian at gmail.com
P.O.Box 603 Beijing 100190
China
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