[Pw_forum] Prolems with tetrahedra method
yumin qian
yuminqian at gmail.com
Mon Apr 18 16:15:24 CEST 2011
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 <E-Mail%3Ayuminqian at gmail.com>
>> P.O.Box 603 Beijing 100190
>> China
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
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>>
>>
>
>
> --
> 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 <E-Mail%3Ayuminqian at gmail.com>
> P.O.Box 603 Beijing 100190
> China
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
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>
>
--
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 <E-Mail%3Ayuminqian at gmail.com>
P.O.Box 603 Beijing 100190
China
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