[Pw_forum] Prolems with tetrahedra method
yumin qian
yuminqian at gmail.com
Mon Apr 18 17:12:45 CEST 2011
Yes, I tried this, it seems goos well. This is very strange.
2011/4/18 Eyvaz Isaev <eyvaz_isaev at yahoo.com>
> > 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 <E-Mail%3Ayuminqian 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 <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
> 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
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