[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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