[Pw_forum] Help me with the Band Structure Calculation

[Gabriele Sclauzero]

Dear Hai-Ping,

lan haiping wrote:
> Hi , Gabriele,
> Thanks for this emphasis.
> I do wonder about any tricks to treat  DOS or
> other nscf calculations with explicit kpoints set.

What kind of tricks are you thinking of? I don't use any 'trick', but maybe there are.
I usually do DOS/PDOS calculations starting from nscf k-point sets generated automatically 
(with or without offset, this should affect more or less convergency depending on the 
system, I think), so that weights are computed automatically and the hamiltonian is 
diagonlized only for points in the IBZ. In this way you can easily check convergence of 
the quantity you're interested in by simply increasing the grid size.

> In fact , my previous works of nscf calculations on  DOS ,charge density 
> and electrostaic potential et al  were adopted  MP grids.

What are MP grids? Do you mean Monkhorst Pack grids?
Maybe a more efficient way to converge faster DOS is to adopt the tetrahedra method, but 
I've never practiced with it (I don't know if it has been implemented for all cases, such 
as noncolinear, spin orbit, ...)

GS


> 
> Regards,
> 
> On Mon, Feb 23, 2009 at 5:16 PM, Gabriele Sclauzero <sclauzer at sissa.it 
> <mailto:sclauzer at sissa.it>> wrote:
> 
> 
>     lan haiping wrote:
>      > Hi,  the weights of kpoints can be set to any value as decribed
>     in the Doc.
> 
>     You're right, but for this type of calculation only. Please be
>     careful that's not the case
>     in nscf calculations that will be used for DOS like calculations,
>     for instance (maybe
>     that's obvious, but I just wanted to point it out).
> 
>     Regards,
> 
>     GS
> 
>      >
>      > On Mon, Feb 23, 2009 at 3:21 PM, yccheng.nju
>     <yccheng.nju at gmail.com <mailto:yccheng.nju at gmail.com>
>      > <mailto:yccheng.nju at gmail.com <mailto:yccheng.nju at gmail.com>>> wrote:
>      >
>      >     You should set all number to "1" in the fourth column in kpoints.
>      >     You have 311 K points, why you just give 5 in the input file. The
>      >     error message have told you what your problem is !
>      >
>      >
>     --
> 
> 
>     o ------------------------------------------------ o
>     | Gabriele Sclauzero, PhD Student                  |
>     | c/o:   SISSA & CNR-INFM Democritos,              |
>     |        via Beirut 2-4, 34014 Trieste (Italy)     |
>     | email: sclauzer at sissa.it <mailto:sclauzer at sissa.it>              
>               |
>     | phone: +39 040 3787 511                          |
>     | skype: gurlonotturno                             |
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> 
> -- 
> Hai-Ping Lan
> Department of Electronics ,
> Peking University , Bejing, 100871
> lanhaiping at gmail.com <mailto:lanhaiping at gmail.com>, hplan at pku.edu.cn 
> <mailto:hplan at pku.edu.cn>
> 
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o ------------------------------------------------ o
| Gabriele Sclauzero, PhD Student                  |
| c/o:   SISSA & CNR-INFM Democritos,              |
|        via Beirut 2-4, 34014 Trieste (Italy)     |
| email: sclauzer at sissa.it                         |
| phone: +39 040 3787 511                          |
| skype: gurlonotturno                             |
o ------------------------------------------------ o