[Pw_forum] problems on LiF bandstructure

[evan]

Dear Giovanni and StefanoThank you for useful suggestions, and I realized the cause of the problem and fixed it.

Regards

Evan

University of South China 









At 2015-12-01 23:52:02, "Giovanni Cantele" <giovanni.cantele at spin.cnr.it> wrote:
>Maybe a look to your output files might be helpful. If you do so, you discover that, for example, there are eigenvalues like
>k =-1.0000 0.5000 0.0000 (  1856 PWs)   bands (ev):
>
>   -21.6634  -3.3025  -3.3025  -2.3663  16.2882  16.2882  18.5338  20.1608
>
>
>So, if the lowest band is around -21 eV and you fix the limit to -20, the DOS calculation will never catch that state. As a general rule, if you need the whole DOS
>and not the DOS in a given interval, just get rid of the Emin and Emax parameters in the dos.x input, and dos.x will make all the job for you!!!!!! Alternatively, it is always a good practice
>to look at all the output files, to understand what is going on.
>
>Giovanni
>
>
>
>
>> On 01 Dec 2015, at 16:35, evan <ewan26 at 126.com> wrote:
>> 
>> Hi, Paolo
>> 
>> I increased the energy range from -20 to 25 eV for integrating the DOS, but the result does not change, it is still 6 electrons below Fermi energy in my system.
>> 
>> For LDA calculation, with occupations = 'tetrahedra' defined in the nscf mode, the integerated  DOS is also 6 electrons. I do not know what is wrong in my calculations.
>> 
>> Regards.
>> 
>> Evan
>> 
>> 
>> 
>> 
>> 
>> 
>> 
>> At 2015-12-01 22:27:02, "Paolo Giannozzi" <p.giannozzi at gmail.com> wrote:
>> 
>> 
>> On Tue, Dec 1, 2015 at 2:43 PM, evan <ewan26 at 126.com> wrote: 
>> [...]  I calculated the dos of bulk LiF, but the results seem to be strange to me, as the integrated dos to Fermi energy (shifted to 0 eV, see attachments) is 6 electrons, actually there 8 electrons in the primitive unit cell of LiF. Can you tell me why?
>> 
>> 
>> because your energy window for DOS calculation does not include the low-lying s states of F?
>> 
>> Paolo
>> -- 
>> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222
>> 
>> 
>>  
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>
>-- 
>
>Giovanni Cantele, PhD
>CNR-SPIN
>c/o Dipartimento di Fisica
>Universita' di Napoli "Federico II"
>Complesso Universitario M. S. Angelo - Ed. 6
>Via Cintia, I-80126, Napoli, Italy
>e-mail: giovanni.cantele at spin.cnr.it
>Phone: +39 081 676910
>Skype contact: giocan74
>
>ResearcherID: http://www.researcherid.com/rid/A-1951-2009
>Web page: http://people.na.infn.it/~cantele
>
>
>
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