[Pw_forum] dos of the carbon nanotube

[Eyvaz Isaev]

Hi, 

For the DOS calculations please have a look at
/examples/example08/run_example in your Espresso
(PWSCF) source directory. Besides you use a slightly
older version. There is no such a kind of message in
v.2.1.2.

According to  a namelist for dos.x you should specify
degauss1, but not degauss (thet is why you got error
reading inputpp). In any case degauss or degauss1
should not equal 0.d0. 

So, you can do a nscf-calculation using the
occupation='tetrahedra' option after scf step and 
then you do not need any degauss1.

Hope it helps.

Bests,
Eyvaz.

- --------
> the input file for dos.x as follows:
> --------------------------------------------------
>  &inputpp
>     outdir='/biology/wien2k/pwwork/Ctube/old/'
>     prefix='Ctube-nscf'
>     fildos='Ctube-nscf.dos'
>     Emin=5.0, Emax=25.0,DeltaE=0.1
>  /
> --------------------------------------------
> the error comes out as follows:
> ----------------------------------
> 
>      Program POST-PROC v.2.0.4  starts ...
>      Today is 22Mar2005 at 15:11:53 
> 
>      nbndx  =    80  nbnd   =    40  natomwfc =   
> 80  npwx   =    8246
>      nelec  =   80.00 nkb   =   160  ngl    =   
> 3643
>   
> 
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from dos : error #         1
>      I need a gaussian broadening!
> 
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      stopping ...
 
>
----------------------------------------------------------------------------
> 
> but when I change the input file as follows:
>
--------------------------------------------------------
>  &inputpp
>     outdir='/biology/wien2k/pwwork/Ctube/old/'
>     prefix='Ctube-nscf'
>     fildos='Ctube-nscf.dos'
>     Emin=5.0, Emax=25.0,DeltaE=0.1,degauss=0.D0
>  /
> ------------------------------------------------
> the error message is as follows:
> ----------------------------------------------
>     Program POST-PROC v.2.0.4  starts ...
>      Today is 22Mar2005 at 15:15:22 
>   
> 
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from dos : error #       146
>      reading inputpp namelist
> 
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      stopping ...
>
-----------------------------------------------------------
> who could help me to solve the problem?
> 
> 
> Best Regards!
>                         S. R. Sun
> ---------------------------------------------
> Beijing Synchrotron Radiation Facility
> Institute of High Energy Physics
> Chinese Academy of Sciences
> P. O. Box 918, 100049 Beijing
> P. R. China
> Tel: 0086+10 88236710
> email:sunsr at ihep.ac.cn
> 
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> 


		
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