[Pw_forum] In consistence between plotnum = 7/10 (PP.x)

[Gabriele Sclauzero]

Even if you specified the correct kpoint index, you would not get the same result from 
plotnum=7 and plotnum=10 (unless you're using the gamma point as the only kpoint). The 
first kind of plot gives the charge density of the KS eigenstate corresponding to the 
kpoint and band you specify on input, while the second sums up the charge of all KS 
eigenstates for which the corresponding eigenvalue lies in the energy window [emin,emax].

GS

Zhiping Xu wrote:
> Sorry, that a typo in the previous email
> it should be kpoint = 1 (Gamma point)
> thank you Gabriele
> On Tue, 2008-12-16 at 12:14 +0100, Gabriele Sclauzero wrote:
>> Dear Zhiping
>> Zhiping Xu wrote:
>>> Hi all:
>>>   I performed projected DOS calculation for the valence and conduction bands
>>> using two different approaches:
>>> (1) plotnum = 7, kpoint = 0 (Gamma point), kband around nelectrons/2
>> If the gamma point is the first k-point in the list (check pw.x output) you should specify 
>> kpoint = 1, NOT kpoint = 0. In principle you should get an error message if you actually 
>> used the an invalid kpoint index.
>>
>> from PP/local_dos.f90:
>>
>>    if ( (iflag == 0) .and. ( kpoint < 1 .or. kpoint > nks ) ) &
>>         call errore ('local_dos', 'wrong kpoint specified', 1)
>>
>> Regards
>>
>> Gabriele
>>
>>
>>> (2) plotnum = 10, by setting Emin and Emax contaning most part of the band
>>>
>>>   The second method gives reasonable results, while the first one is shifted by
>>> 1 band. Any idea on this? Thanks.
>>> Best,
>>> Zhiping
>>>
>>>
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://www.democritos.it/mailman/listinfo/pw_forum
>>>
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 

-- 

La legge n. 133 uccide l'Università e la Ricerca italiana!

Save Italian Brains! (http://saveitalianbrains.wordpress.com/)

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