[Pw_forum] a literature of the linear response theory

[wangwei]

Dear, 
In Quantum ESPRESSO (QE) project, the codes of PHonon are based on linear 
response theory. Who can give me a literature of the linear response theory for 
reference?
Thanks very much!




Best regards
W.Wang
Huaibei normal university

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Re: [Pw_forum] Band Despression

[Santosh Chiniwar]

May I accept any reply please

thanks and kind regards
iquantware

On 31-Aug-2016 10:12 pm, "Santosh Chiniwar"  wrote:

> Dear Pw_forum,
>  I am trying to simulate silicon from tutorial. But I couldn't  line
> plot get on Bands.ps. But instead I got point spread.
>
> [image: Inline images 1]
> Bands.incode is following
> 
> prefix  = 'Si_exc2'
>  outdir='./'
> filband = 'siliconbands.dat'
> /
>
>
> and
> plotbands.in  code is following
>
> bands.dat
> -6.00 10.00
> bands.xmgr
> bands.ps
> 6.337
> 1.00 6.337
>
> Any help or suggestion is appreciated.
>
> I am looking for band structure plot as following.
> [image: Inline images 2]
>
> I have used macbook and used preview to open bands.ps in Mac OsX.
>
> Thank you
>
>
>
>
>
>
>
>
>
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Re: [Pw_forum] ZGEMM or MATMUL for MPI environment

[Filippo SPIGA]

On Aug 31, 2016, at 9:33 PM, Ilya Ryabinkin  wrote:
> So, the bottom line: ZGEMM and MATMUL should give the same, right?

assuming you get all paramaters right, yes. 

However, as best practice, use always ZGEMM instead of MATMUL.

--
Filippo SPIGA ~ Quantum ESPRESSO Foundation ~ http://www.quantum-espresso.org

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[Pw_forum] Potential alignment in charged defect supercell

[毛飞]

Dear all,
 
I am studying the charged defects in semiconductor with the help of Q.E. codes. 
It is known that, when study the formation energy of the charged defects with 
supercell method, the finite-size effects should be carefully considered.
 
When I calculate the total energy of the charged defect cell (for example, 
tot_charge=1) in the periodic boundary condition calculations, a compensating 
jellium background is inserted to remove energy divergences. By setting 
assume_isolated= makov-payne which corrects the image charge interactions, as 
said in the variable instructions, an estimate of the vacuum level is then 
calculated so that eigenvalues can be properly aligned. Can I think the 
makov-payne method only partially align the electrostatic potential of the 
charged cell? After I have defined the two variables in the input file, do I 
need continue to align the electrostatic potential far from the defect with 
that of the corresponding bulk cell (defect free) after the calculation, in 
order to exclude the interaction between the background density and the real, 
phycial charges in the supercell.
 
A question more technically, how to obtain the the atomic-site (local) 
electrostatic potential as a function of the distance in the supercell with 
Q.E. codes.
 
Any suggestions or comments are appreciated.
Evan
USC, China





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[Pw_forum] How to set the parameters to generater the fake H?

[Q.J.Wang]

Dear all,
I want to saturate dangling bonds with fake H with Zval=1.4, so I generated the 
H pseudopotential with ld1.x, however, I don't know the input file is right or 
not, the input file is as bellowing:




 title='H', zed=1.4, rel=0, config='1s1 2p-2', iswitch=3, dft='PBE' / 
 lpaw=.false., pseudotype=3, file_pseudopw='H.pbe-rrkjus_1.4.UPF', 
author='Wang', lloc=1, which_augfun='PSQ', rmatch_augfun_nc=.true., tm=.true. / 
3 1S 1 0 1.40 0.00 0.80 1.00 0.0 1S 1 0 0.00 0.05 0.80 1.00 0.0 2P 2 1 -1.00 
0.05 0.75 0.75 0.0


Thanks in advance,




--

Best regards
 
Q.J.Wang
 
XiangTan University___
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