Re: [Wien] seek assistant for solving a problem in optical calculation for black phosphorus

2020-04-30 Thread Tran, Fabien 
?May it be due ?to the local field effects that are included in VAPS abd 
ABINIT, but not in WIEN2k?



From: Wien  on behalf of Hongwei Wang 

Sent: Thursday, April 30, 2020 10:38 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] seek assistant for solving a problem in optical calculation 
for black phosphorus

Hi,
   The exchange-correlation functional I used is PBE, the results calculated 
from Wien2k  is different those from other
DFT code such as VASP and Abinit. Is there a possible way to upload my results? 
 It is more convenient to understand
my problem.

Best regards

Hongwei




On Thu, Apr 30, 2020 at 3:33 AM Tran, Fabien 
mailto:fabien.t...@tuwien.ac.at>> wrote:

Hi,

First question: which exchange-correlation functional have you used?

?F. Tran



From: Wien 
mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>
 on behalf of Hongwei Wang mailto:wang9...@umn.edu>>
Sent: Thursday, April 30, 2020 10:28 AM
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] seek assistant for solving a problem in optical calculation for 
black phosphorus

Dear Wien2k developer,

   I am Hongwei Wang, a postdoctoral fellow of the Department of Electrical & 
Computer Engineering at University of Minnesota.
Recently, I have used the optical utility implemented in Wien2k package to 
calculate the dielectric function for the black phosphorus system.
The first prominent peak in the imaginary part of dielectric function along 
z-direction calculated by Wien2k is too weak in comparison
with the results obtained from VASP and Abinit DFT codes. I have tried to 
adjust the k-mesh, broadening gamma,  energy increment, and smearing method,
but this problem is still unsolved. I have tried to unload my computational 
structure file and relevant results, but the maillist system does not
allow me to do it. I look forward to your reply. Thanks for your help.

Best Regards

Hongwei
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Re: [Wien] seek assistant for solving a problem in optical calculation for black phosphorus

2020-04-30 Thread Peter Blaha 
Please compare first the DOS (and a band structure) between WIEN2k and 
VASP.  Are they the same ??


If they are the same, a possible explanation could be that in VASP one 
can add "local field effects" in the optics calculations. It might be 
that this makes the difference. Try to switch them off in VASP to see if 
you then can reproduce WIEN2k results.


In any case, I guess you need more than PBE (eg. mBJ) and eventually 
even BSE.


Am 30.04.2020 um 10:28 schrieb Hongwei Wang:

Dear Wien2k developer,

    I am Hongwei Wang, a postdoctoral fellow of the Department of 
Electrical & Computer Engineering at University of Minnesota.
Recently, I have used the optical utility implemented in Wien2k package 
to calculate the dielectric function for the black phosphorus system.
The first prominent peak in the imaginary part of dielectric function 
along z-direction calculated by Wien2k is too weak in comparison
with the results obtained from VASP and Abinit DFT codes. I have tried 
to adjust the k-mesh, broadening gamma,  energy increment, and smearing 
method,
but this problem is still unsolved. I have tried to unload my 
computational structure file and relevant results， but the maillist 
system does not

allow me to do it. I look forward to your reply. Thanks for your help.

Best Regards

Hongwei

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--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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Re: [Wien] seek assistant for solving a problem in optical calculation for black phosphorus

2020-04-30 Thread Hongwei Wang 
Hi，
   The exchange-correlation functional I used is PBE， the results
calculated from Wien2k  is different those from other
DFT code such as VASP and Abinit. Is there a possible way to upload my
results?  It is more convenient to understand
my problem.

Best regards

Hongwei




On Thu, Apr 30, 2020 at 3:33 AM Tran, Fabien 
wrote:

> Hi,
>
> First question: which exchange-correlation functional have you used?
>
> ​F. Tran
>
>
> --
> *From:* Wien  on behalf of
> Hongwei Wang 
> *Sent:* Thursday, April 30, 2020 10:28 AM
> *To:* wien@zeus.theochem.tuwien.ac.at
> *Subject:* [Wien] seek assistant for solving a problem in optical
> calculation for black phosphorus
>
> Dear Wien2k developer,
>
>I am Hongwei Wang, a postdoctoral fellow of the Department of
> Electrical & Computer Engineering at University of Minnesota.
> Recently, I have used the optical utility implemented in Wien2k package to
> calculate the dielectric function for the black phosphorus system.
> The first prominent peak in the imaginary part of dielectric function
> along z-direction calculated by Wien2k is too weak in comparison
> with the results obtained from VASP and Abinit DFT codes. I have tried to
> adjust the k-mesh, broadening gamma,  energy increment, and smearing method,
> but this problem is still unsolved. I have tried to unload my
> computational structure file and relevant results， but the maillist system
> does not
> allow me to do it. I look forward to your reply. Thanks for your help.
>
> Best Regards
>
> Hongwei
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
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Re: [Wien] seek assistant for solving a problem in optical calculation for black phosphorus

2020-04-30 Thread Tran, Fabien 
Hi,

First question: which exchange-correlation functional have you used?

?F. Tran



From: Wien  on behalf of Hongwei Wang 

Sent: Thursday, April 30, 2020 10:28 AM
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] seek assistant for solving a problem in optical calculation for 
black phosphorus

Dear Wien2k developer,

   I am Hongwei Wang, a postdoctoral fellow of the Department of Electrical & 
Computer Engineering at University of Minnesota.
Recently, I have used the optical utility implemented in Wien2k package to 
calculate the dielectric function for the black phosphorus system.
The first prominent peak in the imaginary part of dielectric function along 
z-direction calculated by Wien2k is too weak in comparison
with the results obtained from VASP and Abinit DFT codes. I have tried to 
adjust the k-mesh, broadening gamma,  energy increment, and smearing method,
but this problem is still unsolved. I have tried to unload my computational 
structure file and relevant results, but the maillist system does not
allow me to do it. I look forward to your reply. Thanks for your help.

Best Regards

Hongwei
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html