Re: [Wien] Error in generating case.in1_nmr file

2019-04-28 Thread Peter Blaha 

Your case.in1 file is not correct.

The error occurs when it tries to read EF in the second line of case.in1 
in columns 11-26.


Make sure that in this range a valid EF is given, but not some text.


Am 28.04.2019 um 01:10 schrieb nader:

Dear Prof. Blaha,

I am able to do the scf and DOS and band-structure 
calculations correctly butmy NMR calculations using "x_nmr_lapw -mode in1"


kept giving me the following error :



" EXECUTING: /home/nader/Downloads/Wien2k/nmr -case test2 -mode in1 -nodes 
8 -green -ovlpmax 0.4

forrtl: severe (59): list-directed I/O syntax error, unit -5, file Internal 
List-Directed Read
Image  PC    Routine    Line    Source
nmr    004AF513  Unknown   Unknown  Unknown
nmr    004D9B6A  Unknown   Unknown  Unknown
nmr    004D80EB  Unknown   Unknown  Unknown
nmr    00466B74  make_in1_  37  make_in1.f
nmr    00410573  MAIN__ 19  nmr.f
nmr    0040326E  Unknown   Unknown  Unknown
libc-2.23.so   14A189266830  __libc_start_main Unknown  Unknown
nmr    00403169  Unknown   Unknown  Unknown

stop error"


I am facing this error even for simple "TiC" example detailed in the user 
guide. I searched through the website, I might have missed it, but I couldn't find any 
solution to this problem.
I appreciate if you can help me any hint to resolve this problem.


Thank you,
Nader Ghassemi,
Physics and Astronomy Department,
Texas A University.


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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW: 
http://www.imc.tuwien.ac.at/tc_blaha- 


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Re: [Wien] Need help to generate unit cell for semiconductor heterostructure

2019-04-28 Thread Laurence Marks 
To generate such a superstructure you need to work out (aided by
experiment) the relevant epitaxial relationship between the two, then
create the appropriate nxm 2D semicoherent interface and extend in the
third direction to a periodic structure.

This is a complex problem in bicrystallography. If you do not understand
the terms above, enter "semi coherent interfaces" into Google and start
reading!

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Sun, Apr 28, 2019, 17:23 delamora  wrote:

> I suppose that you have TiO2 rutile, and ZnO rocksalt, so what do you mean
> by one layer?
> Also, they have very different unit cell parameters TiO2; 4.57, 4.57,
> 2.93, ZnO; 3.81, so how can you put them one on top of the other?
>
> --
> Let me rewrite the question. We want to make a heterostructure of
> TiO2/ZnO, just two layers for now. Your response is highly appreciated.
>
> Kind regards
>
>
> *Lawal *
>
>
> On Sunday, April 28, 2019, 7:01:09 AM GMT+8, delamora 
> wrote:
>
>
>
> Dear Developers and Users,
>
> I need your help to generate unit cell of a semiconductor structure of two
> layers of different materials. Any hint is highly appreciated.
> 
> Your question is not clear... There are many possibilities
> Do you want to put two layers? What materials do you want to put? Maybe
> you put two semiconductors, but together they are not semiconductors
>
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> 
>
>
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Re: [Wien] Need help to generate unit cell for semiconductor heterostructure

2019-04-28 Thread delamora 
I suppose that you have TiO2 rutile, and ZnO rocksalt, so what do you mean by 
one layer?
Also, they have very different unit cell parameters TiO2; 4.57, 4.57, 2.93, 
ZnO; 3.81, so how can you put them one on top of the other?


Let me rewrite the question. We want to make a heterostructure of TiO2/ZnO, 
just two layers for now. Your response is highly appreciated.

Kind regards

Lawal


On Sunday, April 28, 2019, 7:01:09 AM GMT+8, delamora  wrote:



Dear Developers and Users,

I need your help to generate unit cell of a semiconductor structure of two 
layers of different materials. Any hint is highly appreciated.

Your question is not clear... There are many possibilities
Do you want to put two layers? What materials do you want to put? Maybe you put 
two semiconductors, but together they are not semiconductors

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Re: [Wien] Need help to generate unit cell for semiconductor heterostructure

2019-04-28 Thread Lawal Mohammed 
Thanks a lot Prof. Delamora for your reply.
Let me rewrite the question. We want to make a heterostructure of TiO2/ZnO, 
just two layers for now. Your response is highly appreciated.
Kind regards
Lawal 

 

On Sunday, April 28, 2019, 7:01:09 AM GMT+8, delamora  
wrote:  
 
 #yiv7308072348 P {margin-top:0;margin-bottom:0;} Dear Developers and Users,
I need your help to generate unit cell of a semiconductor structure of two 
layers of different materials. Any hint is highly 
appreciated.Your question is not clear... 
There are many possibilitiesDo you want to put two layers? What materials do 
you want to put? Maybe you put two semiconductors, but together they are not 
semiconductors
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