Re: [Wien] Problem in Gap value??(semiconductor not mettalic)

2015-09-27 Thread Fecher, Gerhard 
Does the structure have inversion symmetry or is it a complex calculation ?

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: wien-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Martin Kroeker 
[mar...@ruby.chemie.uni-freiburg.de]
Gesendet: Sonntag, 27. September 2015 12:48
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] Problem in Gap value??(semiconductor not mettalic)

@Gerhard: I must say I have seen much worse here on this mailing list, and I
suspect Sunday may be a perfectly regular workday for her.

That said, there is something strange with this calculation, as people
more knowledgeable than me already noted. Did you change something
fundamental between calculations, or might two different jobs have
run in the same work directory ? It might help to see your case.in1
and/or case.struct as well.
--
Dr. Martin Kroekermar...@ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg

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Re: [Wien] How to reduce the number of energy bands being calculated

2015-09-27 Thread Peter Blaha 

Of course.

It finds EF by summing all states until the number of electrons NE 
(case.in2) are filled.
If you cut away the low lying Cu 3p states, you need to reduce NE by 
6*(number_of Cu-atoms).


Am 27.09.2015 05:17, schrieb lung Fermin:

Dear Wien community,

I want to render the Fermi surface of a system with a few hundreds of
atoms. Are there any ways to force the calculation just to find the
bands near the Fermi level?
I have done some tests using Copper. I increased Emin in case.in1 from
default (-9.0) to  -2.0, there was an error in finding the Fermi energy.

This was the default case.in1 file:
WFFIL  EF=.478187426925   (WFFIL, WFPRI, ENFIL, SUPWF)
   7.00   104 (R-MT*K-MAX; MAX L IN WF, V-NMT
   0.304  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
  10.30  0.000 CONT 1
  1   -5.36  0.001 STOP 1
  20.30  0.005 CONT 1
  00.30  0.000 CONT 1
K-VECTORS FROM UNIT:4 -9.0  0.519   emin / de (emax=Ef+de) /
nband

Best,
Fermin


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--
Peter Blaha
Inst.Materialchemie, TU Wien
Getreidemarkt 9
A-1060 Vienna
Austria
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Re: [Wien] Requestion: Problem in Gap value??(semiconductor not mettalic)

2015-09-27 Thread ahmad gharleghi 
Is that possible to say just a ratio of the calculation done?

is this calculations performed in k-point parallel mode?

Are the number of used cores are 6?

On Sun, Sep 27, 2015 at 11:15 PM, Laurence Marks 
wrote:

> Maybe. We can only make suggestions for you to test.
>
> On Sun, Sep 27, 2015 at 9:00 AM, Marzieh Gh 
> wrote:
>
>> Dear Laurence Marks
>> 
>>
>>
>>
>> 
>>
>> I did not clearly understand the cause of the problem. If put 4 spaces
>> before the 496 in case.in2, would solve my problem  ?
>>
>>
>> --
>> Marzieh Ghoohestani
>> PhD Student of Computational Nano Physics
>> Nano Research Center, Department of Physics
>> University of Technology, Isfahan, Iran
>>
>>
>
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu
> Corrosion in 4D: MURI4D.numis.northwestern.edu
> Co-Editor, Acta Cryst A
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought"
> Albert Szent-Gyorgi
>
> ___
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>
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Re: [Wien] Requestion: Problem in Gap value??(semiconductor not mettalic)

2015-09-27 Thread Laurence Marks 
Maybe. We can only make suggestions for you to test.

On Sun, Sep 27, 2015 at 9:00 AM, Marzieh Gh 
wrote:

> Dear Laurence Marks
> 
>
>
>
> 
>
> I did not clearly understand the cause of the problem. If put 4 spaces
> before the 496 in case.in2, would solve my problem  ?
>
>
> --
> Marzieh Ghoohestani
> PhD Student of Computational Nano Physics
> Nano Research Center, Department of Physics
> University of Technology, Isfahan, Iran
>
>


-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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[Wien] Requestion: Problem in Gap value??(semiconductor not mettalic)

2015-09-27 Thread Marzieh Gh 
Dear Laurence Marks





I did not clearly understand the cause of the problem. If put 4 spaces
before the 496 in case.in2, would solve my problem  ?


-- 
Marzieh Ghoohestani
PhD Student of Computational Nano Physics
Nano Research Center, Department of Physics
University of Technology, Isfahan, Iran
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[Wien] Requstion: Problem in Gap value??(semiconductor not mettalic)

2015-09-27 Thread Marzieh Gh 
Dear Prof. Tran



The file size of case.scf is exceeded(3.45 MB). Could not be sent.



-- 
Marzieh Ghoohestani
PhD Student of Computational Nano Physics
Nano Research Center, Department of Physics
University of Technology, Isfahan, Iran
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Re: [Wien] Requestion:Problem in Gap value??(semiconductor not mettalic)

2015-09-27 Thread Laurence Marks 
Make it 4 spaces.

Also, check your case.inhf

The source of your problem is "obvious". Instead of having 496 electrons
filling 248 up/dn states you have 96 filling 48 up/dn.

All we can do is guess what you have done wrong.

---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
On Sep 27, 2015 08:17, "Marzieh Gh"  wrote:

> Dear Laurence Marks
> 
>
> There are two spaces before the 496 in case.in2
>
>
>
> --
> Marzieh Ghoohestani
> PhD Student of Computational Nano Physics
> Nano Research Center, Department of Physics
> University of Technology, Isfahan, Iran
>
>
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[Wien] Requestion:Problem in Gap value??(semiconductor not mettalic)

2015-09-27 Thread Marzieh Gh 
Dear Laurence Marks


There are two spaces before the 496 in case.in2



-- 
Marzieh Ghoohestani
PhD Student of Computational Nano Physics
Nano Research Center, Department of Physics
University of Technology, Isfahan, Iran
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Re: [Wien] Problem in Gap value??(semiconductor not mettalic)

2015-09-27 Thread Laurence Marks 
Add two spaces before the 496 and run again.

---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
On Sep 27, 2015 05:16, "Marzieh Gh"  wrote:

> Dear Prof.Blaha & Tran & Laurence Marks
> 
>
>
>
> I'm calculating electronic band structure of KTiOPO4 & isostructural
>
> crystals by using YSPBE0(with α opt. KTP crystals are semiconductors, But
>
> my calculations show metallic.
>
> According to these calculations the bottom of the conduction band crosses
>
> the fermi level,The gap is located in Valance band.
>
>
>
> You said to check case.in2. I  check the second  line of my case.in2:
>
>
>
>   -15.50  496.00   0.50 0.05  1   EMIN, NE, ESEPERMIN, ESEPER0, iqtlsave
>
>
>
> There  is a space before the second  number .
>
>   A part of case.scf sent.
>
>
>
> Why my calculations show metallic???
>
>  please help me
>
> Regards
>
>
> --
> Marzieh Ghoohestani
> PhD Student of Computational Nano Physics
> Nano Research Center, Department of Physics
> University of Technology, Isfahan, Iran
>
>
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[Wien] Problem in Gap value??(semiconductor not mettalic)

2015-09-27 Thread Martin Kroeker 
@Gerhard: I must say I have seen much worse here on this mailing list, and I
suspect Sunday may be a perfectly regular workday for her.

That said, there is something strange with this calculation, as people
more knowledgeable than me already noted. Did you change something
fundamental between calculations, or might two different jobs have
run in the same work directory ? It might help to see your case.in1
and/or case.struct as well.
-- 
Dr. Martin Kroekermar...@ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg

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Re: [Wien] Problem in Gap value??(semiconductor not mettalic)

2015-09-27 Thread Fecher, Gerhard 
Boy you are boring, 
No one knows what you did in particular, so how can anyone answer ?
and not everyone likes to work for you at Sunday

Do what Laurence suggested:   Why do you have in the first cycle of your 
attached file 496 electrons and later only 96 ? Did you check that ? 


Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: wien-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Marzieh Gh 
[mghoohestan...@gmail.com]
Gesendet: Sonntag, 27. September 2015 12:15
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] Problem in Gap value??(semiconductor not mettalic)

Dear Prof.Blaha & Tran & Laurence 
Marks

I'm calculating electronic band structure of KTiOPO4 & isostructural
crystals by using YSPBE0(with α opt. KTP crystals are semiconductors, But
my calculations show metallic.
According to these calculations the bottom of the conduction band crosses
the fermi level,The gap is located in Valance band.


You said to check case.in2. I  check the second  line of my case.in2:



  -15.50  496.00   0.50 0.05  1   EMIN, NE, ESEPERMIN, ESEPER0, iqtlsave



There  is a space before the second  number .


 A part of case.scf sent.

Why my calculations show metallic???
 please help me
Regards
[https://ssl.gstatic.com/ui/v1/icons/mail/images/cleardot.gif]


--
Marzieh Ghoohestani
PhD Student of Computational Nano Physics
Nano Research Center, Department of Physics
University of Technology, Isfahan, Iran

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Re: [Wien] Problem in Gap value??(semiconductor not mettalic)

2015-09-27 Thread tran 

This would be better that you send the whole file case.scf, not only
a part of it. This would help us to understand the problem.

F. Tran

On Sun, 27 Sep 2015, Marzieh Gh wrote:



Dear Prof.Blaha & Tran & Laurence Marks

 

I'm calculating electronic band structure of KTiOPO4 & isostructural

crystals by using YSPBE0(with α opt. KTP crystals are semiconductors, But

my calculations show metallic.

According to these calculations the bottom of the conduction band crosses

the fermi level,The gap is located in Valance band.

 

You said to check case.in2. I  check the second  line of my case.in2: 


 

  -15.50  496.00   0.50 0.05  1   EMIN, NE, ESEPERMIN, ESEPER0, iqtlsave

 

There  is a space before the second  number .



 A part of case.scf sent.

 

Why my calculations show metallic???

 please help me

Regards

[cleardot.gif]


--
Marzieh Ghoohestani
PhD Student of Computational Nano Physics
Nano Research Center, Department of Physics
University of Technology, Isfahan, Iran


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[Wien] Problem in Gap value??(semiconductor not mettalic)

2015-09-27 Thread Marzieh Gh 
Dear Prof.Blaha & Tran & Laurence Marks




I'm calculating electronic band structure of KTiOPO4 & isostructural

crystals by using YSPBE0(with α opt. KTP crystals are semiconductors, But

my calculations show metallic.

According to these calculations the bottom of the conduction band crosses

the fermi level,The gap is located in Valance band.



You said to check case.in2. I  check the second  line of my case.in2:



  -15.50  496.00   0.50 0.05  1   EMIN, NE, ESEPERMIN, ESEPER0, iqtlsave



There  is a space before the second  number .

  A part of case.scf sent.



Why my calculations show metallic???

 please help me

Regards


-- 
Marzieh Ghoohestani
PhD Student of Computational Nano Physics
Nano Research Center, Department of Physics
University of Technology, Isfahan, Iran


scf..docx
Description: MS-Word 2007 document
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