date:20141206

[Wien] Convergence problem

2014-12-06 Thread Qasim Mahmood

Dear F. Tran and P. Bala

I am using charge criteria (runsp_lapw -cc 0.1 -in1new 2 -i 200).
The Wien2k 11 version I am using. So please any idea? we are doing
calculations of transition metal doped aloys.

Thank you

















*Mr.Qasim Mahmood*
*Ph.D Schollar, PU,Lahore,Pakistan*
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Re: [Wien] Convergence problem

2014-12-06 Thread Peter Blaha


The convergence should be better with a newer wien2k version.

And: maybe -cc 0.1 is too ambitious ?
What can you get so far (grep :DIS case.scf)
and is your gap stable: grep :GAP case.scf ?

Am 06.12.2014 10:20, schrieb Qasim Mahmood:


Dear F. Tran and P. Bala

I am using charge criteria (runsp_lapw -cc 0.1 -in1new 2 -i 200).
The Wien2k 11 version I am using. So please any idea? we are doing
calculations of transition metal doped aloys.

Thank you






*/









Mr.Qasim Mahmood
/*
*/Ph.D Schollar, PU,Lahore,Pakistan/*


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Peter Blaha
Inst.Materials Chemistry
TU Vienna
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Austria
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[Wien] Optical properties with q (momentum transfer)

2014-12-06 Thread santana.victor86

Dears,





I'm Victor Mancir. Me and my group are developing studyings in determine 
optical properties of an material by its energy loss spectra in XPS technique. 
Now, we are applying this study to aluminium and we would like to compare our 
experimental results with theoretical calculations. A classical way is to use 
the imaginary part of the dielectric function reciprocal at q = 0 (optical 
absorption). But, in the case of XPS aluminium 2p spectra, we observe an 
enlargement due to the fact that there is a non-negligible momentum transfer 
(q>0). Please, we would like to know if there is a version of the Optic program 
of Wien2K that could take into account transition for q not equal to zero. 


With my best wishes, 


Victor Mancir___
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Re: [Wien] SCF Convergence with mBJ

2014-12-06 Thread Muhammad Sajjad

Dear F. Tran and P. Bala

The user Qaasim has some problem with his email and can not see your
emails. I am posting on his behalf.

The charge criteria is used (runsp_lapw -cc 0.1 -in1new 2 -i 200) with
Wirn2k 11 version.
 Analysis of parameter:

The grep :DIS case.scf generates

:DIS

in SCFNi50.scf (showing last 10 / 1 lines)

--- DIS ---
:DIS  :  CHARGE DISTANCE   ( 0.5610332 for atom1 spin 2)  0.2378662
:DIS  :  CHARGE DISTANCE   ( 0.5625705 for atom1 spin 2)  0.2377033
:DIS  :  CHARGE DISTANCE   ( 0.5596997 for atom1 spin 2)  0.2372355
:DIS  :  CHARGE DISTANCE   ( 0.5610506 for atom1 spin 2)  0.2370034
:DIS  :  CHARGE DISTANCE   ( 0.5580173 for atom1 spin 2)  0.2364869
:DIS  :  CHARGE DISTANCE   ( 0.5592747 for atom1 spin 2)  0.2362548
:DIS  :  CHARGE DISTANCE   ( 0.5563927 for atom1 spin 2)  0.2357996
:DIS  :  CHARGE DISTANCE   ( 0.5578176 for atom1 spin 2)  0.2356113
:DIS  :  CHARGE DISTANCE   ( 0.5550182 for atom1 spin 2)  0.2351496
:DIS  :  CHARGE DISTANCE   ( 0.5562844 for atom1 spin 2)  0.2349745


Please suggest the possible solution.


Kind Regards

Muhammad Sajjad


On Fri, Dec 5, 2014 at 5:10 PM, Peter Blaha 
wrote:

> Are you using wien2k_14.x ???
>
> Am 05.12.2014 18:20, schrieb Qasim Mahmood:
>
>>
>>
>> Dear User
>>
>> Could you please let me know what changes we can make to converge our
>> calculations with mBJ ( at50% doping). I have done almost all the steps
>> that i know, like to change mixing factor, switch to MSRI from PRATT
>> within 6 to 10 cycles, use dense k-mesh etc.
>> My system is a magnetic ternary alloy where the magnetic ion is Co.
>>
>> With many thanks and true regards
>>
>>
>>
>>
>>
>> */
>>
>>
>>
>>
>>
>>
>>
>>
>>
>> Mr.Qasim Mahmood
>> /*
>> */Ph.D Schollar, PU,Lahore,Pakistan/*
>>
>>
>> ___
>> 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
>>
>>
> --
> Peter Blaha
> Inst.Materials Chemistry
> TU Vienna
> Getreidemarkt 9
> A-1060 Vienna
> Austria
> +43-1-5880115671
>
> ___
> Wien mailing list
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> 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] SCF Convergence with mBJ

2014-12-06 Thread Peter Blaha


Looks as if he is still using PRATT with a small mixing.

As I said before, update to wien2k_14.2

Am 07.12.2014 06:43, schrieb Muhammad Sajjad:

Dear F. Tran and P. Bala

The user Qaasim has some problem with his email and can not see your emails. I 
am posting on his behalf.

The charge criteria is used (runsp_lapw -cc 0.1 -in1new 2 -i 200) with 
Wirn2k 11 version.
Analysis of parameter:

The grep :DIS case.scf generates

:DIS

in SCFNi50.scf (showing last 10 / 1 lines)

--- DIS ---
:DIS  :  CHARGE DISTANCE   ( 0.5610332 for atom1 spin 2)  0.2378662
:DIS  :  CHARGE DISTANCE   ( 0.5625705 for atom1 spin 2)  0.2377033
:DIS  :  CHARGE DISTANCE   ( 0.5596997 for atom1 spin 2)  0.2372355
:DIS  :  CHARGE DISTANCE   ( 0.5610506 for atom1 spin 2)  0.2370034
:DIS  :  CHARGE DISTANCE   ( 0.5580173 for atom1 spin 2)  0.2364869
:DIS  :  CHARGE DISTANCE   ( 0.5592747 for atom1 spin 2)  0.2362548
:DIS  :  CHARGE DISTANCE   ( 0.5563927 for atom1 spin 2)  0.2357996
:DIS  :  CHARGE DISTANCE   ( 0.5578176 for atom1 spin 2)  0.2356113
:DIS  :  CHARGE DISTANCE   ( 0.5550182 for atom1 spin 2)  0.2351496
:DIS  :  CHARGE DISTANCE   ( 0.5562844 for atom1 spin 2)  0.2349745


Please suggest the possible solution.


Kind Regards

Muhammad Sajjad


On Fri, Dec 5, 2014 at 5:10 PM, Peter Blaha mailto:pbl...@theochem.tuwien.ac.at>> wrote:

Are you using wien2k_14.x ???

Am 05.12.2014 18:20, schrieb Qasim Mahmood:



Dear User

Could you please let me know what changes we can make to converge our
calculations with mBJ ( at50% doping). I have done almost all the steps
that i know, like to change mixing factor, switch to MSRI from PRATT
within 6 to 10 cycles, use dense k-mesh etc.
My system is a magnetic ternary alloy where the magnetic ion is Co.

With many thanks and true regards





*/









Mr.Qasim Mahmood
/*
*/Ph.D Schollar, PU,Lahore,Pakistan/*


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--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671 

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--
-
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Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pbl...@theochem.tuwien.ac.at
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[Wien] Convergence problem

Re: [Wien] Convergence problem

[Wien] Optical properties with q (momentum transfer)

Re: [Wien] SCF Convergence with mBJ

Re: [Wien] SCF Convergence with mBJ

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