Re: [Wien] SCF Convergence with mBJ

2014-12-07 Thread Muhammad Sajjad 
Dear P. Bala
Thank you for your suggestions.
Dr. Muhammad Sajjad

On Sun, Dec 7, 2014 at 3:51 PM, Peter Blaha 
wrote:

> 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 > > 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
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>>
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> --
> -
> Peter Blaha
> Inst. Materials Chemistry, TU Vienna
> Getreidemarkt 9, A-1060 Vienna, Austria
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> Fax: +43-1-5880115698
> email: pbl...@theochem.tuwien.ac.at
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Re: [Wien] about EELS

2014-12-07 Thread Meng, Qingping 
Dear Kevin,
Thank you so much for your answer. Now I have another question. When I finished 
TELNES calculation, I need the data of broadening. Where can I find it? I only 
can find unbroadening data in case.elnes. Thank you.
Best,
Qingping

From: wien-boun...@zeus.theochem.tuwien.ac.at 
[mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Kevin Jorissen
Sent: Friday, December 05, 2014 6:17 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] about EELS

Hi Qingping,

looks like you have it mostly figured out already:

1/ These are all the same.
2/ That's correct.  You'll find an estimate of the onset energy itself in 
case.outputelnes (or in case.outputc), but you often have to shift them a bit 
to align with the experiment anyway.  Chemical shifts however are typically 
much more accurate than the absolute values of edge onsets.
3/ That's right.

Cheers,

Kevin


On Fri, Dec 5, 2014 at 4:49 AM, Meng, Qingping 
mailto:qm...@bnl.gov>> wrote:
Dear wien2k's users,
I have some questions about calculated EELS.
1) why the title of x-coordinate in some EElS figures use Energy-loss, and 
sometimes use Energy above Fermi, or Energy above threshold? Are they different?
2) 0 point of x-coordinate is the value of edge onset?
3) if I want to calculate L2 L3 peak, I need input n=2, l=1 in input file.
Thank you.
Best wishes,
Qingping

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[Wien] about cfp

2014-12-07 Thread leila mollabashi 
Dear wien2k's users,

I am interested in the cfp software by Pavel Novak. On the unsupported
software goodies said that this software calculates crystal field
parameters in rare-earth systems. I want to know can I use it for other
systems such as 5f or d electrons?

Thank you,
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Re: [Wien] about cfp

2014-12-07 Thread novakp 
Dear Leila,

this is one problem we are working on. 3d and 5f electrons are more
delocalized compared to 4f and this makes the first step - correlated
electrons in the core - more difficult. On the other hand their
selfinteraction is weaker and there are other ways how to get rid of it.

Pavel Novak
> Dear wien2k's users,
>
> I am interested in the cfp software by Pavel Novak. On the unsupported
> software goodies said that this software calculates crystal field
> parameters in rare-earth systems. I want to know can I use it for other
> systems such as 5f or d electrons?
>
> Thank you,
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