Re: [Wien] How to set the occupation number in Wien2k?

2015-08-02 Thread Peter Blaha 

You showed the :qtl line for spin-dn, with a 4f occupation of 0.1000.
There is another line above, which gives spin-up.

Could it be that you get a non-magnetic solution without field ?

Is the dmat from a plain GGA or a GGA+U calculation ?

The application of a magnetic field for 4f systems can be quite delicate.
The field should act properly on the spin, which basically shifts 
spin-up/dn potentials apart. There is, however, also an orbital 
interaction, which can be included in orb only VERY approximately 
(onsite central field only, Gauge dependent, ...) and I have no idea how 
good such an approximation is.
I usually use the magnetic field only together with l=0, thus 
effectively no orbital interaction, but only the spin-up/dn shifts.




Am 02.08.2015 um 08:47 schrieb Bin Shao:

Dear Prof. Plaha,

Thank you for your reply.

The RMT of atom13 is 2.33 and the QTL013 in scf file is as following

:QTL013: 0.9972 2.7662 0.1691 0.1000 0.9214 0.9214 0.9228 0.0309 0.0324
0.0324 0.0372 0.0372
 Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low
E-f-low

the scfdmup file has been deleted.

When I applied the external magnetic field H = 15 T, the occupation
number in the dmatup file is almost 7. While that of H =4 T is the same
as that without magnetic field, where the occupation number is almost 3.5.

Best,

Bin

On Sun, Aug 2, 2015 at 1:52 PM, Peter Blaha
mailto:pbl...@theochem.tuwien.ac.at>> wrote:

What is your 4f occupation in the corresponding
:QTL013 line in the scf file? Do you find there nearly 7 electrons ?
Also in the scfdmup file you should find a total 4f occupation and
the dmat in a more "readable" form.
These quantities and the trace of the dmats must agree.

Is your RMT unphysically small ?? I'd expect Gd-RMTs of 2.2-2.5 bohr

Am 31.07.2015 um 10:20 schrieb Bin Shao:

Dear Gavin Abo,

Thank you for your reply. The previous post is very helpful.

But I am confused about the occupation number in my dmat files.
According to previous post, for atom 13 (Gd^3+ f7) the occupation
numbers of m = 3 2 1 0 -1 -2 -3 orbital in majority spin are
5.76270339E-01, 5.76633315E-01, 5.77158509E-01,  5.75297567E-01,
5.77143274E-01, 5.76633315E-01 and 5.76270339E-01, respectively,
which
are not 1. And I checked the dmatdn files in which the occupation
numbers are almost zero. Why the occupation numbers in majority
spin are
not equal to 1?

Best,

Bin

On Fri, Jul 31, 2015 at 2:13 PM, Bin Shao mailto:binshao1...@gmail.com>
>>
wrote:

 Dear Gavin Abo,

 Thank you so much!

 Best,

 Bin

 On Fri, Jul 31, 2015 at 12:12 PM, Gavin Abo
mailto:gs...@crimson.ua.edu>
 >> wrote:

 See below.

 I don't know the format of the dmat file, would you
please
 explain it? following is the context of a dmatup
file. Thank
 you in advance!


 The numbers on the following two lines are followed by
their
 corresponding labels of what they should be.

13 atom density matrix
 3  0.00  0.00  0.00 L, Lx,Ly,Lz in
global
 orthogonal system


 Refer to the previous post in the mailing list by Dr.
Cottenier
 [

http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02116.html
 ]. The numbers below should be for the (2*L+1)x(2*L+1)
density
 matrix of complex numbers, which is a 7x7 matrix as L=3
above.

   5.76270339E-01  0.E+00   -8.66790974E-08
3.29043727E-08
  -2.24161752E-07  1.72347313E-075.58531331E-05
2.30086491E-04
  -5.37530708E-07 -7.01312031E-071.98862942E-09
-8.58493382E-09
   5.78151009E-04 -3.74224657E-04
  -8.66790974E-08 -3.29043727E-085.76633315E-01
0.E+00
   5.57130017E-08 -4.36780408E-08   -1.21969818E-07
1.46047202E-07
   5.90667580E-05 -9.47502784E-05   -4.68993581E-07
-5.95444548E-07
  -1.98862942E-09  8.58493382E-09
  -2.24161752E-07 -1.72347313E-075.57130017E-08
4.36780408E-08
   5.77158509E-01  0.E+00   -6.12646581E-10
-1.11388230E-09
  -1.47774878E-07  9.52462899E-07   -5.90667580E-05
9.47502784E-05
  -5.37530708E-07 -7.01312031

[Wien] Hi. I have some questions about tasks. (main purpose)

2015-08-02 Thread Youngbeom Cho 

Hi. I'm a college student interested in WIEN2k.
My WIEN2k's version is 14.2.
I've used this simulation for a month.
I have majored in electronic engineering. but sadly i am not good at 
solid state physics. To make matters worse, i'm not good at English too.

so, i really need your kind helps. there are some questions.

1) what is the main purpose(the targets) of this simulations??
what kinds of parameter did you use to get?
There are examples that i had gotten. -> Energy band gap, kind of 
material(semi-conductor and so on), direct or indirect bandgap 
semi-conductor.


2) Are there any other important parameters that i can extract from 
those SCF files? if so, please teach me.


3) Are there anyone who kindly be my pen-pal teacher or friend?
I have many questions about solid state physics. so i need a really kind 
teacher, friend majoring in physics and so on..,,


My e-mail address is jj2...@naver.com
thank you for reading.




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Re: [Wien] Hi. I have some questions about tasks. (main purpose)

2015-08-02 Thread Parker, David S. 
Youngbeam, there are a tremendous number of things one can do with WIEN2K or 
other reliable DFT codes such as VASP etc - band gaps and transport properties 
of semiconductors, magnetic materials including magnetization, magnetic 
anisotropy and Curie temperature, etc - the list is almost endless.  Alas, so 
is the expertise required to do these calculations properly.  It is difficult 
and impractical to teach all these things vie e-mail.  You are presumably a 
student at a major university in Korea.  What I suggest you do is find someone 
at your university who does first principles calculations - there should be 
someone, people do this worldwide - and indicate your interest in doing 
research using first principles calculations.  That is likely your best avenue 
for approaching this.  Good luck - David Parker

-Original Message-
From: wien-boun...@zeus.theochem.tuwien.ac.at 
[mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Youngbeom Cho
Sent: Sunday, August 02, 2015 2:00 PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] Hi. I have some questions about tasks. (main purpose)

Hi. I'm a college student interested in WIEN2k.
My WIEN2k's version is 14.2.
I've used this simulation for a month.
I have majored in electronic engineering. but sadly i am not good at 
solid state physics. To make matters worse, i'm not good at English too.
so, i really need your kind helps. there are some questions.

1) what is the main purpose(the targets) of this simulations??
what kinds of parameter did you use to get?
There are examples that i had gotten. -> Energy band gap, kind of 
material(semi-conductor and so on), direct or indirect bandgap 
semi-conductor.

2) Are there any other important parameters that i can extract from 
those SCF files? if so, please teach me.

3) Are there anyone who kindly be my pen-pal teacher or friend?
I have many questions about solid state physics. so i need a really kind 
teacher, friend majoring in physics and so on..,,

My e-mail address is jj2...@naver.com
thank you for reading.




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Re: [Wien] How to set the occupation number in Wien2k?

2015-08-02 Thread Bin Shao 
The qtl lines for spin up is

:QTL013: 1.0036 2.8012 0.2016 6.8976 0.9330 0.9328 0.9340 0.0384 0.0388
0.0388 0.0436 0.0436
Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low
E-f-low

There is 7 f electrons. Why the occupation number in dmat files is less
than 7 (about 4)?

The calculation got a magnetic solution with 7 muB and the dmat was from a
GGA+SOC.

"I usually use the magnetic field only together with l=0."

what's the meaning of l? the quantum number of angular moment?


-- 
Bin Shao
Postdoc
Department of Physics, Tsinghua University
Beijing 100084, P. R. China
Email: binshao1...@gmail.com
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Re: [Wien] How to set the occupation number in Wien2k?

2015-08-02 Thread Laurence Marks 
The QTL numbers are only within the RMTs, some of the spin is in the
interstitial region. It is hard to force occupations in Wien2k, the most
you can do is set a starting point, and hope that the scf iterations
converge to what you are interested in.

---
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 Aug 2, 2015 19:02, "Bin Shao"  wrote:

> The qtl lines for spin up is
>
> :QTL013: 1.0036 2.8012 0.2016 6.8976 0.9330 0.9328 0.9340 0.0384 0.0388
> 0.0388 0.0436 0.0436
> Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low
> E-f-low
>
> There is 7 f electrons. Why the occupation number in dmat files is less
> than 7 (about 4)?
>
> The calculation got a magnetic solution with 7 muB and the dmat was from a
> GGA+SOC.
>
> "I usually use the magnetic field only together with l=0."
>
> what's the meaning of l? the quantum number of angular moment?
>
>
> --
> Bin Shao
> Postdoc
> Department of Physics, Tsinghua University
> Beijing 100084, P. R. China
> Email: binshao1...@gmail.com
>
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Re: [Wien] how to relax atom position in no-collinear wien2k calculation

2015-08-02 Thread 徐远骥 
Dear Laurence Marks:
 Thank you for your advise.  Does this mean I can not use this version of 
NCM to relax atom positions? 


Best wishes!

-原始邮件-
发件人: "Laurence Marks" 
发送时间: 2015年7月31日 星期五
收件人: "A Mailing list for WIEN2k users" 
抄送:
主题: Re: [Wien] how to relax atom position in no-collinear wien2k calculation



I believe you have to use the older PORT method, I don't think the newest mixer 
is in the non-collinear code.

---
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 Jul 31, 2015 2:51 AM, "徐远骥"  wrote:

Dear all:
  I use the no-collinear wien2k code to relax atom position.  As I usually 
do in the  collinear wien2k code(there is no problem in collinear code 
calculation),  I  change the  case.inm file switch parameter MSR1 to MSR1a. And 
when I run the program, I use option runncm -fc 1  -cc 0.0001 -ec 0.0001 .
 But after self-consistent cycle, the case.struct file is the same as I 
input. There is no change.  
 So I want to ask, how to  operation in correct way to relax the atom 
position?


Best wishes! 



--
Xu yuanji
University of Chinese Academy of Sciences (UCAS)
E-mail: yuanj...@iphy.ac.cn







--
Xu yuanji(徐远骥)
T03,Institute of Physics
University of Chinese Academy of Sciences (UCAS)
Mobile: 0086-153 1372 6987
E-mail: yuanj...@iphy.ac.cn



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Re: [Wien] How to set the occupation number in Wien2k?

2015-08-02 Thread Bin Shao 
Dear  Laurence Marks

Thank you for your reply!

Best,

Bin


On Mon, Aug 3, 2015 at 8:58 AM, Laurence Marks 
wrote:

> Laurence Marks



-- 
Bin Shao
Postdoc
Department of Physics, Tsinghua University
Beijing 100084, P. R. China
Email: binshao1...@gmail.com
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Re: [Wien] how to relax atom position in no-collinear wien2k calculation

2015-08-02 Thread Laurence Marks 
Use the PORT method, described in the UG.

---
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 Aug 2, 2015 19:59, "徐远骥"  wrote:

> Dear Laurence Marks:
>  Thank you for your advise.  Does this mean I can not use this version
> of NCM to relax atom positions?
>
> Best wishes!
>
> -原始邮件-
> *发件人:* "Laurence Marks" 
> *发送时间:* 2015年7月31日 星期五
> *收件人:* "A Mailing list for WIEN2k users" 
> *抄送:*
> *主题:* Re: [Wien] how to relax atom position in no-collinear wien2k
> calculation
>
> I believe you have to use the older PORT method, I don't think the newest
> mixer is in the non-collinear code.
>
> ---
> 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 Jul 31, 2015 2:51 AM, "徐远骥"  wrote:
>
>> Dear all:
>>   I use the no-collinear wien2k code to relax atom position.  As I
>> usually do in the  collinear wien2k code(there is no problem in collinear
>> code calculation),  I  change the  case.inm file switch parameter MSR1 to
>> MSR1a. And when I run the program, I use option runncm -fc 1  -cc 0.0001
>> -ec 0.0001 .
>>  But after self-consistent cycle, the case.struct file is the same as
>> I input. There is no change.
>>  So I want to ask, how to  operation in correct way to relax the atom
>> position?
>>
>> Best wishes!
>>
>>
>>
>> --
>> Xu yuanji
>> University of Chinese Academy of Sciences (UCAS)
>> E-mail: yuanj...@iphy.ac.cn
>>
>>
>>
>>
>
> --
> Xu yuanji(徐远骥)
> T03,Institute of Physics
> University of Chinese Academy of Sciences (UCAS)
> Mobile: 0086-153 1372 6987
> E-mail: yuanj...@iphy.ac.cn
>
>
>
>
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Re: [Wien] How to set the occupation number in Wien2k?

2015-08-02 Thread Peter Blaha 

Then the dmat and the scf-files do not fit together !

I've noted myself that sometimes the mixer does not properly "mix" the 
dmat files, i.e. the new dmat files and the mixed ones disagree and do 
not converge to the same numbers.


To check if this happens in your case:

compare the dmats of case.scfdmup, case.dmatup/dn_unmixed  (they MUST 
agree) and case.dmatup/dn.


If the unmixed dmats contain values close to 1, but the normal (mixed) 
dmats don't, you have such a case. Then do:


save_lapw calc_not_fully_converged
cp case.dmatup_unmixed case.dmatup   and dn
another runsp -so

Of course, l=0 means angular momentum l=0 ("s").


Am 03.08.2015 um 02:01 schrieb Bin Shao:

The qtl lines for spin up is

:QTL013: 1.0036 2.8012 0.2016 6.8976 0.9330 0.9328 0.9340 0.0384 0.0388
0.0388 0.0436 0.0436
 Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low
E-f-low

There is 7 f electrons. Why the occupation number in dmat files is less
than 7 (about 4)?

The calculation got a magnetic solution with 7 muB and the dmat was from
a GGA+SOC.

"I usually use the magnetic field only together with l=0."

what's the meaning of l? the quantum number of angular moment?


--
Bin Shao
Postdoc
Department of Physics, Tsinghua University
Beijing 100084, P. R. China
Email: binshao1...@gmail.com 


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