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

2015-08-03 Thread Laurence Marks 
Let me make a comment on this, with the caveat to everyone that Peter & I
do not completely agree on this (which is OK). A few subtle, but important
points.

With DFT we are looking for a fixed point, i.e. the density (and if
relevant density matrix or orbital potential) is the same at the start and
finish of a single iteration. For simple functionals this is garunteed to
exist from the KS theorem.

However, with more complex functionals it is not garunteed to exist in all
cases. If Wien2k did a variational minimum one would at least get the
lowest energy, but a  fixed point method is not completely the same.

There is a whole world of more complex phenomena which can occur with fixed
point methods, and a start is the Wikipedia page on attractors at
https://en.m.wikipedia.org/wiki/Attractor . The topic is really rather
complex.

The take home message is that you have to check not just :DIS, but also
other terms to make sure that you really have found the fixed point and are
not stuck at some more complex quasi solution. There is an undocumented
parameter :MV which can be checked for orbital dependent parameters; it
should be less than 1% for a decent solution in my estimation.

N.B., the next mixer release will have an additional option "PUSH" which
takes some steps to try and reduce some of these issues. Unfortunately if
the underlying problem is chaotic (in the mathematical sense) it becomes
very complicated and I don't have simple solutions.

---
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 3, 2015 00:52, "Peter Blaha"  wrote:

> 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 
> >
> >
> > ___
> > 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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>
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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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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 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 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 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

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

2015-08-01 Thread 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 
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 > > wrote:
>>
>> Dear Gavin Abo,
>>
>> Thank you so much!
>>
>> Best,
>>
>> Bin
>>
>> On Fri, Jul 31, 2015 at 12:12 PM, Gavin Abo > > 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 -7.01312031E-07
>>>   5.58531331E-05 -2.30086491E-04   -1.21969818E-07
>>> -1.46047202E-07
>>>  -6.12646581E-10  1.11388230E-095.75297567E-01
>>> 0.E+00
>>>   6.12646581E-10  1.11388230E-09   -1.21969818E-07
>>> 1.46047202E-07
>>>  -5.58531331E-05 -2.30086491E-04
>>>  -5.37530708E-07  7.01312031E-075.90667580E-05
>>> 9.47502784E-05
>>>  -1.47774878E-07 -9.52462899E-076.12646581E-10
>>> -1.11388230E-09
>>>   5.77158509E-01  0.E+00   -5.57130017E-08
>>> 4.36780408E-08
>>>  -2.24161752E-07  1.72347313E-07
>>>   1.98862942E-09  8.58493382E-09   -4.68993581E-07
>>> 5.95444548E-07
>>>  -5.90667580E-05 -9.47502784E-05   -1.21969818E-07
>>> -1.46047202E-07
>>>  -5.57130017E-08 -4.36780408E-085.76633315E-01
>>> 0.E+00
>>>   8.66790974E-08 -3.29043727E-08
>>>   5.78151009E-04  3.74224657E-04   -1.98862942E-09
>>> -8.58493382E-09
>>>  -5.37530708E-07  7.01312031E-07   -5.58531331E-05
>>> 2.30086491E-04
>>>  -2.24161752E-07 -1.72347313E-078.66790974E-08
>>> 3.29043727E-08
>>>   5.76270339E-01  0.E+00
>>>
>>
>> The lines below have the same format as above, but for atom 14.
>>
>>
>>14 atom density matrix
>>> 3  0.00  0.00  0.00 L, Lx,Ly,Lz in global
>>> orthogonal system
>>>   5.76261515E-01  0.

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

2015-08-01 Thread Peter Blaha 

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 -7.01312031E-07
  5.58531331E-05 -2.30086491E-04   -1.21969818E-07 -1.46047202E-07
 -6.12646581E-10  1.11388230E-095.75297567E-01  0.E+00
  6.12646581E-10  1.11388230E-09   -1.21969818E-07  1.46047202E-07
 -5.58531331E-05 -2.30086491E-04
 -5.37530708E-07  7.01312031E-075.90667580E-05  9.47502784E-05
 -1.47774878E-07 -9.52462899E-076.12646581E-10 -1.11388230E-09
  5.77158509E-01  0.E+00   -5.57130017E-08  4.36780408E-08
 -2.24161752E-07  1.72347313E-07
  1.98862942E-09  8.58493382E-09   -4.68993581E-07  5.95444548E-07
 -5.90667580E-05 -9.47502784E-05   -1.21969818E-07 -1.46047202E-07
 -5.57130017E-08 -4.36780408E-085.76633315E-01  0.E+00
  8.66790974E-08 -3.29043727E-08
  5.78151009E-04  3.74224657E-04   -1.98862942E-09 -8.58493382E-09
 -5.37530708E-07  7.01312031E-07   -5.58531331E-05  2.30086491E-04
 -2.24161752E-07 -1.72347313E-078.66790974E-08  3.29043727E-08
  5.76270339E-01  0.E+00


The lines below have the same format as above, but for atom 14.



   14 atom density matrix
3  0.00  0.00  0.00 L, Lx,Ly,Lz in global
orthogonal system
  5.76261515E-01  0.E+001.30110587E-07 -3.87381465E-08
 -2.25277705E-07  1.75501792E-07   -1.15173902E-04 -3.27901601E-04
 -5.32417957E-07 -6.82260781E-07   -6.72709049E-09 -7.82570204E-09
  5.56822811E-04 -3.92737053E-04
  1.30110587E-07  3.87381465E-085.76667494E-01  0.E+00
 -7.75148059E-08  4.53572943E-08   -1.16875692E-07  1.48407965E-07
 -4.07689274E-05  1.00478739E-04   -4.68619014E-07 -5.95991576E-07
  6.72709049E-09  7.82570204E-09
 -2.25277705E-07 -1.75501792E-07   -7.75148059E-08 -4.53572943E-08
  5.77143274E-01  0.E+001.03693597E-08  1.14348564E-08
 -1.32001537E-07  9.39887986E-074.07689274E-05 -1.00478739E-04
 -5.32417957E-07 -6.82260781E-07
 -1.15173902E-04  3.27901601E-04   -1.16875692E-07 -1.48407965E-07
  1.03693597E-08 -1.14348564E-085.75319573E-01  0.E+00
 -1.03693597E-08 -1.14348564E-08

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

2015-07-31 Thread Bin Shao 
BTW, the spin-orbit coupling was included in the calculation.

Best,

Bin

On Fri, Jul 31, 2015 at 4:20 PM, Bin Shao  wrote:

> 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  wrote:
>
>> Dear Gavin Abo,
>>
>> Thank you so much!
>>
>> Best,
>>
>> Bin
>>
>> On Fri, Jul 31, 2015 at 12:12 PM, Gavin Abo  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 -7.01312031E-07
>>>   5.58531331E-05 -2.30086491E-04   -1.21969818E-07 -1.46047202E-07
>>>  -6.12646581E-10  1.11388230E-095.75297567E-01  0.E+00
>>>   6.12646581E-10  1.11388230E-09   -1.21969818E-07  1.46047202E-07
>>>  -5.58531331E-05 -2.30086491E-04
>>>  -5.37530708E-07  7.01312031E-075.90667580E-05  9.47502784E-05
>>>  -1.47774878E-07 -9.52462899E-076.12646581E-10 -1.11388230E-09
>>>   5.77158509E-01  0.E+00   -5.57130017E-08  4.36780408E-08
>>>  -2.24161752E-07  1.72347313E-07
>>>   1.98862942E-09  8.58493382E-09   -4.68993581E-07  5.95444548E-07
>>>  -5.90667580E-05 -9.47502784E-05   -1.21969818E-07 -1.46047202E-07
>>>  -5.57130017E-08 -4.36780408E-085.76633315E-01  0.E+00
>>>   8.66790974E-08 -3.29043727E-08
>>>   5.78151009E-04  3.74224657E-04   -1.98862942E-09 -8.58493382E-09
>>>  -5.37530708E-07  7.01312031E-07   -5.58531331E-05  2.30086491E-04
>>>  -2.24161752E-07 -1.72347313E-078.66790974E-08  3.29043727E-08
>>>   5.76270339E-01  0.E+00
>>>
>>>
>>> The lines below have the same format as above, but for atom 14.
>>>
>>>
>>>14 atom density matrix
>>> 3  0.00  0.00  0.00 L, Lx,Ly,Lz in global orthogonal
>>> system
>>>   5.76261515E-01  0.E+001.30110587E-07 -3.87381465E-08
>>>  -2.25277705E-07  1.75501792E-07   -1.15173902E-04 -3.27901601E-04
>>>  -5.32417957E-07 -6.82260781E-07   -6.72709049E-09 -7.82570204E-09
>>>   5.56822811E-04 -3.92737053E-04
>>>   1.30110587E-07  3.87381465E-085.76667494E-01  0.E+00
>>>  -7.75148059E-08  4.53572943E-08   -1.16875692E-07  1.48407965E-07
>>>  -4.07689274E-05  1.00478739E-04   -4.68619014E-07 -5.95991576E-07
>>>   6.72709049E-09  7.82570204E-09
>>>  -2.25277705E-07 -1.75501792E-07   -7.75148059E-08 -4.53572943E-08
>>>   5.77143274E-01  0.E+001.03693597E-08  1.14348564E-08
>>>  -1.32001537E-07  9.39887986E-074.07689274E-05 -1.00478739E-04
>>>  -5.32417957E-07 -6.82260781E-07
>>>  -1.15173902E-04  3.27901601E-04   -1.16875692E-07 -1.48407965E-07
>>>   1.03693597E-08 -1.14348564E-085.75319573E-01  0.E+00
>>>  -1.03693597E-08 -1.14348564E-08   -1.16875692E-07  1.48407965E-07
>>>   1.15173902E-04  3.27901601E-04
>>>  -5.32417957E-07  6.82260781E-07   -4.07689274E-05 -1.00478739E-04
>>>  -1.32001537E-07 -9.39887986E-07   -1.03693597E-08  1.14348564E-08
>>>   5.77143274E-01  0.E+007.75148059E-08 -4.53572943E-08
>>>  -2.25277705E-07  1.75501792E-07
>>>  -6.72709049E-09  7.82570204E-09   -4.68619014E-07  5.95991576E-07
>>>   4.07689274E-05  1.00478739E-04   -1.16875692E-07 -1.48407965E-07
>>>   7.75148059E-08  4.53572943E-085.76667494

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

2015-07-31 Thread 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  wrote:

> Dear Gavin Abo,
>
> Thank you so much!
>
> Best,
>
> Bin
>
> On Fri, Jul 31, 2015 at 12:12 PM, Gavin Abo  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 -7.01312031E-07
>>   5.58531331E-05 -2.30086491E-04   -1.21969818E-07 -1.46047202E-07
>>  -6.12646581E-10  1.11388230E-095.75297567E-01  0.E+00
>>   6.12646581E-10  1.11388230E-09   -1.21969818E-07  1.46047202E-07
>>  -5.58531331E-05 -2.30086491E-04
>>  -5.37530708E-07  7.01312031E-075.90667580E-05  9.47502784E-05
>>  -1.47774878E-07 -9.52462899E-076.12646581E-10 -1.11388230E-09
>>   5.77158509E-01  0.E+00   -5.57130017E-08  4.36780408E-08
>>  -2.24161752E-07  1.72347313E-07
>>   1.98862942E-09  8.58493382E-09   -4.68993581E-07  5.95444548E-07
>>  -5.90667580E-05 -9.47502784E-05   -1.21969818E-07 -1.46047202E-07
>>  -5.57130017E-08 -4.36780408E-085.76633315E-01  0.E+00
>>   8.66790974E-08 -3.29043727E-08
>>   5.78151009E-04  3.74224657E-04   -1.98862942E-09 -8.58493382E-09
>>  -5.37530708E-07  7.01312031E-07   -5.58531331E-05  2.30086491E-04
>>  -2.24161752E-07 -1.72347313E-078.66790974E-08  3.29043727E-08
>>   5.76270339E-01  0.E+00
>>
>>
>> The lines below have the same format as above, but for atom 14.
>>
>>
>>14 atom density matrix
>> 3  0.00  0.00  0.00 L, Lx,Ly,Lz in global orthogonal
>> system
>>   5.76261515E-01  0.E+001.30110587E-07 -3.87381465E-08
>>  -2.25277705E-07  1.75501792E-07   -1.15173902E-04 -3.27901601E-04
>>  -5.32417957E-07 -6.82260781E-07   -6.72709049E-09 -7.82570204E-09
>>   5.56822811E-04 -3.92737053E-04
>>   1.30110587E-07  3.87381465E-085.76667494E-01  0.E+00
>>  -7.75148059E-08  4.53572943E-08   -1.16875692E-07  1.48407965E-07
>>  -4.07689274E-05  1.00478739E-04   -4.68619014E-07 -5.95991576E-07
>>   6.72709049E-09  7.82570204E-09
>>  -2.25277705E-07 -1.75501792E-07   -7.75148059E-08 -4.53572943E-08
>>   5.77143274E-01  0.E+001.03693597E-08  1.14348564E-08
>>  -1.32001537E-07  9.39887986E-074.07689274E-05 -1.00478739E-04
>>  -5.32417957E-07 -6.82260781E-07
>>  -1.15173902E-04  3.27901601E-04   -1.16875692E-07 -1.48407965E-07
>>   1.03693597E-08 -1.14348564E-085.75319573E-01  0.E+00
>>  -1.03693597E-08 -1.14348564E-08   -1.16875692E-07  1.48407965E-07
>>   1.15173902E-04  3.27901601E-04
>>  -5.32417957E-07  6.82260781E-07   -4.07689274E-05 -1.00478739E-04
>>  -1.32001537E-07 -9.39887986E-07   -1.03693597E-08  1.14348564E-08
>>   5.77143274E-01  0.E+007.75148059E-08 -4.53572943E-08
>>  -2.25277705E-07  1.75501792E-07
>>  -6.72709049E-09  7.82570204E-09   -4.68619014E-07  5.95991576E-07
>>   4.07689274E-05  1.00478739E-04   -1.16875692E-07 -1.48407965E-07
>>   7.75148059E-08  4.53572943E-085.76667494E-01  0.E+00
>>  -1.30110587E-07  3.87381465E-08
>>   5.56822811E-04  3.92737053E-046.72709049E-09 -7.82570204E-09
>>  -5.32417957E-07  6.82260781E-071.15173902E-04 -3.27901601E-04
>>  -2.25277705E-07 -1.75501792E-07   -1.3011058

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

2015-07-30 Thread Bin Shao 
Dear Gavin Abo,

Thank you so much!

Best,

Bin

On Fri, Jul 31, 2015 at 12:12 PM, Gavin Abo  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 -7.01312031E-07
>   5.58531331E-05 -2.30086491E-04   -1.21969818E-07 -1.46047202E-07
>  -6.12646581E-10  1.11388230E-095.75297567E-01  0.E+00
>   6.12646581E-10  1.11388230E-09   -1.21969818E-07  1.46047202E-07
>  -5.58531331E-05 -2.30086491E-04
>  -5.37530708E-07  7.01312031E-075.90667580E-05  9.47502784E-05
>  -1.47774878E-07 -9.52462899E-076.12646581E-10 -1.11388230E-09
>   5.77158509E-01  0.E+00   -5.57130017E-08  4.36780408E-08
>  -2.24161752E-07  1.72347313E-07
>   1.98862942E-09  8.58493382E-09   -4.68993581E-07  5.95444548E-07
>  -5.90667580E-05 -9.47502784E-05   -1.21969818E-07 -1.46047202E-07
>  -5.57130017E-08 -4.36780408E-085.76633315E-01  0.E+00
>   8.66790974E-08 -3.29043727E-08
>   5.78151009E-04  3.74224657E-04   -1.98862942E-09 -8.58493382E-09
>  -5.37530708E-07  7.01312031E-07   -5.58531331E-05  2.30086491E-04
>  -2.24161752E-07 -1.72347313E-078.66790974E-08  3.29043727E-08
>   5.76270339E-01  0.E+00
>
>
> The lines below have the same format as above, but for atom 14.
>
>
>14 atom density matrix
> 3  0.00  0.00  0.00 L, Lx,Ly,Lz in global orthogonal system
>   5.76261515E-01  0.E+001.30110587E-07 -3.87381465E-08
>  -2.25277705E-07  1.75501792E-07   -1.15173902E-04 -3.27901601E-04
>  -5.32417957E-07 -6.82260781E-07   -6.72709049E-09 -7.82570204E-09
>   5.56822811E-04 -3.92737053E-04
>   1.30110587E-07  3.87381465E-085.76667494E-01  0.E+00
>  -7.75148059E-08  4.53572943E-08   -1.16875692E-07  1.48407965E-07
>  -4.07689274E-05  1.00478739E-04   -4.68619014E-07 -5.95991576E-07
>   6.72709049E-09  7.82570204E-09
>  -2.25277705E-07 -1.75501792E-07   -7.75148059E-08 -4.53572943E-08
>   5.77143274E-01  0.E+001.03693597E-08  1.14348564E-08
>  -1.32001537E-07  9.39887986E-074.07689274E-05 -1.00478739E-04
>  -5.32417957E-07 -6.82260781E-07
>  -1.15173902E-04  3.27901601E-04   -1.16875692E-07 -1.48407965E-07
>   1.03693597E-08 -1.14348564E-085.75319573E-01  0.E+00
>  -1.03693597E-08 -1.14348564E-08   -1.16875692E-07  1.48407965E-07
>   1.15173902E-04  3.27901601E-04
>  -5.32417957E-07  6.82260781E-07   -4.07689274E-05 -1.00478739E-04
>  -1.32001537E-07 -9.39887986E-07   -1.03693597E-08  1.14348564E-08
>   5.77143274E-01  0.E+007.75148059E-08 -4.53572943E-08
>  -2.25277705E-07  1.75501792E-07
>  -6.72709049E-09  7.82570204E-09   -4.68619014E-07  5.95991576E-07
>   4.07689274E-05  1.00478739E-04   -1.16875692E-07 -1.48407965E-07
>   7.75148059E-08  4.53572943E-085.76667494E-01  0.E+00
>  -1.30110587E-07  3.87381465E-08
>   5.56822811E-04  3.92737053E-046.72709049E-09 -7.82570204E-09
>  -5.32417957E-07  6.82260781E-071.15173902E-04 -3.27901601E-04
>  -2.25277705E-07 -1.75501792E-07   -1.30110587E-07 -3.87381465E-08
>   5.76261515E-01  0.E+00
>
>
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-- 
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?

2015-07-30 Thread Gavin Abo 

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 -7.01312031E-07
  5.58531331E-05 -2.30086491E-04   -1.21969818E-07 -1.46047202E-07
 -6.12646581E-10  1.11388230E-095.75297567E-01  0.E+00
  6.12646581E-10  1.11388230E-09   -1.21969818E-07  1.46047202E-07
 -5.58531331E-05 -2.30086491E-04
 -5.37530708E-07  7.01312031E-075.90667580E-05  9.47502784E-05
 -1.47774878E-07 -9.52462899E-076.12646581E-10 -1.11388230E-09
  5.77158509E-01  0.E+00   -5.57130017E-08  4.36780408E-08
 -2.24161752E-07  1.72347313E-07
  1.98862942E-09  8.58493382E-09   -4.68993581E-07  5.95444548E-07
 -5.90667580E-05 -9.47502784E-05   -1.21969818E-07 -1.46047202E-07
 -5.57130017E-08 -4.36780408E-085.76633315E-01  0.E+00
  8.66790974E-08 -3.29043727E-08
  5.78151009E-04  3.74224657E-04   -1.98862942E-09 -8.58493382E-09
 -5.37530708E-07  7.01312031E-07   -5.58531331E-05  2.30086491E-04
 -2.24161752E-07 -1.72347313E-078.66790974E-08  3.29043727E-08
  5.76270339E-01  0.E+00


The lines below have the same format as above, but for atom 14.


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

  5.76261515E-01  0.E+001.30110587E-07 -3.87381465E-08
 -2.25277705E-07  1.75501792E-07   -1.15173902E-04 -3.27901601E-04
 -5.32417957E-07 -6.82260781E-07   -6.72709049E-09 -7.82570204E-09
  5.56822811E-04 -3.92737053E-04
  1.30110587E-07  3.87381465E-085.76667494E-01  0.E+00
 -7.75148059E-08  4.53572943E-08   -1.16875692E-07  1.48407965E-07
 -4.07689274E-05  1.00478739E-04   -4.68619014E-07 -5.95991576E-07
  6.72709049E-09  7.82570204E-09
 -2.25277705E-07 -1.75501792E-07   -7.75148059E-08 -4.53572943E-08
  5.77143274E-01  0.E+001.03693597E-08  1.14348564E-08
 -1.32001537E-07  9.39887986E-074.07689274E-05 -1.00478739E-04
 -5.32417957E-07 -6.82260781E-07
 -1.15173902E-04  3.27901601E-04   -1.16875692E-07 -1.48407965E-07
  1.03693597E-08 -1.14348564E-085.75319573E-01  0.E+00
 -1.03693597E-08 -1.14348564E-08   -1.16875692E-07  1.48407965E-07
  1.15173902E-04  3.27901601E-04
 -5.32417957E-07  6.82260781E-07   -4.07689274E-05 -1.00478739E-04
 -1.32001537E-07 -9.39887986E-07   -1.03693597E-08  1.14348564E-08
  5.77143274E-01  0.E+007.75148059E-08 -4.53572943E-08
 -2.25277705E-07  1.75501792E-07
 -6.72709049E-09  7.82570204E-09   -4.68619014E-07  5.95991576E-07
  4.07689274E-05  1.00478739E-04   -1.16875692E-07 -1.48407965E-07
  7.75148059E-08  4.53572943E-085.76667494E-01  0.E+00
 -1.30110587E-07  3.87381465E-08
  5.56822811E-04  3.92737053E-046.72709049E-09 -7.82570204E-09
 -5.32417957E-07  6.82260781E-071.15173902E-04 -3.27901601E-04
 -2.25277705E-07 -1.75501792E-07   -1.30110587E-07 -3.87381465E-08
  5.76261515E-01  0.E+00
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Re: [Wien] How to set the occupation number in Wien2k?

2015-07-30 Thread Bin Shao 
Dear Prof. Blaha and all,

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!

-
   13 atom density matrix
3  0.00  0.00  0.00 L, Lx,Ly,Lz in global orthogonal system
  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 -7.01312031E-07
  5.58531331E-05 -2.30086491E-04   -1.21969818E-07 -1.46047202E-07
 -6.12646581E-10  1.11388230E-095.75297567E-01  0.E+00
  6.12646581E-10  1.11388230E-09   -1.21969818E-07  1.46047202E-07
 -5.58531331E-05 -2.30086491E-04
 -5.37530708E-07  7.01312031E-075.90667580E-05  9.47502784E-05
 -1.47774878E-07 -9.52462899E-076.12646581E-10 -1.11388230E-09
  5.77158509E-01  0.E+00   -5.57130017E-08  4.36780408E-08
 -2.24161752E-07  1.72347313E-07
  1.98862942E-09  8.58493382E-09   -4.68993581E-07  5.95444548E-07
 -5.90667580E-05 -9.47502784E-05   -1.21969818E-07 -1.46047202E-07
 -5.57130017E-08 -4.36780408E-085.76633315E-01  0.E+00
  8.66790974E-08 -3.29043727E-08
  5.78151009E-04  3.74224657E-04   -1.98862942E-09 -8.58493382E-09
 -5.37530708E-07  7.01312031E-07   -5.58531331E-05  2.30086491E-04
 -2.24161752E-07 -1.72347313E-078.66790974E-08  3.29043727E-08
  5.76270339E-01  0.E+00
   14 atom density matrix
3  0.00  0.00  0.00 L, Lx,Ly,Lz in global orthogonal system
  5.76261515E-01  0.E+001.30110587E-07 -3.87381465E-08
 -2.25277705E-07  1.75501792E-07   -1.15173902E-04 -3.27901601E-04
 -5.32417957E-07 -6.82260781E-07   -6.72709049E-09 -7.82570204E-09
  5.56822811E-04 -3.92737053E-04
  1.30110587E-07  3.87381465E-085.76667494E-01  0.E+00
 -7.75148059E-08  4.53572943E-08   -1.16875692E-07  1.48407965E-07
 -4.07689274E-05  1.00478739E-04   -4.68619014E-07 -5.95991576E-07
  6.72709049E-09  7.82570204E-09
 -2.25277705E-07 -1.75501792E-07   -7.75148059E-08 -4.53572943E-08
  5.77143274E-01  0.E+001.03693597E-08  1.14348564E-08
 -1.32001537E-07  9.39887986E-074.07689274E-05 -1.00478739E-04
 -5.32417957E-07 -6.82260781E-07
 -1.15173902E-04  3.27901601E-04   -1.16875692E-07 -1.48407965E-07
  1.03693597E-08 -1.14348564E-085.75319573E-01  0.E+00
 -1.03693597E-08 -1.14348564E-08   -1.16875692E-07  1.48407965E-07
  1.15173902E-04  3.27901601E-04
 -5.32417957E-07  6.82260781E-07   -4.07689274E-05 -1.00478739E-04
 -1.32001537E-07 -9.39887986E-07   -1.03693597E-08  1.14348564E-08
  5.77143274E-01  0.E+007.75148059E-08 -4.53572943E-08
 -2.25277705E-07  1.75501792E-07
 -6.72709049E-09  7.82570204E-09   -4.68619014E-07  5.95991576E-07
  4.07689274E-05  1.00478739E-04   -1.16875692E-07 -1.48407965E-07
  7.75148059E-08  4.53572943E-085.76667494E-01  0.E+00
 -1.30110587E-07  3.87381465E-08
  5.56822811E-04  3.92737053E-046.72709049E-09 -7.82570204E-09
 -5.32417957E-07  6.82260781E-071.15173902E-04 -3.27901601E-04
 -2.25277705E-07 -1.75501792E-07   -1.30110587E-07 -3.87381465E-08
  5.76261515E-01  0.E+00
   15 atom density matrix
3  0.00  0.00  0.00 L, Lx,Ly,Lz in global orthogonal system
  5.79105531E-01  0.E+005.68524961E-08 -2.64274454E-08
 -1.25454263E-07  1.55945590E-08   -7.65780707E-05 -1.65560451E-04
 -3.64139093E-07 -3.51643524E-07   -3.83747134E-08 -1.02980616E-08
  8.48249718E-04 -8.02329527E-04
  5.68524961E-08  2.64274454E-085.79413329E-01  0.E+00
 -3.75010176E-08  5.40545717E-08   -1.40686856E-09  6.27484363E-10
  7.38149567E-05  2.11893162E-04   -2.52676732E-07 -4.58406152E-07
  3.83747134E-08  1.02980616E-08
 -1.25454263E-07 -1.55945590E-08   -3.75010176E-08 -5.40545717E-08
  5.79897464E-01  0.E+001.74143768E-08 -4.93361326E-08
 -9.95521953E-08  6.21839288E-07   -7.38149567E-05 -2.11893162E-04
 -3.64139093E-07 -3.51643524E-07
 -7.65780707E-05  1.65560451E-04   -1.40686856E-09 -6.27484363E-10
  1.74143768E-08  4.93361326E-085.78165317E-01  0.E+00
 -1.74143768E-08  4.93361326E-08   -1.40686856E-09  6.27484363E-10
  7.65780707E-05  1.65560451E-04
 -3.64139093E-07  3.51643524E-077.38149567E-05 -2.11893162E-04
 -9.95521953E-08 -6.21839288E-07   -1.74143768E-08 -4.93361326E-08
  5.79897464E-01  0.E+003.75010176E-08 -5.40545717E-08
 -1.25

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

2015-07-17 Thread Bin Shao 
Dear Prof. P.Blaha,

Thank you very much!

Best,

Bin Shao

On Thu, Jul 16, 2015 at 5:36 PM, Peter Blaha 
wrote:

> In an GGA+U calculation you can manipulate case.dmatup/dn and specify
> occupations as you like. (Note, this will most likely also involve
> off-diagonal elements because you need to form "real-spherical harmonics"
> out of the complex dmats).
>
> Then runx orb -up/dn(producing case.vorbup/dn
>
> runsp -orbc
>
> makes a constraint calculations with fixed orbital potentials. However,
> there is no guarantee that this leads then the the desired occupancy !!
> All it does is: it will lower the potential of the occupied orbitals and
> if this shift is large enough, it may work.
>
> after scf  you can use
>
> x lapwdm -up/dn  to create new case.damt (and check if this has the
> desired occupation). Eventually afterwards you continue with
>
> runsp -orb
>
> to see if this configuration remains (meta-)stable or if the dmats change
> back to something differently ...
>
> 
> Alternatively, you can treat 4f electrons as "core" with a specific number
> of 4f electrons. I think there is some description by P.Novak on the web
> for this. (I would not recommend this)
>
>
> On 07/16/2015 09:55 AM, Bin Shao wrote:
>
>> Dear all,
>>
>> I want to calculate an excited state of Er ion and need to set the
>> occupation number of f electron. Can we achieve it in Wien2k? Since the
>> orbital occupations are expressed into a spherical harmonics basis, can
>> we set them manually and do a constrained DFT calculation?
>>
>> any comments will be appreciated and thank you in advance,
>>
>> Best regards,
>>
>> Bin Shao
>>
>> --
>> Bin Shao
>> Postdoc
>> Department of Physics, Tsinghua University
>> Beijing 100084, P. R. China
>> Email: binshao1...@gmail.com 
>>
>>
>> ___
>> 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
>>
>>
> --
>
>   P.Blaha
> --
> 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/staff/tc_group_e.php
> --
> ___
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> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>



-- 
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?

2015-07-16 Thread Peter Blaha 
In an GGA+U calculation you can manipulate case.dmatup/dn and specify 
occupations as you like. (Note, this will most likely also involve 
off-diagonal elements because you need to form "real-spherical 
harmonics" out of the complex dmats).


Then runx orb -up/dn(producing case.vorbup/dn

runsp -orbc

makes a constraint calculations with fixed orbital potentials. However, 
there is no guarantee that this leads then the the desired occupancy !!
All it does is: it will lower the potential of the occupied orbitals and 
if this shift is large enough, it may work.


after scf  you can use

x lapwdm -up/dn  to create new case.damt (and check if this has the 
desired occupation). Eventually afterwards you continue with


runsp -orb

to see if this configuration remains (meta-)stable or if the dmats 
change back to something differently ...



Alternatively, you can treat 4f electrons as "core" with a specific 
number of 4f electrons. I think there is some description by P.Novak on 
the web for this. (I would not recommend this)


On 07/16/2015 09:55 AM, Bin Shao wrote:

Dear all,

I want to calculate an excited state of Er ion and need to set the
occupation number of f electron. Can we achieve it in Wien2k? Since the
orbital occupations are expressed into a spherical harmonics basis, can
we set them manually and do a constrained DFT calculation?

any comments will be appreciated and thank you in advance,

Best regards,

Bin Shao

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


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--

  P.Blaha
--
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/staff/tc_group_e.php
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[Wien] How to set the occupation number in Wien2k?

2015-07-16 Thread Bin Shao 
Dear all,

I want to calculate an excited state of Er ion and need to set the
occupation number of f electron. Can we achieve it in Wien2k? Since the
orbital occupations are expressed into a spherical harmonics basis, can we
set them manually and do a constrained DFT calculation?

any comments will be appreciated and thank you in advance,

Best regards,

Bin Shao

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