Re: [Wien] electronoccupancy in dmatup/dn

[Peter Blaha]

I guess you should first "understand" the results of a calculation, 
before you start to experiment with more complicated tasks.


After runsp_lapw  you saved the calculation.
What was the result of this calculation ??? Was it an insulator ??
Did you plot a DOS (also partial DOS including U-f states ?
Where are the 5f states ?
What was the occupation of the U-5f states (:QTL0XX line in the saved 
scf file).


If even a GGA calculation gives "zero" (or very small) 5f occupation, a 
GGA+U calculation can ONLY give you even smaller occupation, since a 
filling of less than 0.5 e/orbital will shift these states further up 
with GGA+U.

How much did the gap change with U ??
How are the occupations ??

I don't think that at least for your U6+ there is anything to play.

For the U+5 it could be different, but again, first one would need more 
info in order to be able to guide you.


Am 31.07.2019 um 18:27 schrieb prasad jayasena:

Dear experts

I am trying a test case to learn the correct procedure to check local minima.
Dear experts

I am sending this followup questions related to my previous post on " electron 
occupancy in dmatup/dn" in the mailing list.


In the firt step I finished a "runsp_lapw" and saved. I checked case.dmatup/dn 
and they were empty.
Then "runsp_lapw -orb -dm" is employed.

the dmatup/dn both have values similar to the one in my previous email. I 
believe this work flow is corresponding to a random localization.

I appreciate your support on following questions:

(1)
If I want to fix initial density matrix, is this the correct place to do it? Is 
the only file I have to edit case.dmatup/dn?

Or,  do I have to do that without trying a random PBE+U as I have done? But in 
that case since the case.dmatup/dn from PBE is empty, I wonder how to create 
that file correctly.

(2)
If I need to include Spin orbital coupling, how I should proceed after this?

(3)
In my case I expected to have d-orbital electrons. But I do not see them in the 
case.dmatup/dn. Are there any special flow to find d-matrix in the output?

Thank you in advance

Prasad
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--
--
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/tc_blaha- 


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[Wien] withdrawal from wien2k mailing list

[Uichiro Mizutani]

Dear wien2k organizers,

I have been enjoying to read exchanges of information between users and wien2k 
experts. However, I now wish to stop receiving the information any more. It is 
too much for me now. Could you remove my name from the mailing list?

I am still using wien2k for my research. In case of trouble, I may contact you 
once again in future.

Best regards,

Uichiro Mizutani 

***
Uichiro Mizutani
uich...@sky.sannet.ne.jp
***



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Re: [Wien] electronoccupancy in dmatup/dn

[Laurence Marks]

N.B., I should of course have said Hermitian, not symmetric.

N.N.B., the extension to include spin-orbit is simple.

On Wed, Jul 31, 2019 at 11:24 PM Laurence Marks 
wrote:

> A little math/analysis may be helpful -- with the caveat that this is my
> interpretation and I am currently on travel.
>
> The density matrix (ignoring spin-orbit for simplicity) "D" is a conjugate
> symmetric MxM matrix, M=5 for d electrons. From standard linear algebra it
> can be decomposed as
>
> D = U^T L U
>
> where "U" is the MxM unitary matrix of eigenvectors, and "L" is the
> diagonal eigenvalue matrix. You can interpret the different eigenvectors as
> pseudo orbitals of the different p, d, f, and the eigenvalues as the
> occupancies. (Think about this please.) The total d (or p, f) occupancy is
> the sum of the eigenvalues which is equal to the trace of D.
>
> A small fortran, C or some other code such as matlab etc can be used to
> generate U & L.
>
> One can setup different density matrices by choosing different L values,
> and recreating D. As Fabien said before one would use this in a +U method
> to setup the values then run some cycles with fixed +U (i.e. -orbc) to
> establish the particular spin state. Then let it run normally to see if the
> spin state is stable. (One can also do this with -eece but it is trickier.)
> You can either do this choosing your L values by hand, or even using a
> random number generator to Monte Carlo explore the spin space. (I did this
> once for 4f electrons.)
>
> Warning: this is not completely trivial and you need to know how to
> manipulate Wien2k, not just run it blackbox.
>
> N.B., I suggested some time ago adding the decomposition to (I think)
> lapwdm, but did not push. Any scientist who uses Wien2k should be capable
> of doing this analysis themselves.
>
> On Wed, Jul 31, 2019 at 5:29 PM prasad jayasena 
> wrote:
>
>> Dear experts
>>
>> I am trying a test case to learn the correct procedure to check local
>> minima.
>> Dear experts
>>
>> I am sending this followup questions related to my previous post on "
>> electron occupancy in dmatup/dn" in the mailing list.
>>
>>
>> In the firt step I finished a "runsp_lapw" and saved. I checked
>> case.dmatup/dn and they were empty.
>> Then "runsp_lapw -orb -dm" is employed.
>>
>> the dmatup/dn both have values similar to the one in my previous email. I
>> believe this work flow is corresponding to a random localization.
>>
>> I appreciate your support on following questions:
>>
>> (1)
>> If I want to fix initial density matrix, is this the correct place to do
>> it? Is the only file I have to edit case.dmatup/dn?
>>
>> Or,  do I have to do that without trying a random PBE+U as I have done?
>> But in that case since the case.dmatup/dn from PBE is empty, I wonder how
>> to create that file correctly.
>>
>> (2)
>> If I need to include Spin orbital coupling, how I should proceed after
>> this?
>>
>> (3)
>> In my case I expected to have d-orbital electrons. But I do not see them
>> in the case.dmatup/dn. Are there any special flow to find d-matrix in the
>> output?
>>
>> Thank you in advance
>>
>> Prasad
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>>
>> https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=JsiPLhhnGY5vWjIHSTaErXCmOUvmmcdRuaraV6JWK24&s=Ja--Kl05WF99HyMK2Quj7Vyc9Du2dPeJS3oF5nd85vA&e=
>> SEARCH the MAILING-LIST at:
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>>
>
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu
> Corrosion in 4D: www.numis.northwestern.edu/MURI
> 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
>


-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: www.numis.northwestern.edu/MURI
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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Re: [Wien] electronoccupancy in dmatup/dn

[Laurence Marks]

A little math/analysis may be helpful -- with the caveat that this is my
interpretation and I am currently on travel.

The density matrix (ignoring spin-orbit for simplicity) "D" is a conjugate
symmetric MxM matrix, M=5 for d electrons. From standard linear algebra it
can be decomposed as

D = U^T L U

where "U" is the MxM unitary matrix of eigenvectors, and "L" is the
diagonal eigenvalue matrix. You can interpret the different eigenvectors as
pseudo orbitals of the different p, d, f, and the eigenvalues as the
occupancies. (Think about this please.) The total d (or p, f) occupancy is
the sum of the eigenvalues which is equal to the trace of D.

A small fortran, C or some other code such as matlab etc can be used to
generate U & L.

One can setup different density matrices by choosing different L values,
and recreating D. As Fabien said before one would use this in a +U method
to setup the values then run some cycles with fixed +U (i.e. -orbc) to
establish the particular spin state. Then let it run normally to see if the
spin state is stable. (One can also do this with -eece but it is trickier.)
You can either do this choosing your L values by hand, or even using a
random number generator to Monte Carlo explore the spin space. (I did this
once for 4f electrons.)

Warning: this is not completely trivial and you need to know how to
manipulate Wien2k, not just run it blackbox.

N.B., I suggested some time ago adding the decomposition to (I think)
lapwdm, but did not push. Any scientist who uses Wien2k should be capable
of doing this analysis themselves.

On Wed, Jul 31, 2019 at 5:29 PM prasad jayasena 
wrote:

> Dear experts
>
> I am trying a test case to learn the correct procedure to check local
> minima.
> Dear experts
>
> I am sending this followup questions related to my previous post on "
> electron occupancy in dmatup/dn" in the mailing list.
>
>
> In the firt step I finished a "runsp_lapw" and saved. I checked
> case.dmatup/dn and they were empty.
> Then "runsp_lapw -orb -dm" is employed.
>
> the dmatup/dn both have values similar to the one in my previous email. I
> believe this work flow is corresponding to a random localization.
>
> I appreciate your support on following questions:
>
> (1)
> If I want to fix initial density matrix, is this the correct place to do
> it? Is the only file I have to edit case.dmatup/dn?
>
> Or,  do I have to do that without trying a random PBE+U as I have done?
> But in that case since the case.dmatup/dn from PBE is empty, I wonder how
> to create that file correctly.
>
> (2)
> If I need to include Spin orbital coupling, how I should proceed after
> this?
>
> (3)
> In my case I expected to have d-orbital electrons. But I do not see them
> in the case.dmatup/dn. Are there any special flow to find d-matrix in the
> output?
>
> Thank you in advance
>
> Prasad
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
>
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> SEARCH the MAILING-LIST at:
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>


-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: www.numis.northwestern.edu/MURI
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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Re: [Wien] wien2k error during initialization

[delamora]

This seems to be a simple error, overlapping spheres, you have RMT=2.5


De: Wien  en nombre de Aamir Shafique 

Enviado: miércoles, 31 de julio de 2019 08:41 a. m.
Para: wien@zeus.theochem.tuwien.ac.at 
Asunto: [Wien] wien2k error during initialization

Dear wien2k users,
Hope you are doing well. I am trying to initialize the uniaxial strained 
structure but I got the following error:
NN ENDS
0.130u 0.003s 0:01.09 11.9% 0+0k 0+144io 0pf+0w
-> check in  01.outputnn  for overlapping spheres,
   coordination and nearest neighbor distances
-> continue with sgroup or edit the 01.struct file (c/e)
c
 next is sgroup
>   sgroup (16:28:03) 0.001u 0.000s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
  Names of point group: 3m13m1C3v
  Names of point group: 3m13m1C3v
  Names of point group: 3m13m1C3v
  Names of point group: -3m1  -3 2/m 1D3d
NOTE: atom positions and space group operations
Number and name of space group: 166 (R -3 m)
warning: !!! Bravais lattice has changed.
-> check in  01.outputsgroup  for proper symmetry, compare
   with your struct file and later with  01.outputs
   sgroup has also produced a new struct file based on your old one.
   If you see warnings above, consider to use the newly generated
   struct file, which you can view (edit) now.
-> continue with symmetry (old case.struct) or use/edit 01.struct_sgroup ? 
(c/e)
c
 next is symmery
>   symmetry (16:28:06)  SPACE GROUP CONTAINS INVERSION
0.000u 0.003s 0:00.00 0.0% 0+0k 0+40io 0pf+0w
 -- ERROR --
 ERROR: (multiplicity of atom   1 )*(number of pointgroup-operations)
 ERROR: is NOT = (number of spacegroup-operations)
 ERROR: MULT:   2  ISYM:   6  NSYM   4
 ERROR: Check your struct file withx sgroup
 -- ERROR --
 -- ERROR --
 ERROR: (multiplicity of atom   2 )*(number of pointgroup-operations)
 ERROR: is NOT = (number of spacegroup-operations)
 ERROR: MULT:   2  ISYM:   6  NSYM   4
 ERROR: Check your struct file withx sgroup
 -- ERROR --
 -- ERROR --
 ERROR: (multiplicity of atom   3 )*(number of pointgroup-operations)
 ERROR: is NOT = (number of spacegroup-operations)
 ERROR: MULT:   2  ISYM:   6  NSYM   4
 ERROR: Check your struct file withx sgroup
 -- ERROR --
 -- ERROR --
 ERROR: (multiplicity of atom   4 )*(number of pointgroup-operations)
 ERROR: is NOT = (number of spacegroup-operations)
 ERROR: MULT:   1  ISYM:  12  NSYM   4
 ERROR: Check your struct file withx sgroup
 -- ERROR --
-> check in  01.outputs  the symmetry operations,
   the point symmetries and compare with results from sgroup
   if you find errors (often from rounding errors of positions), apply x 
patchsymm
-> continue with lstart or edit the 01.struct_st file (c/e/x)
Can you give some suggestion?
I have the struct file to this email.


With Best Regards,



Aamir Shafique

-
Postdoctoral fellow

Physical Sciences and Engineering

• King Abdullah University of Science and Technology

Thuwal 23955, Saudia Arabia.

• Direct - +966  54  5351602

• Email – aamir.shafi...@kaust.edu.sa

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Re: [Wien] electronoccupancy in dmatup/dn

[prasad jayasena]

Dear experts

I am trying a test case to learn the correct procedure to check local minima.
Dear experts

I am sending this followup questions related to my previous post on " electron 
occupancy in dmatup/dn" in the mailing list. 


In the firt step I finished a "runsp_lapw" and saved. I checked case.dmatup/dn 
and they were empty.
Then "runsp_lapw -orb -dm" is employed.

the dmatup/dn both have values similar to the one in my previous email. I 
believe this work flow is corresponding to a random localization.

I appreciate your support on following questions:

(1)
If I want to fix initial density matrix, is this the correct place to do it? Is 
the only file I have to edit case.dmatup/dn?

Or,  do I have to do that without trying a random PBE+U as I have done? But in 
that case since the case.dmatup/dn from PBE is empty, I wonder how to create 
that file correctly.

(2)
If I need to include Spin orbital coupling, how I should proceed after this?

(3)
In my case I expected to have d-orbital electrons. But I do not see them in the 
case.dmatup/dn. Are there any special flow to find d-matrix in the output?

Thank you in advance

Prasad
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[Wien] wien2k error during initialization

[Aamir Shafique]

Dear wien2k users,
Hope you are doing well. I am trying to initialize the uniaxial strained
structure but I got the following error:
NN ENDS
0.130u 0.003s 0:01.09 11.9% 0+0k 0+144io 0pf+0w
-> check in  01.outputnn  for overlapping spheres,
   coordination and nearest neighbor distances
-> continue with sgroup or edit the 01.struct file (c/e)
c
 next is sgroup
>   sgroup (16:28:03) 0.001u 0.000s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
  Names of point group: 3m13m1C3v
  Names of point group: 3m13m1C3v
  Names of point group: 3m13m1C3v
  Names of point group: -3m1  -3 2/m 1D3d
NOTE: atom positions and space group operations
Number and name of space group: 166 (R -3 m)
warning: !!! Bravais lattice has changed.
-> check in  01.outputsgroup  for proper symmetry, compare
   with your struct file and later with  01.outputs
   sgroup has also produced a new struct file based on your old one.
   If you see warnings above, consider to use the newly generated
   struct file, which you can view (edit) now.
-> continue with symmetry (old case.struct) or use/edit
01.struct_sgroup ? (c/e)
c
 next is symmery
>   symmetry (16:28:06)  SPACE GROUP CONTAINS INVERSION
0.000u 0.003s 0:00.00 0.0% 0+0k 0+40io 0pf+0w
 -- ERROR --
 ERROR: (multiplicity of atom   1 )*(number of
pointgroup-operations)
 ERROR: is NOT = (number of spacegroup-operations)
 ERROR: MULT:   2  ISYM:   6  NSYM   4
 ERROR: Check your struct file withx sgroup
 -- ERROR --
 -- ERROR --
 ERROR: (multiplicity of atom   2 )*(number of
pointgroup-operations)
 ERROR: is NOT = (number of spacegroup-operations)
 ERROR: MULT:   2  ISYM:   6  NSYM   4
 ERROR: Check your struct file withx sgroup
 -- ERROR --
 -- ERROR --
 ERROR: (multiplicity of atom   3 )*(number of
pointgroup-operations)
 ERROR: is NOT = (number of spacegroup-operations)
 ERROR: MULT:   2  ISYM:   6  NSYM   4
 ERROR: Check your struct file withx sgroup
 -- ERROR --
 -- ERROR --
 ERROR: (multiplicity of atom   4 )*(number of
pointgroup-operations)
 ERROR: is NOT = (number of spacegroup-operations)
 ERROR: MULT:   1  ISYM:  12  NSYM   4
 ERROR: Check your struct file withx sgroup
 -- ERROR --
-> check in  01.outputs  the symmetry operations,
   the point symmetries and compare with results from sgroup
   if you find errors (often from rounding errors of positions), apply
x patchsymm
-> continue with lstart or edit the 01.struct_st file (c/e/x)
Can you give some suggestion?
I have the struct file to this email.

*With Best Regards, *




*Aamir Shafique*

*-*
*Postdoctoral fellow*

*Physical Sciences and Engineering*

*+* *King Abdullah University of Science and Technology *

Thuwal 23955, Saudia Arabia.

(* Direct* - +966  54  5351602
* *Email* – aamir.shafi...@kaust.edu.sa 


PbBi2Te4.struct
Description: Binary data
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Re: [Wien] Slater TELNES/XAS method (or core hole) for magnetic atom

[Laurence Marks]

runfsm will handle the spin part at least. The qtl parts of w2web won't
work, but it can be done by hand.

In principle the other part can be handled by constraining dmat in the
mixer -- which I have not written as nobody seemed interested when I asked
some months ago...

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Wed, Jul 31, 2019, 06:39 Peter Blaha 
wrote:

> If you excite a spin-up core electron it should in principle go into a
> spin-up conduction band state (on that atom AND into an l+-1 state).
>
> These conditions can never be fulfilled in general. If you are lucky,
> the electron goes into the correct state (AND SHOULD CHANGE THE SPIN
> STATE !!), if not the electron (eg. for O-K spectra goes into a TM-d
> state) goes somewhere else. This is the reason why the instructions say:
> "either increase NE in case.in2 or put a background charge in case.inm".
>
> Core-hole calculations are an approximation .
>
> Am 31.07.2019 um 03:31 schrieb Laurence Marks:
> > Maybe I am missing something.
> >
> > To do TELNES/XAS with a core hole (or a Slater 1/2 hole) for a magnetic
> > atom, I believe one has to use runfsm to ensure that the spin state does
> > not change as that would be GIGO. I don't see this in the documentation,
> > and in fact the w2web TELNES won't do this right.
> >
> > --
> > Professor Laurence Marks
> > Department of Materials Science and Engineering
> > Northwestern University
> > http://www.numis.northwestern.edu 
> > Corrosion in 4D: http://www.numis.northwestern.edu/MURI
> > 
> > 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
> >
> > ___
> > Wien mailing list
> > Wien@zeus.theochem.tuwien.ac.at
> >
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Re: [Wien] how to control occupancy matrix

[Ranasinghe, Jayangani]

Thank you sir. Now it is clear, I didn't thought about the imaginary part at 
the first sight!


From: Wien  on behalf of Peter Blaha 

Sent: Tuesday, July 30, 2019 11:47:36 PM
To: wien@zeus.theochem.tuwien.ac.at 
Subject: Re: [Wien] how to control occupancy matrix

Obviously, the dmat numbers are complex, i.e. you have the real and
imaginary part of each element in case.dmatup/dn and thus 14 numbers in
each row.

Am 31.07.2019 um 01:54 schrieb Ranasinghe, Jayangani:
> Dear Wien2k community
>
>
> I couldn't fully understand the format of case.dmatup/dn.
>
> As Dr. Tran said, in init.f, I could see
> "read(ifile,201)(dmat(jat,ljat,m,mp,isp),mp=-l,l)"
>
>
> However, I couldn't match it with my output.
>
>
>  1 atom density matrix
>  3  0.00  0.00  0.00 L, Lx,Ly,Lz in global orthogonal system
>   2.3099740451500E-01 0.0E+00
> 0.0E+00 0.0E+00
>   1.5580860594598E-01 0.0E+00
> 0.0E+00 0.0E+00
>  -1.7305140818674E-01 0.0E+00
> 0.0E+00 0.0E+00
>  -1.6763253156769E-01 0.0E+00
>   0.0E+00 0.0E+00
> 5.4557511928039E-02 0.0E+00
>   0.0E+00 0.0E+00
> 8.4579052885079E-03 0.0E+00
>   0.0E+00 0.0E+00
> 3.0032529797258E-02 0.0E+00
>   0.0E+00 0.0E+00
>   1.5580860594598E-01 0.0E+00
> 0.0E+00 0.0E+00
>   3.2530979619819E-01 0.0E+00
> 0.0E+00 0.0E+00
>  -2.7026102102781E-01 0.0E+00
> 0.0E+00 0.0E+00
>  -1.7305140818674E-01 0.0E+00
>   0.0E+00 0.0E+00
> 8.4579052885079E-03 0.0E+00
>   0.0E+00 0.0E+00
> 5.3488899712734E-02 0.0E+00
>   0.0E+00 0.0E+00
> 8.4579052885079E-03 0.0E+00
>   0.0E+00 0.0E+00
>  -1.7305140818674E-01 0.0E+00
> 0.0E+00 0.0E+00
>  -2.7026102102781E-01 0.0E+00
> 0.0E+00 0.0E+00
>   3.2530979619819E-01 0.0E+00
> 0.0E+00 0.0E+00
>   1.5580860594598E-01 0.0E+00
>   0.0E+00 0.0E+00
> 3.0032529797258E-02 0.0E+00
>   0.0E+00 0.0E+00
> 8.4579052885079E-03 0.0E+00
>   0.0E+00 0.0E+00
> 5.4557511928039E-02 0.0E+00
>   0.0E+00 0.0E+00
>  -1.6763253156769E-01 0.0E+00
> 0.0E+00 0.0E+00
>  -1.7305140818674E-01 0.0E+00
> 0.0E+00 0.0E+00
>   1.5580860594598E-01 0.0E+00
> 0.0E+00 0.0E+00
>   2.3099740451500E-01 0.0E+00
>
>
>
> in the corresponding case.scf2 I see:
>   Density matrix  block, real part.  L= 3
>   0.23097  0.0  0.15582  0.0 -0.17306  0.0 -0.16764
>   0.0  0.05457  0.0  0.00844  0.0  0.03003  0.0
>   0.15582  0.0  0.32532  0.0 -0.27026  0.0 -0.17306
>   0.0  0.00844  0.0  0.05347  0.0  0.00844  0.0
>  -0.17306  0.0 -0.27026  0.0  0.32532  0.0  0.15582
>   0.0  0.03003  0.0  0.00844  0.0  0.05457  0.0
>  -0.16764  0.0 -0.17306  0.0  0.15582  0.0  0.23097
>
> case.scf2 okay for me. But can someone please let me know how the rows
> in case.dmat  are labled??
>
>
> Thank you very much for your time
>
> Jayangani
>
> 
> *From:* Wien  on behalf of
> t...@theochem.tuwien.ac.at 
> *Sent:* Friday, July 26, 2019 6:06:05 AM
> *To:* A Mailing list for WIEN2k users 
> *Subject:* Re: [Wien] how to control occupancy matrix
> Hi,
>
> The steps are:
>
> 1) Edit the files case.dmatup and case.dmatdn and manually
> change the occupation. To understand the format of case.dmatup/dn,
> you have to look at how these files are read in
> $WIENROOT/SRC_orb/init.f (search for the read(ifile) statements).
>
> 2) execute "x orb -up" and "x orb -dn" to generate case.vorbup and
> case.vorbdn.
>
> 3) Do a calculation with the option -orbc:
> runsp_lapw -orbc ...
> This calculation will force the system to have the chosen occupation.
>
> 4) Save the calculation with save_lapw
>
> 5) Do the final calculation with -orb:
> runsp_lapw -orb ...
>
> F. Tran
>
> On Friday 2019-07-26 13:35, Ranasinghe, Jayangani w