Re: [Wien] problems with convergence of SCF for AFM HoPtBi

[Laurence Marks]

Dear Xavier,

"Fixed-Point" is the more mathematical term for "Self-Consistent". There is
a lot of interesting math behind "Self-Consistent" that is not apparent.
For instance, nasty oscillating problems may be related to what are called
"Strange Attractors" (e.g. https://en.wikipedia.org/wiki/Attractor). While
one hopes that scf problems converge nicely and cleanly, they don't have
to! (I don't have the math to understand how to avoid some of the really
nasty cases.)

Interesting point about Fourier transform, not sure how one would do this
transform. I will ponder.

On Thu, Nov 1, 2018 at 12:39 PM Xavier Rocquefelte <
xavier.rocquefe...@univ-rennes1.fr> wrote:

> Thank you so much Laurence for this explanation which definitely enlight
> my understanding!
>
> Could you just give me more hints. What do you mean by "fixed point
> solution" when you are speaking about the spins?
>
> Brainstorming session:
>
> I am a chemist but I can propose an idea without a clear understanding!
> The rotations are non-linear and we should find a way to express them in
> such a way to be linear.
>
> Is a Fourier transform (or fractional Fourier transform or something
> related) useful in such a case?
>
> Cheers
>
> Xavier
>
>
>
>
> Le 01/11/2018 à 17:19, Laurence Marks a écrit :
>
> Quite a few things are going on "Under the hood" in these systems, so let
> me explain a little.
>
> For heavy atoms with large RMTs the initial pseudocharge (PW density
> inside the RMTs) from dstart is quite bad. In addition, unless you are
> careful to chose a "good" initial spin state in case.inst, the spins can be
> quite far from the fixed point solution. While it might appear that the
> density and energy (:DIS and :ENE) are oscillating, in reality the
> pseudocharge and the spin/orbital moments are rotating slowly in a
> N-Dimensional space. Rotations are non-linear, and the mixer (all versions
> in all DFT codes to my knowledge) use linear expansions. It can therefore
> take a long time for these rotations tocomplete. What you will often see if
> you look at the pseudocharge (grep :CPC in 18.1, the pseudocharge was not
> monited in earlier versions as its role was not known) you will often see
> that it is slowly "walking" -- similarly the spin moments etc.
>
> When you add SOC and/or +U (or -eece) there will be large rotations of the
> spins and/or spin moments.
>
> In an ideal world some transformation would be applied to the Wien2k
> variables to separate the pseudocharge and convert the rotations to linear
> variables. I do not know how to do this, and simple ideas such as using the
> sum and difference of spins don't work. (As expected, since this is a
> linear transformation.) I am open to (mathematical)
> suggestions/inspirations. It has to be math not fudge -- the mixer only
> works when the math is right!
>
> On Thu, Nov 1, 2018 at 9:34 AM Xavier Rocquefelte <
> xavier.rocquefe...@univ-rennes1.fr> wrote:
>
>> I have exactly the same experience. It is really a matter of cooking to
>> my point of view and strongly depends on the system and what is
>> happening at the Fermi level.
>>
>> In my case I am using DFT+U+SOC for such systems. The hubbard term
>> indeed allows to separate the 4f states. However, the SOC is also
>> essential and leads to large effects in these systems.
>> In the case of HoPtBi, all the elements requires SOC. In addition it is
>> an intermetallic compound, meaning that you have both localized and
>> delocalized electrons!
>>
>> Did you try the following procedure:
>> - DFT+SOC in a self-consistent manner
>> - DFT+SOC+U on top of the first calculation
>>
>> Sometimes the lift of degeneracy due to SOC is sufficient to converge
>> more efficiently DFT+SOC and then after DFT+SOC+U. And sometimes it is
>> the other way around;)
>>
>> Best wishes
>> Xavier
>>
>>
>> --
>> 
>> Institut des Sciences Chimiques de Rennes (ISCR)
>> Univ Rennes - CNRS - UMR6226, France
>>
>> https://urldefense.proofpoint.com/v2/url?u=https-3A__iscr.univ-2Drennes1.fr_cti_people_permanent-2Dstaff_rocquefelte-2Dxavier&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=V1_Z6_elFWMevjRRzb6Er-1CwhwNLWJ5nHzKWh26Fo0&s=adjkiyhXqoBS6b7SN1a8EitYiDIMwrzO8SLBzLqxJ0M&e=
>> 
>> ICAMM2019 : VASP Workshop and International Materials Modelling Conf
>> June 26-July 3 2019, Rennes France
>> icamm.2019.sciencesconf.org
>> 
>> : Registration opening soon, see you there!
>>
>> ___
>> 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=DwI

Re: [Wien] problems with convergence of SCF for AFM HoPtBi

[Xavier Rocquefelte]

Thank you so much Laurence for this explanation which definitely enlight 
my understanding!


Could you just give me more hints. What do you mean by "fixed point 
solution" when you are speaking about the spins?


Brainstorming session:

I am a chemist but I can propose an idea without a clear understanding! 
The rotations are non-linear and we should find a way to express them in 
such a way to be linear.


Is a Fourier transform (or fractional Fourier transform or something 
related) useful in such a case?


Cheers

Xavier




Le 01/11/2018 à 17:19, Laurence Marks a écrit :
Quite a few things are going on "Under the hood" in these systems, so 
let me explain a little.


For heavy atoms with large RMTs the initial pseudocharge (PW density 
inside the RMTs) from dstart is quite bad. In addition, unless you are 
careful to chose a "good" initial spin state in case.inst, the spins 
can be quite far from the fixed point solution. While it might appear 
that the density and energy (:DIS and :ENE) are oscillating, in 
reality the pseudocharge and the spin/orbital moments are rotating 
slowly in a N-Dimensional space. Rotations are non-linear, and the 
mixer (all versions in all DFT codes to my knowledge) use linear 
expansions. It can therefore take a long time for these rotations 
tocomplete. What you will often see if you look at the pseudocharge 
(grep :CPC in 18.1, the pseudocharge was not monited in earlier 
versions as its role was not known) you will often see that it is 
slowly "walking" -- similarly the spin moments etc.


When you add SOC and/or +U (or -eece) there will be large rotations of 
the spins and/or spin moments.


In an ideal world some transformation would be applied to the Wien2k 
variables to separate the pseudocharge and convert the rotations to 
linear variables. I do not know how to do this, and simple ideas such 
as using the sum and difference of spins don't work. (As expected, 
since this is a linear transformation.) I am open to (mathematical) 
suggestions/inspirations. It has to be math not fudge -- the mixer 
only works when the math is right!


On Thu, Nov 1, 2018 at 9:34 AM Xavier Rocquefelte 
> wrote:


I have exactly the same experience. It is really a matter of
cooking to
my point of view and strongly depends on the system and what is
happening at the Fermi level.

In my case I am using DFT+U+SOC for such systems. The hubbard term
indeed allows to separate the 4f states. However, the SOC is also
essential and leads to large effects in these systems.
In the case of HoPtBi, all the elements requires SOC. In addition
it is
an intermetallic compound, meaning that you have both localized and
delocalized electrons!

Did you try the following procedure:
- DFT+SOC in a self-consistent manner
- DFT+SOC+U on top of the first calculation

Sometimes the lift of degeneracy due to SOC is sufficient to converge
more efficiently DFT+SOC and then after DFT+SOC+U. And sometimes
it is
the other way around;)

Best wishes
Xavier


-- 


Institut des Sciences Chimiques de Rennes (ISCR)
Univ Rennes - CNRS - UMR6226, France

https://urldefense.proofpoint.com/v2/url?u=https-3A__iscr.univ-2Drennes1.fr_cti_people_permanent-2Dstaff_rocquefelte-2Dxavier&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=V1_Z6_elFWMevjRRzb6Er-1CwhwNLWJ5nHzKWh26Fo0&s=adjkiyhXqoBS6b7SN1a8EitYiDIMwrzO8SLBzLqxJ0M&e=

ICAMM2019 : VASP Workshop and International Materials Modelling Conf
June 26-July 3 2019, Rennes France
icamm.2019.sciencesconf.org  
: Registration opening soon, see you there!


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--
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  ; 
Corrosion in 4D: MURI4D.numis.northwestern.edu 

Partner of the CFW 100% program for gender equity,

Re: [Wien] problems with convergence of SCF for AFM HoPtBi

[Laurence Marks]

Quite a few things are going on "Under the hood" in these systems, so let
me explain a little.

For heavy atoms with large RMTs the initial pseudocharge (PW density inside
the RMTs) from dstart is quite bad. In addition, unless you are careful to
chose a "good" initial spin state in case.inst, the spins can be quite far
from the fixed point solution. While it might appear that the density and
energy (:DIS and :ENE) are oscillating, in reality the pseudocharge and the
spin/orbital moments are rotating slowly in a N-Dimensional space.
Rotations are non-linear, and the mixer (all versions in all DFT codes to
my knowledge) use linear expansions. It can therefore take a long time for
these rotations tocomplete. What you will often see if you look at the
pseudocharge (grep :CPC in 18.1, the pseudocharge was not monited in
earlier versions as its role was not known) you will often see that it is
slowly "walking" -- similarly the spin moments etc.

When you add SOC and/or +U (or -eece) there will be large rotations of the
spins and/or spin moments.

In an ideal world some transformation would be applied to the Wien2k
variables to separate the pseudocharge and convert the rotations to linear
variables. I do not know how to do this, and simple ideas such as using the
sum and difference of spins don't work. (As expected, since this is a
linear transformation.) I am open to (mathematical)
suggestions/inspirations. It has to be math not fudge -- the mixer only
works when the math is right!

On Thu, Nov 1, 2018 at 9:34 AM Xavier Rocquefelte <
xavier.rocquefe...@univ-rennes1.fr> wrote:

> I have exactly the same experience. It is really a matter of cooking to
> my point of view and strongly depends on the system and what is
> happening at the Fermi level.
>
> In my case I am using DFT+U+SOC for such systems. The hubbard term
> indeed allows to separate the 4f states. However, the SOC is also
> essential and leads to large effects in these systems.
> In the case of HoPtBi, all the elements requires SOC. In addition it is
> an intermetallic compound, meaning that you have both localized and
> delocalized electrons!
>
> Did you try the following procedure:
> - DFT+SOC in a self-consistent manner
> - DFT+SOC+U on top of the first calculation
>
> Sometimes the lift of degeneracy due to SOC is sufficient to converge
> more efficiently DFT+SOC and then after DFT+SOC+U. And sometimes it is
> the other way around;)
>
> Best wishes
> Xavier
>
>
> --
> 
> Institut des Sciences Chimiques de Rennes (ISCR)
> Univ Rennes - CNRS - UMR6226, France
>
> https://urldefense.proofpoint.com/v2/url?u=https-3A__iscr.univ-2Drennes1.fr_cti_people_permanent-2Dstaff_rocquefelte-2Dxavier&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=V1_Z6_elFWMevjRRzb6Er-1CwhwNLWJ5nHzKWh26Fo0&s=adjkiyhXqoBS6b7SN1a8EitYiDIMwrzO8SLBzLqxJ0M&e=
> 
> ICAMM2019 : VASP Workshop and International Materials Modelling Conf
> June 26-July 3 2019, Rennes France
> icamm.2019.sciencesconf.org  : Registration opening soon, see you there!
>
> ___
> 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=V1_Z6_elFWMevjRRzb6Er-1CwhwNLWJ5nHzKWh26Fo0&s=bHKBKCqE5r9Ol5EZoCphMsvUqWp9VPpa4qmZjlZ76MY&e=
> SEARCH the MAILING-LIST at:
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>


-- 
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 ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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Re: [Wien] problems with convergence of SCF for AFM HoPtBi

[Xavier Rocquefelte]

I have exactly the same experience. It is really a matter of cooking to 
my point of view and strongly depends on the system and what is 
happening at the Fermi level.


In my case I am using DFT+U+SOC for such systems. The hubbard term 
indeed allows to separate the 4f states. However, the SOC is also 
essential and leads to large effects in these systems.
In the case of HoPtBi, all the elements requires SOC. In addition it is 
an intermetallic compound, meaning that you have both localized and 
delocalized electrons!


Did you try the following procedure:
- DFT+SOC in a self-consistent manner
- DFT+SOC+U on top of the first calculation

Sometimes the lift of degeneracy due to SOC is sufficient to converge 
more efficiently DFT+SOC and then after DFT+SOC+U. And sometimes it is 
the other way around;)


Best wishes
Xavier


--

Institut des Sciences Chimiques de Rennes (ISCR)
Univ Rennes - CNRS - UMR6226, France
https://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier

ICAMM2019 : VASP Workshop and International Materials Modelling Conf
June 26-July 3 2019, Rennes France
icamm.2019.sciencesconf.org  : Registration opening soon, see you there!

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Re: [Wien] Mixer - Error, No feasible Pratt step

[Laurence Marks]

>
>
> I immediately tried and '*semicore band-ranges too large' **Error *
> disappeared but it showed '*Mixer - Error, No feasible Pratt step'* Error.
>
This occurs when you try and run MSR1a and the RMTs are overlapping.

You should check that the first line in your case.inm has "MSR1" not
"MSR1a" when you are performing a static convergence. If you want to
optimize the internal positions then you will probably need to reduce the
RMT particularly of the C as they are touching, for instance with "setrmt
-r 4"

-- 
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 ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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Re: [Wien] problems with convergence of SCF for AFM HoPtBi

[Xavier Rocquefelte]

I have exactly the same experience. It is really a matter of cooking to 
my point of view and strongly depends on the system and what is 
happening at the Fermi level.


In my case I am using DFT+U+SOC for such systems. The hubbard term 
indeed allows to separate the 4f states. However, the SOC is also 
essential and leads to large effects in these systems.
In the case of HoPtBi, all the elements requires SOC. In addition it is 
an intermetallic compound, meaning that you have both localized and 
delocalized electrons!


Did you try the following procedure:
- DFT+SOC in a self-consistent manner
- DFT+SOC+U on top of the first calculation

Sometimes the lift of degeneracy due to SOC is sufficient to converge 
more efficiently DFT+SOC and then after DFT+SOC+U. And sometimes it is 
the other way around;)


Best wishes
Xavier


Le 01/11/2018 à 07:19, Fecher, Gerhard a écrit :

seems to be a more general problem with the rare earth and is related to the 4f 
electrons,
I recently tested some pure RE elements (and compounds) and found that similar 
problems occur in most cases
sometimes the cycles went smooth, and at a certain point rather everything 
(from ENE to MMI) started to oscillate in consecutive cycles.
In some cases it became worth when using larger number of k-points.

Convergence was reached when using TEMP 0.002 and a lower mixing (0.05 or lower)
and it took long (> 400 cycles) to reach convergence in many cases (ec 0.1 
cc 0.001).
(but there is still no guarentee, depending on the magnetic state).

As probably all RE (even Lu) need LDA+U or something to heal the 4f problem, it 
might be helpful in some cases to use +U (about a half Ry) from beginning.

Maybe someone has more experience with the 4f and can share it here.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Laurence 
Marks [l-ma...@northwestern.edu]
Gesendet: Donnerstag, 1. November 2018 00:13
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] problems with convergence of SCF for AFM HoPtBi

I strongly suggest that you also look at the magnetic moments and what is going on 
at the Fermi energy and with the 4f. Both :DIS &:ENE are relatively crude tests 
and often don't tell the whole story.

HDLO can also be important for large RMTs similar to what you have.

Last, but not least, did you use runafm?

_
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, Oct 31, 2018, 4:10 PM t...@theochem.tuwien.ac.at 
mailto:t...@theochem.tuwien.ac.at>> wrote:
Hi,

Can you show us how :DIS and :ENE are changing (grep them in case.scf).

FT

On Wednesday 2018-10-31 21:35, Kefeng wang wrote:


Date: Wed, 31 Oct 2018 21:35:38
From: Kefeng wang mailto:wangk...@gmail.com>>
Reply-To: A Mailing list for WIEN2k users 
mailto:wien@zeus.theochem.tuwien.ac.at>>
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] problems with convergence of SCF for AFM HoPtBi

Dear all,
I am using wien17.1 to perform the DFT calculations for  HoPtBi. For the 
Non-magnetic case, the convergence for the SCF calculation has been achieved 
using 8000
k points while for the AFM case, it is not convergent at all using 4096 k 
points after 100 iterations. The charge and energy keep fluctuating. However, 
for
GdPtBi with the same lattice structure and AFM order, the corresponding 
calculations are convergent.  I felt very confused. Thanks a lot for your help!


The struct file for HoPtBi is shown below:

R   LATTICE,NONEQUIV.ATOMS:  6 160 R3m
MODE OF CALC=RELA unit=bohr
  8.860595  8.860595 43.407874 90.00 90.00120.00
ATOM  -1: X=0.8750 Y=0.8750 Z=0.8750
  MULT= 1  ISPLIT= 4
Pt1NPT=  781  R0=.05000 RMT= 2.5 Z:  78.
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -2: X=0.3750 Y=0.3750 Z=0.3750
  MULT= 1  ISPLIT= 4
Pt2NPT=  781  R0=.05000 RMT= 2.5 Z:  78.
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -3: X=0. Y=0. Z=0.
  MULT= 1  ISPLIT= 4
Ho1NPT=  781  R0=.1 RMT= 2.5 Z:  67.
LOCAL ROT MATRIX:1.0

[Wien] Mixer - Error, No feasible Pratt step

[Woohyeon Baek]

Dear Technicians of WIEN2k,Hello, I am am user of WIEN2k v18.2.I have a problem of SCF calculations of my system. (The input and results are in below.)My system contains Gd, C and Mn atoms in slab cell.When I calculate the SCF cycle with DFT+U and DFTD3, it showed 'semicore band-ranges too large' Error at fist step immediately.I tried to change RMT and Rkmax from small to big of all atoms, it did not worked.When I searching for archive, I saw Changing iqtlsave parameter in *.in2 file from 1 to 0 will work.I immediately tried and 'semicore band-ranges too large' Error disappeared but it showed 'Mixer - Error, No feasible Pratt step' Error.I also tried change f elements to p heavy elements like Pt, it also did not work.Does this mean that my system is totally wrong?I will wait your great comments and thank you for your help in advance.structure file17 H   LATTICE,NONEQUIV.ATOMS:  4 156 P3m1    MODE OF CALC=RELA unit=ang   4.762116  4.762116 37.794538 90.00 90.00120.00   ATOM  -1: X=0. Y=0. Z=0.  MULT= 1  ISPLIT= 4C 1    NPT=  781  R0=0.0001 RMT=    1.3700   Z:  6.0   LOCAL ROT MATRIX:    1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000ATOM  -2: X=0.3334 Y=0. Z=0.  MULT= 1  ISPLIT= 4C 2    NPT=  781  R0=0.0001 RMT=    1.3700   Z:  6.0   LOCAL ROT MATRIX:    1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000ATOM  -3: X=0. Y=0. Z=0.10415900  MULT= 1  ISPLIT= 4Mn1    NPT=  781  R0=0.5000 RMT=    2.2000   Z: 25.0   LOCAL ROT MATRIX:    1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000ATOM  -4: X=0.6667 Y=0. Z=0.9000  MULT= 1  ISPLIT= 4Gd1    NPT=  781  R0=0.0500 RMT=    2.3700   Z: 64.0   LOCAL ROT MATRIX:    1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000   6  NUMBER OF SYMMETRY OPERATIONS 1 0 0 0. 0 1 0 0. 0 0 1 0.   1 0-1 0 0. 1-1 0 0. 0 0 1 0.   2-1 1 0 0.-1 0 0 0. 0 0 1 0.   3 0-1 0 0.-1 0 0 0. 0 0 1 0.   4-1 1 0 0. 0 1 0 0. 0 0 1 0.   5 1 0 0 0. 1-1 0 0. 0 0 1 0.   6--STDOUT--->   stop error

grep: No match.
Mixer - Error, No feasible Pratt step
 CORE  END
 CORE  END
 SUMPARA END
[1]Done  ( cd $PWD; $t $ttt $vector_split; rm -f .lock_$lockfile[$p] ) >> .time2_$loop
 LAPW2 END
LAPW2 - FERMI; weights written
 SUMPARA END
[1]Done  ( cd $PWD; $t $ttt $vector_split; rm -f .lock_$lockfile[$p] ) >> .time2_$loop
 LAPW2 END
LAPW2 - FERMI; weights written
[1]  + Done  ( cd $PWD; $t $ttt; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
 LAPW1 END
[1]  + Done  ( cd $PWD; $t $ttt; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
 LAPW1 END
 ORB   END
 ORB   END
 DFTD3 END
[1]Done  mpirun -np 56 -machinefile .machine0 /home/User/software/WIEN2K/lapw0_mpi lapw0.def >> .time00
 LAPW0 END
changing 17.in2_sy
changing 17.in2_st
changing 17.in2_ls
changing 17.in2c
---inorb file---  1  2  0 nmod, natorb, iprPRATT  1.0    BROYD/PRATT, mixing  3 1 2  iatom nlorb, lorb  4 1 2  2  nsic 0..AMF, 1..SIC, 2..HFM   0.39 0.00    U J (Ry)   Note: you can also use U_eff = U-J and J=0   0.039689254 0.00---in2c file---FOR (FOR,FOR,QTL,EFG,FERMI)   -12.0    51.0   0.50 0.05  0   EMIN, NE, ESEPERMIN, ESEPER0, iqtlsaveTETRA    0.000  (GAUSS,ROOT,TEMP,TETRA,ALL  eval)  0 0  1 0  2 0  3 0  3 3  4 0  4 3  5 0  5 3  6 0  6 3  6 6  0 0  1 0  2 0  3 0  3 3  4 0  4 3  5 0  5 3  6 0  6 3  6 6  0 0  1 0  2 0  3 0  3 3  4 0  4 3  5 0  5 3  6 0  6 3  6 6  0 0  1 0  2 0  3 0  3 3  4 0  4 3  5 0  5 3  6 0  6 3  6 6 12.00  GMAXNOFILE    FILE/NOFILE  write recprlist---Sincerely,Woohyeon Baek