Re: [Wien] Problem with dielectric function

[Hamza BFA]

Dear Prof. P. Blaha,
Thank you for your reply
I followed your recommendation and found casefile with a column of zero
values with commas instead of points for numbers.
the problem is with ddjoint-updn and more precisely the command:
awk '{printf("%18.8E\n",$1)}'
which can be replaced by ;
awk -F' ' '{print $1} # 18.8E'
the latter has already been tested and the problem has been resolved
Sincerely
H. Bouafia

Le ven. 22 mars 2024 à 12:14, Hamza BFA  a écrit :

> Dear Prof. P. Blaha,
> emax =2.5 Ry was chosen
> 3000 Kpoints
> here are the steps followed
> emax =2.5 Ry was chosen
> x lapw1 -up/dn -p
> x lapw2 -fermi -up/dn -p
> x optic -up/dn -p
> x joint  -up/dn -p
> adjoint-updan (YPdAs.joint has been created adding up+dn)
> x kram
> Sincerely
>
> Le ven. 22 mars 2024 à 02:01, Hamza BFA  a écrit :
>
>> Hi,
>> after an optical calculation of a narrow gap semiconductor with PBEsol
>> functional, I obtained a zero imaginary part and a constant real part
>> (equal to 1) of the dielectric function.
>> More details :
>> 23.2 version
>> init -prec 2 -numk 1500 -nohdlo -sp -b
>> runsp -p -ec 0.1
>> input files are in attachment
>> Do you have a solution to this problem.?
>> Sincerely
>> #YPdAs.epsilon
>> #
>>
>> # Lorentzian broadening with gamma= 0.10  [eV]
>> # Im(epsilon) shifted by   0.   [eV]
>> # No intraband contributions added
>> #
>> # Energy [eV] Re_eps_xx Im_eps_xx Re_eps_zz Im_eps_zz
>> #
>>0.013610  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>>0.040820  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>>0.068030  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>>0.095240  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>>0.122450  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>>0.149660  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>>0.176870  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>>0.204090  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>> .
>> .
>> 13.265560  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>>   13.292770  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>>   13.319980  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>>   13.347190  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>>   13.374400  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>>   13.401610  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>>   13.428820  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>>   13.456030  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>>   13.483250  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>>   13.510460  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>>   13.537670  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>>   13.564880  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>>
>
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Re: [Wien] Inconsistency in kgen

[Peter Blaha]

However, when I look at the klist file with my understanding, I still 
find myself confused. You mentioned that "this vector points 'outside' 
the conventional 'cube,'" and I fully understand this statement. I 
understand that Cartesian coordinates may extend beyond the 0..1 range. 
However, what I am referring to are internal coordinates. In my 
understanding, the point "64 6 6 6 4 1.0" lies outside the 0..1 range of 
internal coordinates, which means it is outside the reciprocal unit 
cell. Therefore, in my understanding, this point needs to be mapped into 
the reciprocal unit cell.


The klist file gives the k-point in cartesian fractional coordinates in 
the reciprocal lattice, not in internal coordinates .




However, after it is mapped into the reciprocal unit cell, I believe it 
is equivalent to the point "22 2 2 2 4 1.0."


No !  In cartesian coordinates the BZ does NOT go from 0 to 1 !!!

As I wrote before, the transformation is done via multiplication of the 
vector with one of the bravais matrices listed in outputkgen.



 Yet, for an FBZ klist, I
believe there shouldn't be two equivalent k points, and indeed, in 
output1, the eigenvalues of these two points are different.


So, I have been requesting if you could provide the internal coordinates 
for these two points, as well as the transformation formula. I believe 
only by doing so can my confusion be resolved.


Thank you again for your assistance.

Best regards


-- Original --
From: "A Mailing list for WIEN2k users" ;
Date: Fri, Mar 22, 2024 04:36 PM
To: "wien";
Subject: Re: [Wien] Inconsistency in kgen

In outputkgen the direct and reciprocal bravais matrices are printed.
They can be used to multiply the corresponding vectors (coordinates) and
transfer them.
For instance for B (body-centered) lattices the Bravaismatrix is:
(-1 1 1
   1 -1 1
   1 1 -1 )   times the lattice constants a,b,c.

So the first primitive lattice vector (0,0,1) looks in kartesian
coordinates as (-1,1,1) (always times a,b,c). Thus you can immediately
"see", that this vector points "outside" the conventional "cube".

In essence, this is the reason why some coordinates in carthesian
coordinates are outside the "cube" (outside (0 ... 1))

I guess, this is enough "geometry" and introduction 

Am 22.03.2024 um 09:14 schrieb balabi via Wien:
 > Dear Prof. Peter Blaha,
 >
 > I hope this message finds you well.
 >
 > I wanted to express my gratitude for your prompt reply. I truly
 > appreciate the time and effort you have taken to assist me with my query.
 >
 > However, I apologize for any misunderstanding. While I do have a grasp
 > of the concepts surrounding internal and Cartesian coordinates as
 > mentioned in your previous email, the mention of the "common
 > denominator" is new to me.
 >
 > Would it be possible for you to provide me with the formula for
 > transitioning from casename.klist to the internal coordinates within the
 > first reciprocal unit cell, as I had mentioned in my previous
 > correspondence? This information would greatly aid in clarifying my
 > understanding, particularly in relation to the following k points:
 > 22     2      2     2    4   1.0
 > and
 > 64     6      6     6    4   1.0
 > Knowing their corresponding internal coordinates would be immensely
 > helpful in resolving any confusion I may have.
 >
 > Once again, I sincerely appreciate your assistance with this matter.
 >
 > Thank you very much for your time and consideration.
 >


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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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Re: [Wien] Problem with dielectric function

[Peter Blaha]

Ok.
Next, you must look into the generated files.

case.output1up/dn  are there eigenvalues listed ?
case.scf2up/dn Ef and band ranges listed ?
case.outputopup/dn any errors, NaN, ...
$SCRATCH/case.symmaup/dn non-zero matrix elements ?
case.jointup/dnat energies above the gap some non-zero values 
should be listed

case.joint as above

Regards

Am 22.03.2024 um 12:14 schrieb Hamza BFA:

Dear Prof. P. Blaha,
emax =2.5 Ry was chosen
3000 Kpoints
here are the steps followed
emax =2.5 Ry was chosen
x lapw1 -up/dn -p
x lapw2 -fermi -up/dn -p
x optic -up/dn -p
x joint  -up/dn -p
adjoint-updan (YPdAs.joint has been created adding up+dn)
x kram
Sincerely

Le ven. 22 mars 2024 à 02:01, Hamza BFA > a écrit :


Hi,
after an optical calculation of a narrow gap semiconductor with
PBEsol functional, I obtained a zero imaginary part and a constant
real part (equal to 1) of the dielectric function.
More details :
23.2 version
init -prec 2 -numk 1500 -nohdlo -sp -b
runsp -p -ec 0.1
input files are in attachment
Do you have a solution to this problem.?
Sincerely
#YPdAs.epsilon
#
# Lorentzian broadening with gamma= 0.10  [eV]
# Im(epsilon) shifted by   0.   [eV]
# No intraband contributions added
#
# Energy [eV] Re_eps_xx     Im_eps_xx     Re_eps_zz     Im_eps_zz
#
    0.013610  0.10E+01  0.00E+00  0.10E+01  0.00E+00
    0.040820  0.10E+01  0.00E+00  0.10E+01  0.00E+00
    0.068030  0.10E+01  0.00E+00  0.10E+01  0.00E+00
    0.095240  0.10E+01  0.00E+00  0.10E+01  0.00E+00
    0.122450  0.10E+01  0.00E+00  0.10E+01  0.00E+00
    0.149660  0.10E+01  0.00E+00  0.10E+01  0.00E+00
    0.176870  0.10E+01  0.00E+00  0.10E+01  0.00E+00
    0.204090  0.10E+01  0.00E+00  0.10E+01  0.00E+00
.
.
13.265560  0.10E+01  0.00E+00  0.10E+01  0.00E+00
   13.292770  0.10E+01  0.00E+00  0.10E+01  0.00E+00
   13.319980  0.10E+01  0.00E+00  0.10E+01  0.00E+00
   13.347190  0.10E+01  0.00E+00  0.10E+01  0.00E+00
   13.374400  0.10E+01  0.00E+00  0.10E+01  0.00E+00
   13.401610  0.10E+01  0.00E+00  0.10E+01  0.00E+00
   13.428820  0.10E+01  0.00E+00  0.10E+01  0.00E+00
   13.456030  0.10E+01  0.00E+00  0.10E+01  0.00E+00
   13.483250  0.10E+01  0.00E+00  0.10E+01  0.00E+00
   13.510460  0.10E+01  0.00E+00  0.10E+01  0.00E+00
   13.537670  0.10E+01  0.00E+00  0.10E+01  0.00E+00
   13.564880  0.10E+01  0.00E+00  0.10E+01  0.00E+00


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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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Re: [Wien] Problem with dielectric function

[Hamza BFA]

Dear Prof. P. Blaha,
emax =2.5 Ry was chosen
3000 Kpoints
here are the steps followed
emax =2.5 Ry was chosen
x lapw1 -up/dn -p
x lapw2 -fermi -up/dn -p
x optic -up/dn -p
x joint  -up/dn -p
adjoint-updan (YPdAs.joint has been created adding up+dn)
x kram
Sincerely

Le ven. 22 mars 2024 à 02:01, Hamza BFA  a écrit :

> Hi,
> after an optical calculation of a narrow gap semiconductor with PBEsol
> functional, I obtained a zero imaginary part and a constant real part
> (equal to 1) of the dielectric function.
> More details :
> 23.2 version
> init -prec 2 -numk 1500 -nohdlo -sp -b
> runsp -p -ec 0.1
> input files are in attachment
> Do you have a solution to this problem.?
> Sincerely
> #YPdAs.epsilon
> #
>
> # Lorentzian broadening with gamma= 0.10  [eV]
> # Im(epsilon) shifted by   0.   [eV]
> # No intraband contributions added
> #
> # Energy [eV] Re_eps_xx Im_eps_xx Re_eps_zz Im_eps_zz
> #
>0.013610  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>0.040820  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>0.068030  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>0.095240  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>0.122450  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>0.149660  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>0.176870  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>0.204090  0.10E+01  0.00E+00  0.10E+01  0.00E+00
> .
> .
> 13.265560  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>   13.292770  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>   13.319980  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>   13.347190  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>   13.374400  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>   13.401610  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>   13.428820  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>   13.456030  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>   13.483250  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>   13.510460  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>   13.537670  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>   13.564880  0.10E+01  0.00E+00  0.10E+01  0.00E+00
>
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Re: [Wien] Inconsistency in kgen

[balabi via Wien]

Dear Prof. Peter Blaha,

Thank you very much for your reply. I apologize if I may have been a bit 
persistent, but unfortunately, the issue still persists. Your recent emails 
have been explaining concepts that I already understand, or at least, I believe 
I fully comprehend the explanations of internal coordinates and Cartesian 
coordinates you provided in those emails.

However, when I look at the klist file with my understanding, I still find 
myself confused. You mentioned that "this vector points 'outside' the 
conventional 'cube,'" and I fully understand this statement. I understand that 
Cartesian coordinates may extend beyond the 0..1 range. However, what I am 
referring to are internal coordinates. In my understanding, the point "64 6 6 6 
4 1.0" lies outside the 0..1 range of internal coordinates, which means it is 
outside the reciprocal unit cell. Therefore, in my understanding, this point 
needs to be mapped into the reciprocal unit cell.

However, after it is mapped into the reciprocal unit cell, I believe it is 
equivalent to the point "22 2 2 2 4 1.0." Yet, for an FBZ klist, I believe 
there shouldn't be two equivalent k points, and indeed, in output1, the 
eigenvalues of these two points are different.

So, I have been requesting if you could provide the internal coordinates for 
these two points, as well as the transformation formula. I believe only by 
doing so can my confusion be resolved.

Thank you again for your assistance.

Best regards











-- Original --
From: "A Mailing list for WIEN2k users" ___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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Re: [Wien] Inconsistency in kgen

[Peter Blaha]

In outputkgen the direct and reciprocal bravais matrices are printed.
They can be used to multiply the corresponding vectors (coordinates) and 
transfer them.

For instance for B (body-centered) lattices the Bravaismatrix is:
(-1 1 1
 1 -1 1
 1 1 -1 )   times the lattice constants a,b,c.

So the first primitive lattice vector (0,0,1) looks in kartesian 
coordinates as (-1,1,1) (always times a,b,c). Thus you can immediately 
"see", that this vector points "outside" the conventional "cube".


In essence, this is the reason why some coordinates in carthesian 
coordinates are outside the "cube" (outside (0 ... 1))


I guess, this is enough "geometry" and introduction 

Am 22.03.2024 um 09:14 schrieb balabi via Wien:

Dear Prof. Peter Blaha,

I hope this message finds you well.

I wanted to express my gratitude for your prompt reply. I truly 
appreciate the time and effort you have taken to assist me with my query.


However, I apologize for any misunderstanding. While I do have a grasp 
of the concepts surrounding internal and Cartesian coordinates as 
mentioned in your previous email, the mention of the "common 
denominator" is new to me.


Would it be possible for you to provide me with the formula for 
transitioning from casename.klist to the internal coordinates within the 
first reciprocal unit cell, as I had mentioned in my previous 
correspondence? This information would greatly aid in clarifying my 
understanding, particularly in relation to the following k points:

22     2      2     2    4   1.0
and
64     6      6     6    4   1.0
Knowing their corresponding internal coordinates would be immensely 
helpful in resolving any confusion I may have.


Once again, I sincerely appreciate your assistance with this matter.

Thank you very much for your time and consideration.

best regards


-- Original --
From: "A Mailing list for WIEN2k users" ;
Date: Fri, Mar 22, 2024 03:17 PM
To: "wien";
Subject: Re: [Wien] Inconsistency in kgen


Come on !

You can specify coordinates in absolute units, or in fractions of the
(reciprocal) lattice vectors.

E.g. an atom position can be given as (3.123,2.332,1.966) in units of
Ang; or as (0.5,0.5,0.5) in units  of a,b, and c.

This is exactly what is done in outputkgen.

0.0   0.0   0.25000 0.22411   0.22411   0.0
fractions of primitive rec.lattice   carthes. coord (bohr^-1)

0.25000 0.25000 0.0    2.0  2.0  0.0
fractional carth. coord    same as left, but multiplied by 8 to
     find a common denominator.



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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
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Re: [Wien] Inconsistency in kgen

[balabi via Wien]

Dear Prof. Peter Blaha,


I hope this message finds you well.


I wanted to express my gratitude for your prompt reply. I truly appreciate the 
time and effort you have taken to assist me with my query.


However, I apologize for any misunderstanding. While I do have a grasp of the 
concepts surrounding internal and Cartesian coordinates as mentioned in your 
previous email, the mention of the "common denominator" is new to me.


Would it be possible for you to provide me with the formula for transitioning 
from casename.klist to the internal coordinates within the first reciprocal 
unit cell, as I had mentioned in my previous correspondence? This information 
would greatly aid in clarifying my understanding, particularly in relation to 
the following k points:

22  2   2  2  
4 1.0
and
64  6   6  6  
4 1.0
Knowing their corresponding internal coordinates would be immensely helpful in 
resolving any confusion I may have.


Once again, I sincerely appreciate your assistance with this matter.


Thank you very much for your time and consideration.



best regards






-- Original --
From: "A Mailing list for WIEN2k users" ___
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Re: [Wien] Problem with dielectric function

[Peter Blaha]

You did not specify the steps for the optics.
Did you increase EMAX in case.in1 ???
Did you add spin-up and dn contributions after joint (see UG)

?

Am 22.03.2024 um 02:01 schrieb Hamza BFA:

Hi,
after an optical calculation of a narrow gap semiconductor with PBEsol 
functional, I obtained a zero imaginary part and a constant real part 
(equal to 1) of the dielectric function.

More details :
23.2 version
init -prec 2 -numk 1500 -nohdlo -sp -b
runsp -p -ec 0.1
input files are in attachment
Do you have a solution to this problem.?
Sincerely
#YPdAs.epsilon
#
# Lorentzian broadening with gamma= 0.10  [eV]
# Im(epsilon) shifted by   0.   [eV]
# No intraband contributions added
#
# Energy [eV] Re_eps_xx     Im_eps_xx     Re_eps_zz     Im_eps_zz
#
    0.013610  0.10E+01  0.00E+00  0.10E+01  0.00E+00
    0.040820  0.10E+01  0.00E+00  0.10E+01  0.00E+00
    0.068030  0.10E+01  0.00E+00  0.10E+01  0.00E+00
    0.095240  0.10E+01  0.00E+00  0.10E+01  0.00E+00
    0.122450  0.10E+01  0.00E+00  0.10E+01  0.00E+00
    0.149660  0.10E+01  0.00E+00  0.10E+01  0.00E+00-- 

--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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Re: [Wien] Inconsistency in kgen

[Peter Blaha]

Come on !

You can specify coordinates in absolute units, or in fractions of the 
(reciprocal) lattice vectors.


E.g. an atom position can be given as (3.123,2.332,1.966) in units of 
Ang; or as (0.5,0.5,0.5) in units  of a,b, and c.


This is exactly what is done in outputkgen.

0.0   0.0   0.25000 0.22411   0.22411   0.0
fractions of primitive rec.lattice   carthes. coord (bohr^-1)

0.25000 0.25000 0.02.0  2.0  0.0
fractional carth. coordsame as left, but multiplied by 8 to
   find a common denominator.

Am 22.03.2024 um 06:21 schrieb balabi via Wien:

Dear Prof. Peter Blaha,

Thank you so much for your reply. But I think you might have 
misunderstood me. I understand the difference between internal and 
cartesian coordinates.


Let me take for example, Let us generate 4x4x4 mesh by 'x kgen -fbz' for 
CaFe2As2 I4/mmm structure. The klist is as below:


          1         0         0         0         4  1.0 -7.0  1.5  
    0 k, div: (  4  4  4)

          2         1         1         0         4  1.0
          3         2         2         0         4  1.0
          4         3         3         0         4  1.0
          5         1         0         1         4  1.0
          6         2         1         1         4  1.0
          7         3         2         1         4  1.0
          8         4         3         1         4  1.0
          9         2         0         2         4  1.0
         10         3         1         2         4  1.0
         11         4         2         2         4  1.0
         12         5         3         2         4  1.0
         13         3         0         3         4  1.0
         14         4         1         3         4  1.0
         15         5         2         3         4  1.0
         16         6         3         3         4  1.0
         17         0         1         1         4  1.0
         18         1         2         1         4  1.0
         19         2         3         1         4  1.0
         20         3         4         1         4  1.0
         21         1         1         2         4  1.0
         22         2         2         2         4  1.0
...
...
         62         4         4         6         4  1.0
         63         5         5         6         4  1.0
         64         6         6         6         4  1.0
END

In the output from kgen, there's a block labeled "internal and cartesian 
k-vectors" which states:


   internal and cartesian k-vectors:
    0.0   0.0   0.0             0.0   0.0   0.0
    0.0   0.0   0.25000             0.22411   0.22411   0.0
    0.0   0.0   0.5             0.44822   0.44822   0.0
    0.0   0.0   0.75000             0.67233   0.67233   0.0
...
...
    0.75000   0.75000   0.0             0.67233   0.67233   0.18668
    0.75000   0.75000   0.25000             0.89644   0.89644   0.18668
    0.75000   0.75000   0.5             1.12055   1.12055   0.18668
    0.75000   0.75000   0.75000             1.34465   1.34465   0.18668
   NO. OF INEQUIVALENT K-POINTS    64

I clearly understand this "internal and cartesian k-vectors" block. The 
left three columns represent coordinates relative to reciprocal vectors, 
and the right three columns are coordinates in Cartesian, i.e., 
{x,y,z}.reciprocalVectorMatrix. All coordinates are unique and appear 
very reasonable.


However, my confusion arises with the k-list. It seems that the order of 
this block is not the same as that in the k-list file. For example, the 
second line in the k-list is:

2         1         1         0         4  1.0
I think this corresponds to internal coordinate
0.25000   0.25000   0.0
right? But this is not the 2nd line in "internal and cartesian 
k-vectors" block. Why is that?
Also, what is the relation between "internal and cartesian k-vectors" 
block and klist? Why are they in different order?


Moreover, regarding the last line in the k-list:
64         6         6         6         4  1.0
What internal coordinate does it correspond to? Given that {6,6,6} is 
outside the 4x4x4 range, should we not modulo it by 4 to get {2,2,2}, 
which corresponds to 0.5 0.5 0.5? If this is correct, then 
this 64th point is a duplication of the 22nd point in the k-list. Why, 
then, are the eigenvalues on the 22nd and 64th k points different? If 
WIEN2k is using the correct k point, it suggests my understanding is 
incorrect. Could you please provide me with a formula to convert x, y, z 
in the klist to the correct internal coordinates for this particular 
case? This would help me understand where my error lies.


Finally, in the last part of outputkgen, there is a block says
NKP,NDIV,afact           64           4           4           4
   0.500
      0.0     0.0     0.0                0.0  
0.0