Re: [Wien] Inconsistency in kgen
Dear Prof. Peter Blaha, I am deeply grateful for your assistance.I have finally understood the 'klist' by examining the 'klist_band' generated by xcrysden. It turns out that the coordinates within the 'klist' are referenced to the conventional reciprocal basis rather than the primitive reciprocal basis. best regards --Original-- From: "A Mailing list for WIEN2k users" 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.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.at WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at - ___ 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___ 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
Re: [Wien] Inconsistency in kgen
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 SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Inconsistency in kgen
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" ___ 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
Re: [Wien] Inconsistency in kgen
Dear Prof. Peter Blaha, Sorry again, the format of the file content looks really weird when it appears in the mail archive. I don't know what's going on. I've attached two files here. best regards I4mmm.klist Description: Binary data I4mmm.outputkgen Description: Binary data ___ 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
Re: [Wien] Inconsistency in kgen
Dear Prof. Peter Blaha,
Sorry for the wrong format of previous email. I hope this email is fine.
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:
10
00
4 1.0 -7.0 1.5
0 k, div: ( 4 4 4)
21
10
4 1.0
32
20
4 1.0
43
30
4 1.0
51
01
4 1.0
62
11
4 1.0
73
21
4 1.0
84
31
4 1.0
92
02
4 1.0
103
12
4 1.0
114
22
4 1.0
125
32
4 1.0
133
03
4 1.0
144
13
4 1.0
155
23
4 1.0
166
33
4 1.0
170
11
4 1.0
181
21
4 1.0
192
31
4 1.0
203
41
4 1.0
211
12
4 1.0
222
22
4 1.0
...
...
624
46
4 1.0
635
56
4 1.0
646
66
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:
211
04 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:
6466
64 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 0.0
0.25000 0.25000
0.0
2.0 2.0 0.0
0.5 0.5
0.0
4.0 4.0 0.0
0.75000 0.75000
0.0
6.0 6.0 0.0
...
...
0.75000 0.75000
1.5
6.0 6.0 12.0
1.0 1.0
1.5
8.0 8.0 12.0
1.25000 1.25000
1.5
10.0 10.0 12.0
1.5 1.5
1.5
12.0 12.0 12.0
The left three columns is just 2nd,3rd,4th column of klist divided by 4, but
what is the meaning of the right 3 columns?
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
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Inconsistency in kgen
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:
10
00
4 1.0 -7.0 1.5
0 k, div: ( 4 4 4)
21
10
4 1.0
32
20
4 1.0
43
30
4 1.0
51
01
4 1.0
62
11
4 1.0
73
21
4 1.0
84
31
4 1.0
92
02
4 1.0
103
12
4 1.0
114
22
4 1.0
125
32
4 1.0
133
03
4 1.0
144
13
4 1.0
155
23
4 1.0
166
33
4 1.0
170
11
4 1.0
181
21
4 1.0
192
31
4 1.0
203
41
4 1.0
211
12
4 1.0
222
22
4 1.0
...
...
624
46
4 1.0
635
56
4 1.0
646
66
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:
211
04 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:
6466
64 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 0.0
0.25000 0.25000
0.0
2.0 2.0 0.0
0.5 0.5
0.0
4.0 4.0 0.0
0.75000 0.75000
0.0
6.0 6.0 0.0
...
...
0.75000 0.75000
1.5
6.0 6.0 12.0
1.0 1.0
1.5
8.0 8.0 12.0
1.25000 1.25000
1.5
10.0 10.0 12.0
1.5 1.5
1.5
12.0 12.0 12.0
The left three columns is just 2nd,3rd,4th column of klist divided by 4, but
what is the meaning of the right 3 columns?
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
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Inconsistency in kgen
Dear Prof. Peter Blaha,
Thank you very much for your new fix.
I have another question. When we generate an fbz 10x10x10 non-shifted kmesh for
CaFe2As2, the klist file contains 1000 points. However, many of these points
fall outside the 10x10x10 range. For example, the 560th point is listed as "14
14 10".
I guess applying the modulo operation by 10 is necessary, so "14 14 10" would
be equivalent to "4 4 0," correct? However, when I apply modulo to all
k-points, I find that many k-points are missing (e.g., {0,0,1}, {0,0,3}) and
duplicated (in terms of modulo).
Why is this happening? In the context of the FBZ, shouldn't the klist file
contain 1000 unique k-points?
Specifically, the 556th k-point is "10 10 10," which should be equivalent to "0
0 0" according to modulo. However, I checked the "0 0 0" k-point in output1
file has different eigenvalues compared to the 556th "10 10 10" k-point. I am
confused by this discrepancy. Which k point "10 10 10" really refers? Please
help. Thank you very much.
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
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Inconsistency in kgen
Dear Prof. Peter Blaha, I think I found another issue with kgen -1 mode especially concerned with I4/mmm symmetry. As previously mentioned, the '-1' mode of kgen generates uneven k divisions, as you rightly pointed out. However, I've observed potential issues with the weight of the uneven k mesh, particularly in the context of I4/mmm symmetry (and possibly other symmetries as well). This discrepancy appears to lead to inaccuracies in determining the Fermi energy. Here is how I benchmarked: 1. run_lapw -p till converge for CaFe2As2 and 10 10 10 shift kmesh. save_lapw -d scf 2. x kgen generate 9 9 9 non shifted mesh | x lapw1 -p; x lapw2 -p -fermi | get Ef=0.5076760931 3. x kgen generate 9 9 13 non shifted mesh | x lapw1 -p; x lapw2 -p -fermi | get Ef=0.5028504280 2. x kgen -fbz generate full 9 9 9 non shifted mesh | x lapw1 -p; x lapw2 -p -fermi | get Ef=0.5076760047 3. x kgen -fbz generate full 9 9 13 non shifted mesh | x lapw1 -p; x lapw2 -p -fermi | get Ef=0.5077417577 You can observe the significant difference in the Ef obtained from the 9 9 13 kmesh in the irreducible Brillouin zone (IBZ). However, the Ef calculated from the full Brillouin zone (FBZ) using the same mesh appears normal. Consequently, I suspect there may be an issue with the weight of k-points in the 9 9 13 mesh generated by your modified kgen.On the other hand, equal division kmesh 9 9 9 gives consistent Ef for both ibz and fbz. What is more, for 9 9 13 IBZ kmesh, when viewing fermi surface. xcrysden 1.6.2 gives error. xcrysden 1.5.60 gives completely wrong fermi surface. Please help, thank you very much! best regards --Original-- From: "A Mailing list for WIEN2k users" 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. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email:peter.bl...@tuwien.ac.at WWW:http://www.imc.tuwien.ac.at; WIEN2k:http://www.wien2k.at - ___ 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.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.at WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at - ___ 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___ 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
Re: [Wien] Inconsistency in kgen
Dear Prof. Peter Blaha, Thank you so much! It works! best regards --Original-- From: "A Mailing list for WIEN2k users" 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. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email:peter.bl...@tuwien.ac.at WWW:http://www.imc.tuwien.ac.at; WIEN2k:http://www.wien2k.at - ___ 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.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.at WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at - ___ 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___ 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
Re: [Wien] Inconsistency in kgen
DearProf. Peter Blaha Thank you so much for your reply! But I can not find your attachment of bravai.f.gz best regards --Original-- From: "A Mailing list for WIEN2k users" 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. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email: peter.bl...@tuwien.ac.at WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at -___ 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
