Re: [Wien] Inconsistency in kgen
Hi,
No, you should not modify the kmesh.
The k-vectors are generated in the primitive (non-orthogonal) basis, but
transformed afterwards to carthesian coordinates.
By this operation, some of the k-points may obtain values larger than one.
Note, that in carthesian coordinates, the BZ does not go from 0-1 in
kx,ky,kz.
You also noted that (0,0,0) yields different eigenvalues than (1,1,1).
Am 21.03.2024 um 04:39 schrieb balabi via Wien:
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" ;
*Date:* Wed, Mar 20, 2024 05:48 AM
*To:* "wien";
*Subject:* Re: [Wien] Inconsistency in kgen
Hi,
Yes, my fix was not correct. The bct and bco lattices are special cases
and are also discussed in literature.
While the direct lattice vectors in bct have all the same length, the
reciprocal lattice is face-centered tetragonal and thus they have
different length. Nevertheless as far as I understand it is usually
recommended to use the same divisions of them, when constructing a
k-mesh. This was also enforced in WIEN2k, only the recent addition of
specifying a delta-k was breaking this, but led to wrong multiplicities.
The algorithm for finding the multiplicity does not work for bct, when
the divisions are not the same.
The present fix is to go back to the original bravai.f and use the new
basdiv.f, which enforces equal k-divisions in the bct/bco case.
Thanks for checking.
Peter Blaha
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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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[Wien] Chern Number calculation
Hello experts, This is regarding Chern Number calculation of a material. As mentioned in the article "https://doi.org/10.48550/arXiv.2303.16306; I have done the procedures smoothly for calculating wcc but whenever I try to calculate the Chern Number using Chern.py script I got the following error message: Traceback (most recent call last): File "/home/bisharma/WIEN2k/InP/CherN.py", line 120, in raise ValueError(f'The values for i_band, s_band, n_1 and n_2 should be positive.') ValueError: The values for i_band, s_band, n_1 and n_2 should be positive. Though I have tried with changing the i_band and f_band and discritization, but I got the same error message. Looking forward for possible solutions. Thank You ___ 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"
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[Wien] Problem with dielectric function
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 YPdAs.inop Description: Binary data YPdAs.injoint Description: Binary data YPdAs.inkram 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" ___
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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
