[Wien] Inconsistency in kgen
balabi
balabi at qq.com
Mon Mar 11 13:26:16 CET 2024
Dear Prof. 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" <peter.blaha at tuwien.ac.at>;
Date: Mon, Mar 11, 2024 04:03 PM
To: "wien"<wien at zeus.theochem.tuwien.ac.at>;
Subject: Re: [Wien] Inconsistency in kgen
Hi,
Thank you very much for your report. I can confirm the problem.
Both, for bct and bco lattices (body-centered tetragonal or orthorhombic) kgen enforced in default modes equal divisions of the reciprocal lattice vectors (as it should be for bcc). This was not a good choice and the selection made by option "-1" (mesh density in bohr^-1) is correct.
I attach a modified bravai.f.gz file, which should be copied and unziped in SRC_kgen, then recompiled (make; cp kgen ..).
PS: The prevous setting was not a problem if your k-mesh is converged (besides the larger computational effort), but may lead to extra inaccuracy for non-converged meshes.
Peter Blaha
Am 10.03.2024 um 14:48 schrieb 巴拉比 via Wien:
Dear wien2k developers and users,
I am using wien2k 23.2 and working with CaFe2As2 structure which has I4/mmm symmetry. I am trying to generate klist using kgen. The kgen has several mode:
the 1st mode is to specify k-mesh density
NUMBER OF K-POINTS IN WHOLE CELL: (0 for 3 divisions of K, -1 for delta-K)
-1
length of reciprocal lattice vectors (bohr^-1): 0.898 0.898 1.203
Specify density of k-mesh in bohr^-1:
0.2
Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
0
17 k-points generated, ndiv= 5 5 7
delta-K (bohr^-1): 0.1796 0.1796 0.1719
KGEN ENDS
0.004u 0.016s 1:03.31 0.0% 0+0k 0+88io 0pf+0w
As you can see, the ndiv=5 5 7
The 2nd mode is to specify number of k points
NUMBER OF K-POINTS IN WHOLE CELL: (0 for 3 divisions of K, -1 for delta-K)
1000
length of reciprocal lattice vectors (bohr^-1): 0.898 0.898 1.203
Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
0
102 k-points generated, ndiv= 10 10 10
delta-K (bohr^-1): 0.0898 0.0898 0.1203
KGEN ENDS
0.026u 0.003s 0:09.41 0.2% 0+0k 0+344io 0pf+0w
as you can see unlike -1 mode, the ndiv=10 10 10 which is even.
The 3rd mode is to specify ndiv explicitly, and here comes the problem
NUMBER OF K-POINTS IN WHOLE CELL: (0 for 3 divisions of K, -1 for delta-K)
0
length of reciprocal lattice vectors (bohr^-1): 0.898 0.898 1.203
Specify 3 mesh-divisions (n1,n2,n3):
5,5,7
Lattice symmetry requires equal mesh in x and z direction
Specify 3 mesh-divisions (n1,n2,n3):
If I set ndiv as 5 5 7 as -1 mode. It just does not work. kgen insists equal mesh on x and z. So I must input even ndiv like 5 5 5.
So the current issue is why the ndiv obtained with the -1 mode in kgen is not uniform for the CaFe2As2 system, whereas ndiv obtained with the k-point mode is uniform, and using the 0 mode, it's impossible to set non-uniform ndiv at all？
finally, I am attaching the struct file of CaFe2As2 as below
blebleble
B LATTICE,NONEQUIV.ATOMS: 3 139 I4/mmm
RELA
7.383336 7.383336 21.922849 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT=-2
Ca1 NPT= 781 R0=0.00005000 RMT= 2.50000 Z: 20.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.50000000 Y=0.00000000 Z=0.25000000
MULT= 2 ISPLIT=-2
-2: X=0.00000000 Y=0.50000000 Z=0.25000000
Fe1 NPT= 781 R0=0.00005000 RMT= 2.28 Z: 26.0
LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000
0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.00000000 Y=0.00000000 Z=0.63490625
MULT= 2 ISPLIT=-2
-3: X=0.00000000 Y=0.00000000 Z=0.36509375
As1 NPT= 781 R0=0.00005000 RMT= 2.17 Z: 33.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
16 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
1
-1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
2
0-1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.00000000
3
0 1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
4
-1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
5
1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
6
0 1 0 0.00000000
1 0 0 0.00000000
0 0-1 0.00000000
7
0-1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
8
-1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
9
1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
10
0 1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
11
0-1 0 0.00000000
1 0 0 0.00000000
0 0-1 0.00000000
12
1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
13
-1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
14
0-1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
15
0 1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.00000000
16
best regards
_______________________________________________ Wien mailing list Wien at 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: +43-158801165300 Email: peter.blaha at tuwien.ac.at WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at -------------------------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20240311/cae1fe74/attachment.htm>
More information about the Wien
mailing list