Re: [Wien] question on irrep (irreducible representation)calculation
Since I'm interested in the parity(+/-) on the high symmetric points, shifting k-vectors arbitrarily from those points will not gonna help in my case. I checked the structure by grep PGBSYM *, and turns out that it is a nonsymmorphic structure. Can you give me another idea/trick to investigate parities instead of coding the irrep part of WIEN2k directly? Also I still don't get why the result is differenton R,Z,T pointsdepending on the different bandpaths.Sincerely,Nam 원본 메일 내용 보낸 사람 : "Gavin Abo"gs...@crimson.ua.edu받는 사람 : "A Mailing list for WIEN2k users" wien@zeus.theochem.tuwien.ac.at메일 제목 : Re: [Wien] question on irrep (irreducible representation)calculation보낸 날짜 : Thu, 13 Aug 2015 19:26:49 -0600
Yes, the "WILL BE IMPLEMENTED" message
in your email seems to clearly indicate that the more complicated
group theory is still not implemented in WIEN2k 14.2 [
http://www.wien2k.at/reg_user/limitations/ ].
For a non-spin polarized calculation with spin-orbit, I think you
can still find whether it is non-symmorphic or not by checking the
case.outputs file since the symmetry is not changed in the struct
file by initso [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08031.html
], and you could try the shifting of k-vectors trick [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08217.html
].
On 8/13/2015 3:23 AM, 남태식 wrote:
Hi. I'm
using WIEN2k_14.2 version and have probelm on irrep
(irreducible representation) calculation.
My
system is CeFe2Al10 with spacegroup #63 (Cmcm).
I
implemented scf cycle, with spin-orbit coupling (init_lapw
and initso_lapw) spin non-polarized, and plotted band
with bandpathZ-R-S-GAMMA-Z-T-Y-GAMMA. When I tried to
! compile irrep calculation by x -irrep -so -p command (I
implemented with parallel job), some of the symmetric
points-Z,R,Tgives the result like below incase.outputirso_1
file
knum
= 1 kname= Z
k =
0.00 0.00 0.50
The point group is D2h
8 symmetry operations in 8 classes
Table 23 on page 39 in Koster et al [7]
Table 31.4 on page 247 in Altmann et al [8]
E C2 C2` C2" I IC2 IC2` IC2"
nbsp;G1+ A1g 1 1 1 ! nbsp; 1
1 1 1 1
G2+ B3g 1 -1 1 -1 1 -1 1 -1
G3+ B1g 1 1 -1 -1 1 1 -1 -1
G4+ B2g 1 -1 -1 1 1 -1 -1 1
G1- A1u 1 1 1 1 -1 -1 ! -1 -1
G2- B3u 1 -1 1 -1 -1 1 -1 1
G3- B1u 1 1 -1 -1 -1 -1 1 1
G4- B2u 1 -1 -1 1 -1 1 1 -1
G5+ E1/2g 2 0 0 0 2 ! ; 0 0
0
G5- E1/2u 2 0 0 0 -2 0 0 0
labeling of IRs can change due to choice of
symmetry axes: G2 - G3 - G4
Non-symmorphic crystal and k-point at the BZ surface:
IR of the space group for this k-point cannot simpl! e
be expressed as IR of the corresponding point group
times a phase factor, since exp(-i*k(Ri*tj-tj)) not 1
for all pair of {Ri|ti} and {Rj|tj}.
WILL BE IMPLEMENTED
*
**!
*
When I takeGAMMA-Y-F0-S-GAMMA-Z-T-G0-R-Z bandpath, there was no
result like this one in R,Z,T point. I wonder why I have
this kind of result in certain bandpath (Z-R-S-GAMMA-Z-T-Y-GAMMA) although the
parity or irrep resultimplemented on symmetric pointshouldn't
depend on the bandpath. Isn't the latest version of WIEN2k
can't implement irrep calculation onNon-symmorphic
crystal? Is this structre non-symmorphic crystal?
Importantly, why this discrepancy in irrep result
happens between two different bandpaths?
Many
thanks!
Nam
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[Wien] question on irrep (irreducible representation) calculation
Hi. I'm using WIEN2k_14.2 version and have probelm on irrep (irreducible representation) calculation.My system is CeFe2Al10 with spacegroup #63 (Cmcm).I implemented scf cycle, with spin-orbit coupling (init_lapw and initso_lapw) spin non-polarized, and plotted band with bandpathZ-R-S-GAMMA-Z-T-Y-GAMMA. When I tried to !
compile irrep calculation by x -irrep -so -p command (I implemented with parallel job), some of the symmetric points-Z,R,Tgives the result like below incase.outputirso_1 fileknum = 1 kname= Zk = 0.00 0.00 0.50 The point group is D2h 8 symmetry operations in 8 classes Table 23 on page 39 in Koster et al [7] Table 31.4 on page 247 in Altmann et al [8] E C2 C2` C2" I IC2 IC2` IC2" &
nbsp;G1+ A1g 1 1 1 &!
nbsp; 1 1 1 1 1 G2+ B3g 1 -1 1 -1 1 -1 1 -1 G3+ B1g 1 1 -1 -1 1 1 -1 -1 G4+ B2g 1 -1 -1 1 1 -1 -1 1 G1- A1u 1 1 1 1 -1 -1 !
-1 -1 G2- B3u 1 -1 1 -1 -1 1 -1 1 G3- B1u 1 1 -1 -1 -1 -1 1 1 G4- B2u 1 -1 -1 1 -1 1 1 -1 G5+ E1/2g 2
0 0 0 2 !
; 0 0 0 G5- E1/2u 2 0 0 0 -2 0 0 0 labeling of IRs can change due to choice of symmetry axes: G2 - G3 - G4 Non-symmorphic crystal and k-point at the BZ surface: IR of the space group for this k-point cannot simpl!
e be expressed as IR of the corresponding point group times a phase factor, since exp(-i*k(Ri*tj-tj)) not 1 for all pair of {Ri|ti} and {Rj|tj}. WILL BE IMPLEMENTED*
**!
*When I takeGAMMA-Y-F0-S-GAMMA-Z-T-G0-R-Z bandpath, there was no result like this one in R,Z,T point. I wonder why I have this kind of result in certain bandpath (Z-R-S-GAMMA-Z-T-Y-GAMMA) although the parity or irrep resultimplemented on symmetric pointshouldn't depend on the bandpath. Isn't the latest version of WIEN2k can't implement irrep calculation onNon-symmorphic crystal? Is this structre non-symmorphic crystal? Importantly, why this discrepancy in irrep result happens between two different bandpaths?Many thanks!Nam
___
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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] question on irrep (irreducible representation) calculation
Hi. I'm using WIEN2k_14.2 version and have probelm on irrep (irreducible representation) calculation.My system is CeFe2Al10 with spacegroup #63 (Cmcm).I implemented scf cycle, with spin-orbit coupling (init_lapw and initso_lapw) spin non-polarized, and plotted band with bandpathZ-R-S-GAMMA-Z-T-Y-GAMMA. When I tried to !
compile irrep calculation by x -irrep -so -p command (I implemented with parallel job), some of the symmetric points-Z,R,Tgives the result like below incase.outputirso_1 fileknum = 1 kname= Zk = 0.00 0.00 0.50 The point group is D2h 8 symmetry operations in 8 classes Table 23 on page 39 in Koster et al [7] Table 31.4 on page 247 in Altmann et al [8] E C2 C2` C2" I IC2 IC2` IC2" &
nbsp;G1+ A1g 1 1 1 &!
nbsp; 1 1 1 1 1 G2+ B3g 1 -1 1 -1 1 -1 1 -1 G3+ B1g 1 1 -1 -1 1 1 -1 -1 G4+ B2g 1 -1 -1 1 1 -1 -1 1 G1- A1u 1 1 1 1 -1 -1 !
-1 -1 G2- B3u 1 -1 1 -1 -1 1 -1 1 G3- B1u 1 1 -1 -1 -1 -1 1 1 G4- B2u 1 -1 -1 1 -1 1 1 -1 G5+ E1/2g 2
0 0 0 2 !
; 0 0 0 G5- E1/2u 2 0 0 0 -2 0 0 0 labeling of IRs can change due to choice of symmetry axes: G2 - G3 - G4 Non-symmorphic crystal and k-point at the BZ surface: IR of the space group for this k-point cannot simpl!
e be expressed as IR of the corresponding point group times a phase factor, since exp(-i*k(Ri*tj-tj)) not 1 for all pair of {Ri|ti} and {Rj|tj}. WILL BE IMPLEMENTED*
**!
*When I takeGAMMA-Y-F0-S-GAMMA-Z-T-G0-R-Z bandpath, there was no result like this one in R,Z,T point. I wonder why I have this kind of result in certain bandpath (Z-R-S-GAMMA-Z-T-Y-GAMMA) although the parity or irrep resultimplemented on symmetric pointshouldn't depend on the bandpath. Isn't the latest version of WIEN2k can't implement irrep calculation onNon-symmorphic crystal? Is this structre non-symmorphic crystal? Importantly, why this discrepancy in irrep result happens between two different bandpaths?Many thanks!Nam
___
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Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] question on irrep (irreducible representation) calculation
Yes, the WILL BE IMPLEMENTED message in your email seems to clearly
indicate that the more complicated group theory is still not implemented
in WIEN2k 14.2 [ http://www.wien2k.at/reg_user/limitations/ ].
For a non-spin polarized calculation with spin-orbit, I think you can
still find whether it is non-symmorphic or not by checking the
case.outputs file since the symmetry is not changed in the struct file
by initso [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08031.html
], and you could try the shifting of k-vectors trick [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08217.html
].
On 8/13/2015 3:23 AM, 남태식 wrote:
Hi. I'm using WIEN2k_14.2 version and have probelm on irrep
(irreducible representation) calculation.
My system is CeFe2Al10 with spacegroup #63 (Cmcm).
I implemented scf cycle, with spin-orbit coupling (init_lapw and
initso_lapw) spin non-polarized, and plotted band with bandpath
Z-R-S-GAMMA-Z-T-Y-GAMMA. When I tried to ! compile irrep calculation
by x -irrep -so -p command (I implemented with parallel job), some of
the symmetric points-Z,R,T gives the result like below in
case.outputirso_1 file
knum = 1kname= Z
k = 0.00 0.00 0.50
The point group is D2h
8 symmetry operations in 8 classes
Table 23 on page 39 in Koster et al [7]
Table 31.4 on page 247 in Altmann et al [8]
EC2C2` C2I IC2 IC2` IC2
nbsp;G1+ A1g 1 1 1 ! nbsp; 1 1 1 1 1
G2+ B3g 1-1 1-1 1-1 1-1
G3+ B1g 1 1-1-1 1 1-1-1
G4+ B2g 1-1-1 1 1-1-1 1
G1- A1u 1 1 1 1-1-1! -1-1
G2- B3u 1-1 1-1-1 1-1 1
G3- B1u 1 1-1-1-1-1 1 1
G4- B2u 1-1-1 1-1 1 1-1
G5+ E1/2g 2 0 0 0 2! ; 0 0 0
G5- E1/2u 2 0 0 0-2 0 0 0
labeling of IRs can change due to choice of
symmetry axes: G2 - G3 - G4
Non-symmorphic crystal and k-point at the BZ surface:
IR of the space group for this k-point cannot simpl! e
be expressed as IR of the corresponding point group
times a phase factor, since exp(-i*k(Ri*tj-tj)) not 1
for all pair of {Ri|ti} and {Rj|tj}.
WILL BE IMPLEMENTED
*
**! *
When I take GAMMA-Y-F0-S-GAMMA-Z-T-G0-R-Z bandpath, there was no
result like this one in R,Z,T point. I wonder why I have this kind of
result in certain bandpath (Z-R-S-GAMMA-Z-T-Y-GAMMA) although the
parity or irrep result implemented on symmetric point shouldn't depend
on the bandpath. Isn't the latest version of WIEN2k can't implement
irrep calculation on Non-symmorphic crystal? Is this structre
non-symmorphic crystal? Importantly, why this discrepancy in irrep
result happens between two different bandpaths?
Many thanks!
Nam
___
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Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
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