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` 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 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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Re: [Wien] Control of very small fraction of atoms in alloy
You might be interested in the concentration x study of Al1-xTix using ATAT@WIEN2k [1,2]. Unfortunately, the amadm.unileoben.ac.at website that hosted the ATAT@WIEN2k package at the link on the unsupported page [3] was shutdown after the group moved. Although, you can still view some of the content using the Wayback Machine [4]. I don't know if there are any plans by Prof. Blaha to host it on the unsupported page or if the ATAT@WIEN2k authors [5-7] plan to host it on another site. [1] http://dx.doi.org/10.1016/j.cpc.2010.01.003 [2] http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2011/Ambrosch-Draxl_cluster-expansion.pdf [3] http://www.wien2k.at/reg_user/unsupported/ [4] https://web.archive.org/web/20130202121434/http://amadm.unileoben.ac.at/codes_wien2k.html [5] http://www.mcl.at/en/forschung/atomistic-modeling/phase-stability.html [6] http://sol.physik.hu-berlin.de/ [7] http://physik.uni-graz.at/~pep/ On 8/12/2015 9:46 PM, Seongjae Cho wrote: Dear users, As an electronic device researcher, I started to run Wien2k recently. What I'm interested in is to see what really happens to the electronic structures (bandgap and extraction of carrier mobility from it, etc.) in an alloy when the fraction of one of the comprising atoms is very slightly changed, by like 1 % or below step. Maybe we can think about Si1-xGex for x = 0.015, 0.02, 0.025, etc, as an example. If I make an approach through the supper-lattice method, i.e., if I first replace one of the A atoms by a B atom and send the unit cell to many directions, it would give a very large portion itself and very large portion spacing as well. Replacement of even only 1 or 2 atoms out of 8 atoms in the diamond structure, for example, would make 12.5% and 25% atomic fraction and fraction changes. So, a simple idea that struck me was it would be really good if there might be a way to put extrinsic atoms one by one into that already made supper cell having 100 or so basis atoms. I'm wondering if this sounds good and if it is a feasible method that has been accepted in running Wien2k. But, it's an idea yet even though it is a right way. So, it will be greatly appreciated if you share some know-hows to make this happen. Thank you for your kind helps and communications in advance. - Sincerely, Seongjae. I'm a novice in this area but having a real fun with this. Thanks for the supporing group and all the other 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] Need your help
Resp Sir Laurence Marks Thank sir for the reply. *Regards* *sikander* On Thu, Aug 13, 2015 at 4:42 AM, Laurence Marks wrote: > Ti is 4+ (valence), Ni is 2+. Unless you add oxygen vacancies it will > always be metallic (degenerate semiconductor). There is nothing wrong! > > --- > Professor Laurence Marks > Department of Materials Science and Engineering > Northwestern University > http://www.numis.northwestern.edu > Corrosion in 4D http://MURI4D.numis.northwestern.edu > Co-Editor, Acta Cryst A > "Research is to see what everybody else has seen, and to think what nobody > else has thought" > Albert Szent-Gyorgi > On Aug 13, 2015 06:36, "sikander Azam" > wrote: > >> Resp. All >> I am doing calculations on TiO2, I made the super cell and doped Ni. I >> used GGA+U but when the calculations finished this give me the metallic >> nature, but using the GGA+U on TiO2 I got the almost 3.0 eV band. >> Please help me in this regards >> sikander >> > > ___ > 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] Need your help
Ti is 4+ (valence), Ni is 2+. Unless you add oxygen vacancies it will always be metallic (degenerate semiconductor). There is nothing wrong! --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi On Aug 13, 2015 06:36, "sikander Azam" wrote: > Resp. All > I am doing calculations on TiO2, I made the super cell and doped Ni. I > used GGA+U but when the calculations finished this give me the metallic > nature, but using the GGA+U on TiO2 I got the almost 3.0 eV band. > Please help me in this regards > sikander > ___ 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] Need your help
Resp. All I am doing calculations on TiO2, I made the super cell and doped Ni. I used GGA+U but when the calculations finished this give me the metallic nature, but using the GGA+U on TiO2 I got the almost 3.0 eV band. Please help me in this regards sikander ___ 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] 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 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 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 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] 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 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 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 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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Re: [Wien] Control of very small fraction of atoms in alloy
13.08.2015 06:46, Seongjae Cho пишет: So, a simple idea that struck me was it would be really good if there might be a way to put extrinsic atoms one by one into that already made supper cell having 100 or so basis atoms. Yes, this is a right way. With large supercells you should check, with a higher attention, a convergence of the calculation over calculational parameters (Rkmax, N k-points), over the values you want to study. Making calc parameters higher increases calculational time, so you should find a compromise between accuracy and the time. Best way is, first, to make a calcuation with lower parameters, then to increase them, and so forth. The accuracy, that you need to chose, depends strongly on your task. There is a huge set of papers made under WIEN2k http://www.wien2k.at/papers/index.html You can find there studies that may be compared with your task. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 432045(office), 722529(Fax) E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office) lyuk...@gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://ftiudm.ru/content/view/25/103/lang,english/ -- ___ 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
