[Wien] Error in wien2wannier for spin orbit coupling case
Dear Wien2Wannier developer/ experts I noticed couple of strange things in w2w . I am reporting this hoping that it will help the developers /experts to figure out the problem in w2w, especially for spin orbit coupling case, which has been floating around for a while. 1) As I reported here: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg1.html, x w2w -so works for some crystals and doesn't work at all for others. Now I found that it works for all the cases if we consider the bands starting from the lowest bands i.e. the case.inwf file should always contain bands starting from 1 but we can go to any highest band we want. But this makes the calculation really inefficient and useless. 2) While I was playing with graphene without spin orbit coupling, (actually graphite with large separation between two layers), w2w failed for parallel case but worked for serial case for both intel and gfortran compiler. But I am yet to try the serial calculation for spin orbit coupling case. I don't know if this has any connection with the error I mentioned above. I will report if I found something more on this. -- With regards Niraj Aryal Grad. Student Florida State University Tallahassee, Florida-32304 ___ 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] Parity of bands of non-symmorphic space group
Dear Wien2k developers/users,
hi,
i'm trying to calculate the parity of bands at different K-points (with
inclusion of SOC)
I used the script "$irrep -so" but it seems that space group of my system
is non-symmorphic.
also the k-point i'm interested in lies on the edge of 1st BZ
the output is as following:
"
knum = 1kname= 1
k = 0.50 0.50 0.00
The point group is D4h
16 symmetry operations in 10 classes
Table 40 on page 50 in Koster et al [7]
Table 33.4 on page 258 in Altmann et al [8]
E 2C4C2 2C2` 2C2"I 2IC4 IC2 2IC2` 2IC2"
G1+ A1g 1 1 1 1 1 1 1 1 1 1
G2+ A2g 1 1 1-1-1 1 1 1-1-1
G3+ B1g 1-1 1 1-1 1-1 1 1-1
G4+ B2g 1-1 1-1 1 1-1 1-1 1
G5+ Eg2 0-2 0 0 2 0-2 0 0
G1- A1u 1 1 1 1 1-1-1-1-1-1
G2- A2u 1 1 1-1-1-1-1-1 1 1
G3- B1u 1-1 1 1-1-1 1-1-1 1
G4- B2u 1-1 1-1 1-1 1-1 1-1
G5- Eu2 0-2 0 0-2 0 2 0 0
G6+ E1/2g 2 /20 0 0 2 /20 0 0
G7+ E3/2g 2-/20 0 0 2-/20 0 0
G6- E1/2u 2 /20 0 0-2-/20 0 0
G7- E3/2u 2-/20 0 0-2 /20 0 0
labeling of IRs can change due to choice of
symmetry axes: G3 <-> G4
Non-symmorphic crystal and k-point at the BZ surface:
IR of the space group for this k-point cannot simple
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
"
i guess now i need some way around this problem.
any help will be highly appreciated.
--
*M. Arshad Farhan*
EMMG, Physics Division
PINSTECH, Islamabad
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Re: [Wien] intra-band contribution
FYI, it is possible to insert two plasma frequencies in case.inkram, but then two "Gammas for Drude terms" are needed as well for that on the 5th line [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01671.html ]. On 6/28/2016 3:40 AM, emami seyyed amir abbas wrote: Dear users I am interested in obtaining dielectric curve as a function of energy by considering intra-band contribution for a half metal compound. I follow these steps: 1- x joint (mode=6) --- obtaining plasma frequencies for both spin up and down which is written in .ouputjoint (up/dn) 2- x joint (mode=4) 3- addjoint-updn 4- x kram (putting plasma frequencies from step 1) but in step 4, we should insert just one plasma frequency while for half metals the value of plasma frequency for spin up and dn are differnt. Now what is the appropriated value for this input. thank you in advance. ___ 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] intra-band contribution
Dear Emami Seyyed Abbas, for spin-polarised systems, you need to run the calculation twice. (Using x joint -up and x joint -dn etc.) This way, you get permittivity for up and down separately and have to add them up at the end. Yours sincerely, KV --- x --- dr. Karel Vyborny Fyzikalni ustav AV CR, v.v.i. Cukrovarnicka 10 Praha 6, CZ-16253 tel: +420220318459 On Tue, 28 Jun 2016, emami seyyed amir abbas wrote: Dear users I am interested in obtaining dielectric curve as a function of energy by considering intra-band contribution for a half metal compound. I follow these steps: 1- x joint (mode=6) --- obtaining plasma frequencies for both spin up and down which is written in .ouputjoint (up/dn) 2- x joint (mode=4) 3- addjoint-updn 4- x kram (putting plasma frequencies from step 1) but in step 4, we should insert just one plasma frequency while for half metals the value of plasma frequency for spin up and dn are differnt. Now what is the appropriated value for this input. thank you in advance. ___ 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] intra-band contribution
Dear users I am interested in obtaining dielectric curve as a function of energy by considering intra-band contribution for a half metal compound. I follow these steps: 1- x joint (mode=6) --- obtaining plasma frequencies for both spin up and down which is written in .ouputjoint (up/dn) 2- x joint (mode=4) 3- addjoint-updn 4- x kram (putting plasma frequencies from step 1) but in step 4, we should insert just one plasma frequency while for half metals the value of plasma frequency for spin up and dn are differnt. Now what is the appropriated value for this input. thank you in advance. ___ 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
