[Wien] x w2w error in WIEN2k.14
Yue-Wen Fang
yuewen.fang at gmail.com
Thu Oct 29 10:25:46 CET 2015
Hi, Peter adn Elias,
Thanks for your clear answer to my questions. In my last email, the energy
window should be 1 eV below the fermi level as you said. Besides, I should
point out that there is an improper statement in my previous email. For the
4-atom CoO, the dominant electronic states between [-1 eV : Fermi level]
are mostly composed by Co: dx2y2, dxy, as well as px and py of oxygen.
Yes, the file I searched was case.scf2up. Thanks for your PS.
I am encountering another question in the case of 4-atom CoO. To say in
detail, if I input too many projections (eg. 7 projections) in the step of
"init_w2w", the program would crash and say that "write_inwf: too many
projections, 7 > 6". How can I add more bands to projections?
Bests
Fang
2015-10-29 15:33 GMT+08:00 Peter Blaha <pblaha at theochem.tuwien.ac.at>:
> The :BANxxx label in case.scf shows the bands "around EF" and these
> energies are given in Ry.
> Apparently there are 21 bands occupied up to EF (seen by the occupation in
> the last column and EF is about 0.587 Ry.
> The two bands you are looking for are probably band 20 and 21, ranging
> from 0.507-0.587 Ry (= 1 eV below EF, not 2 eV as you wrote ??)
> You can see in addition, that there is a "small" overlap with band 19, so
> you have to care about entanglement.
>
> PS: I hope you searched in case.scf2up, not scf2 !
>
> On 10/29/2015 05:46 AM, Yue-Wen Fang wrote:
>
>> Hello again, Elias and other friends
>>
>> I calculated the band structure of 4-atom CoO with G-type
>> antiferromagnetism, the band structure seems good with GGA+U (U ~ 2 eV).
>> I also got from band that in the energy range *[-2 eV : Fermi level]*,
>> dx2-y2 and dxy dominates the main features of band structure. I thus
>> wanted to use these bands to construct WF. However, after "grep :BAN
>> case.scf2", it gave the information (I wrote the last lines here):
>>
>> ........................
>> .......................
>> coo.scf::BAN00024: 24 0.790387 0.836548 0.00000000
>> coo.scf::BAN00025: 25 0.811439 1.289508 0.00000000
>> coo.scf::BAN00026: 26 0.953500 1.322838 0.00000000
>> coo.scf::BAN00011: 11 0.116011 0.182452 1.00000000
>> coo.scf::BAN00012: 12 0.130433 0.323401 1.00000000
>> coo.scf::BAN00013: 13 0.169557 0.378686 1.00000000
>> coo.scf::BAN00014: 14 0.178094 0.378686 1.00000000
>> coo.scf::BAN00015: 15 0.285174 0.384151 1.00000000
>> coo.scf::BAN00016: 16 0.379300 0.440858 1.00000000
>> coo.scf::BAN00017: 17 0.379300 0.453203 1.00000000
>> coo.scf::BAN00018: 18 0.437305 0.505464 1.00000000
>> coo.scf::BAN00019: 19 0.457343 0.518077 1.00000000
>> coo.scf::BAN00020: 20 0.507264 0.554418 1.00000000
>> coo.scf::BAN00021: 21 0.512462 0.586689 1.00000000
>> coo.scf::BAN00022: 22 0.663287 0.710297 0.00000000
>> coo.scf::BAN00023: 23 0.746379 0.821607 0.00000000
>> coo.scf::BAN00024: 24 0.790501 0.836505 0.00000000
>> coo.scf::BAN00025: 25 0.811555 1.289596 0.00000000
>> coo.scf::BAN00026: 26 0.953592 1.322888 0.00000000
>>
>> Personally, I think *this file didn't show me the which bands span in
>> the energy range [-2 eV : Fermi level].* The calculations (in previous
>> emails) two days ago printed the band indices in valence bands in the
>> case.scf files, but this time it was not. I know that I can find the
>> requested information from band.agr files, but this option slows down my
>> jobs. My question is how to find the band index in the interested energy
>> windows in a faster way*?* I also wander what rules WIEN2k code depends
>> on to print the information of band indices in specific energy windows
>> in case.scf* files?
>>
>> With my best regards
>> Fang
>>
>> 2015-10-27 21:33 GMT+08:00 Yue-Wen Fang <yuewen.fang at gmail.com
>> <mailto:yuewen.fang at gmail.com>>:
>>
>> Hi, Elias,
>>
>> Thank's for your instructions. I'll try to use these commands to
>> find the hoppings.
>>
>>
>> Many thanks
>> Fang
>>
>>
>> 2015-10-27 21:20 GMT+08:00 Elias Assmann <elias.assmann at gmail.com
>> <mailto:elias.assmann at gmail.com>>:
>>
>> On 10/27/2015 02:04 PM, Yue-Wen Fang wrote:
>> > For the hoping
>> > integral, I reviewed the content of case_hr.dat, it contains
>> much data,
>> > how could I find hopping between different orbitals?
>>
>> The file ‘case_hr.dat’ contains seven columns: the displacement
>> R, the
>> WF indices i and j, and the complex hopping amplitude H_ij(R):
>> Rx Ry Rz i j Re Im
>>
>> I usually just use ‘grep’ to filter out specific hoppings, e.g.
>>
>> $ grep case_hr.dat -e '^ +0 +0 +0'
>>
>> for the local terms, or
>>
>> $ grep case_hr.dat -Ee '^ +[-0-9]+ +[-0-9]+ +[-0-9]+ +([0-9]+)
>> +\1 '
>>
>> for the diagonal (i=j) terms.
>>
>> --
>> Elias Assmann
>> Institute of Theoretical and Computational Physics
>> TU Graz ⟨https://itp.tugraz.at/⟩
>>
>>
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>>
>>
>> --
>>
>> ------------------------------------------------------------------------------------------------------------
>> Yue-Wen FANG, PhD candidate
>> East China Normal University <http://english.ecnu.edu.cn/>
>>
>>
>>
>>
>>
>>
>> --
>>
>> ------------------------------------------------------------------------------------------------------------
>> Yue-Wen FANG, PhD candidate
>> East China Normal University <http://english.ecnu.edu.cn/>
>>
>>
>>
>>
>>
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> --
>
> P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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--
------------------------------------------------------------------------------------------------------------
Yue-Wen FANG, PhD candidate
East China Normal University <http://english.ecnu.edu.cn/>
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