[Wien] Calculating x kram with intra-band contribution
Chukwuemeka Okoye
cmi.okoye at unn.edu.ng
Sun Aug 9 22:29:40 CEST 2020
x kram ran well with this abc.inkram
0.1 Gamma: broadening of interband spectrum
0.0 energy shift (scissors operator)
1 add intraband contributions? yes/no: 1/0
4.149 0.00 plasma frequencies (from joint, opt 6)
0.20 0. Gammas for Drude terms
I have used 0.0 for the second plasma freq. and Gamma (because the down
spin channel is semiconducting). I hope this is correct!
Unfortunately, columns 2 and column 3 of the output *epsilon appears not to
be correct. Columns 4 and 5 of are correctly
Re_eps and Im_eps respectively. This is version 18.2. As pointed out by
Prof. Gavin Abo this has been corrected in version 19.1
Thank you all so much. You have solved my problem.
CMI Okoye
*------------------------------Chukwuemeka M I Okoye*
*Department of Physics and Astronomy,*
*University of Nigeria, *
*Nsukka, Enugu State,*
*Nigeria*
Telephone: +234 7038766990
E-mail: cmi.okoye at unn.edu.ng
On Sun, Aug 9, 2020 at 6:13 PM Gavin Abo <gsabo at crimson.ua.edu> wrote:
> It is recommended to use WIEN2k 19.2 rather than the 18.2 that you are
> using. As you should see on the WIEN2k updates page [
> http://susi.theochem.tuwien.ac.at/reg_user/updates/ ], there was a bug
> (possibly a very important one) found in the joint program for optical
> calculations for WIEN2k versions prior to WIEN2k 19.1. For which you see
> the problem was corrected under WIEN2k 19.1:
>
> *SRC_joint: joint.f (fix for wrong sign of Re-xy,Re_xz,Re_yz components.
> Thanks to Jaroslav Hamrle for reporting the problem.*
>
> You have to run your own test cases to see what the program accepts, but
> it might be that you have to run switch 6 for both "x joint -up" and "x
> joint -dn" for kram for it to work correctly after previously having ran
> addjoint-updn.
>
> The number of drude terms you have is important:
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01102.html
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01671.html
>
> http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/optic_handout.pdf
>
> The problems might be that you have three drude terms "0.1 0.1 0.3" with
> NUMBER OF COLUMNS set to 2 instead of 3 for each of your drude terms in
> case.injoint but only have two of them in kram "0.20 0.2" when it likely
> needs to be six (three from running "x joint -up" and another three from "x
> joint -dn") if the same case.injoint files were used for both -up an -dn.
>
> Also, I see only one plasma frequency, 4.149, in case.kram. However,
> there likely needs to be two in your calculation case (one plamsa frequency
> from running "x joint -up" and the second from running "x joint -dn").
>
>
> On 8/9/2020 10:17 AM, Chukwuemeka Okoye wrote:
>
> Please, find the abc.injoint:
> This is a half-metallic compound. It is metallic in the majority(up-spin)
> channel.
> I think there is only one plasma frequency which is obtained when x joint
> -up is run with switch 6.
> x joint -dn is run only with switch 4( my understanding of the
> Usersguide). I am using Wien2kv18.2.
> Thanks
>
> 1 88 9999 : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX
> 0.0000 0.00100 3.5000 : EMIN DE EMAX FOR ENERGYGRID IN ryd
> eV : output units eV / ryd / cm-1
> 4 : SWITCH
> 2 : NUMBER OF COLUMNS
> 0.1 0.1 0.3 : BROADENING (FOR DRUDE MODEL - switch 6,7 -
> ONLY)
>
> SWITCH:
>
> 0...JOINTDOS FOR EACH BAND COMBINATION
> 1...JOINTDOS AS SUM OVER ALL BAND COMBINATIONS
> 2...DOS FOR EACH BAND
> 3...DOS AS SUM OVER ALL BANDS
> 4...Im(EPSILON)
> 5...Im(EPSILON) for each band combination
> 6...INTRABAND contributions
> 7...INTRABAND contributions including band analysis
>
>
>
> *------------------------------ Chukwuemeka M I Okoye *
>
> *Department of Physics and Astronomy, *
>
> *University of Nigeria, *
>
> *Nsukka, Enugu State, *
> *Nigeria*
> Telephone: +234 7038766990
> E-mail: cmi.okoye at unn.edu.ng
>
>
> On Sun, Aug 9, 2020 at 4:28 PM Gavin Abo <gsabo at crimson.ua.edu> wrote:
>
>> In addition, it 'might' be that you also need more than one plasma
>> frequency. However, it has been a long time since I ran spin polarized
>> optical calculation, so I don't remember for sure.
>>
>>
>> I think there were plamsa frequencies from running both "x joint -up" and
>> "x joint -dn" from a spin polarized calculation:
>>
>>
>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16552.html
>>
>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18325.html
>>
>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12116.html
>>
>>
>> I think it was possible to have multiple plasma frequencies from "x joint
>> -up" (case.outputjointup) and "x joint -dn" (case.outputjointdn) based on:
>>
>>
>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16645.html
>>
>>
>> After using addjoint-updn, I think I might have had to combine all plasma
>> frequencies from case.outputjointup and case.outputjointdn in case.inkram
>> for "x kram" to run without error.
>>
>>
>> On 8/9/2020 5:05 AM, Tran, Fabien wrote:
>>
>> According to the user's guide, at the 5th line of abc.inkram a value for
>> each column in abc.injoint should be provided. Two values are probably not
>> enough because the code fails when it reads this 5th line.
>>
>>
>> ------------------------------
>> *From:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at>
>> <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Chukwuemeka Okoye
>> <cmi.okoye at unn.edu.ng> <cmi.okoye at unn.edu.ng>
>> *Sent:* Sunday, August 9, 2020 11:36 AM
>> *To:* A Mailing list for WIEN2k users
>> *Subject:* Re: [Wien] Calculating x kram with intra-band contribution
>>
>> Hi,
>> Please, here is abc.inkram:
>>
>> 0.1 Gamma: broadening of interband spectrum
>> 0.0 energy shift (scissors operator)
>> 1 add intraband contributions? yes/no: 1/0
>> 4.149 plasma frequencies (from joint, opt 6)
>> 0.20 0.2 Gammas for Drude terms
>>
>> CMI Okoye
>>
>>
>>
>> *------------------------------ Chukwuemeka M I Okoye *
>>
>> *Department of Physics and Astronomy, *
>>
>> *University of Nigeria, *
>>
>> *Nsukka, Enugu State, *
>> *Nigeria*
>> Telephone: +234 7038766990
>> E-mail: cmi.okoye at unn.edu.ng
>>
>>
>> On Sun, Aug 9, 2020 at 10:21 AM Tran, Fabien <fabien.tran at tuwien.ac.at>
>> wrote:
>>
>>> The error message indicates that there is a problem with your input
>>> file abc.inkram. Show us this file.
>>>
>>>
>>>
>>> ------------------------------
>>> *From:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of
>>> Chukwuemeka Okoye <cmi.okoye at unn.edu.ng>
>>> *Sent:* Sunday, August 9, 2020 11:05 AM
>>> *To:* A Mailing list for WIEN2k users
>>> *Subject:* Re: [Wien] Calculating x kram with intra-band contribution
>>>
>>> Hi,
>>> Please find the error on the screen:
>>>
>>> xx
>>> zz
>>> Energy units: [eV]
>>> Lorentzian broadening with gamma: 0.100000000000000 [eV]
>>> 3501 data points
>>> ENERGY INCREMENT: 1.361000000000000E-002
>>> forrtl: severe (59): list-directed I/O syntax error, unit 5, file /home/cmi/abc.inkram
>>> Image PC Routine Line Source
>>> kram 000000000040A2AB Unknown Unknown Unknown
>>> kram 000000000042894B Unknown Unknown Unknown
>>> kram 00000000004271B5 Unknown Unknown Unknown
>>> kram 000000000040453C MAIN__ 179 kram.f
>>> kram 0000000000403822 Unknown Unknown Unknownlibc-2.31.so 0000152C6750E0B3 __libc_start_main Unknown Unknown
>>> kram 000000000040372E Unknown Unknown Unknown
>>> 0.017u 0.005s 0:00.21 4.7% 0+0k 5328+0io 20pf+0w
>>> error: command /home/cmi/wien2k/2k18v2/kram kram.def failed
>>>
>>>
>>> Thanks.
>>>
>>> CMI Okoye
>>>
>>>
>>>
>>> *------------------------------ Chukwuemeka M I Okoye *
>>>
>>> *Department of Physics and Astronomy, *
>>>
>>> *University of Nigeria, *
>>>
>>> *Nsukka, Enugu State, *
>>> *Nigeria*
>>> Telephone: +234 7038766990
>>> E-mail: cmi.okoye at unn.edu.ng
>>>
>>>
>>> On Sun, Aug 9, 2020 at 10:02 AM Tran, Fabien <fabien.tran at tuwien.ac.at>
>>> wrote:
>>>
>>>> Hi,
>>>>
>>>> What is the error message (either on the screen or in kram.error)?
>>>>
>>>>
>>>> ------------------------------
>>>> *From:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of
>>>> Chukwuemeka Okoye <cmi.okoye at unn.edu.ng>
>>>> *Sent:* Sunday, August 9, 2020 10:59 AM
>>>> *To:* A Mailing list for WIEN2k users
>>>> *Subject:* [Wien] Calculating x kram with intra-band contribution
>>>>
>>>>
>>>> Dear all,
>>>> I am trying to calculate optical properties for a spin-polarized
>>>> half-metal. x optic, x joint ( with both options 6 & 4 as specified) all
>>>> ran smoothly. Without intra-band i.e 0 in line 3 of inkram, x kram
>>>> executed smoothly also. However, when intra-band contribution is added by
>>>> using '1' as input in line 3 of inkram, x kram failed.
>>>> Please, I need assistance to overcome this.
>>>> Regards
>>>> CMI Okoye
>>>>
>>>>
>>>> *------------------------------ Chukwuemeka M I Okoye *
>>>>
>>>> *Department of Physics and Astronomy, *
>>>>
>>>> *University of Nigeria, *
>>>>
>>>> *Nsukka, Enugu State, *
>>>> *Nigeria*
>>>> Telephone: +234 7038766990
>>>> E-mail: cmi.okoye at unn.edu.ng
>>>>
>>>
> _______________________________________________
> 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
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200809/86397995/attachment.htm>
More information about the Wien
mailing list