[Wien] Calculating x kram with intra-band contribution

Chukwuemeka Okoye cmi.okoye at unn.edu.ng
Sun Aug 9 18:17:51 CEST 2020 

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
>>>
>>
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