[Wien] Calculating x kram with intra-band contribution

[Chukwuemeka Okoye]

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
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>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
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