[Wien] Calculating x kram with intra-band contribution
Gavin Abo
gsabo at crimson.ua.edu
Sun Aug 9 17:27:41 CEST 2020
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> on behalf of
> Chukwuemeka Okoye <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 <mailto:cmi.okoye at unn.edu.ng>
>
>
> On Sun, Aug 9, 2020 at 10:21 AM Tran, Fabien <fabien.tran at tuwien.ac.at
> <mailto: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
> <mailto:wien-bounces at zeus.theochem.tuwien.ac.at>> on behalf of
> Chukwuemeka Okoye <cmi.okoye at unn.edu.ng <mailto: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 Unknown
> libc-2.31.so <http://libc-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 <mailto:cmi.okoye at unn.edu.ng>
>
>
> On Sun, Aug 9, 2020 at 10:02 AM Tran, Fabien
> <fabien.tran at tuwien.ac.at <mailto: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
> <mailto:wien-bounces at zeus.theochem.tuwien.ac.at>> on behalf of
> Chukwuemeka Okoye <cmi.okoye at unn.edu.ng
> <mailto: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 <mailto:cmi.okoye at unn.edu.ng>
>
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