[Wien] Calculating x kram with intra-band contribution
Gavin Abo
gsabo at crimson.ua.edu
Sun Aug 9 19:12:53 CEST 2020
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 <mailto:cmi.okoye at unn.edu.ng>
>
>
> On Sun, Aug 9, 2020 at 4:28 PM Gavin Abo <gsabo at crimson.ua.edu
> <mailto: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/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/msg18325.html>
>
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12116.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
> <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>
>> <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 11:36 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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