[Wien] Calculating x kram with intra-band contribution

[Tran, Fabien]

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>
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at<mailto: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
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at<mailto: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/20200809/6fe0d24b/attachment.htm>