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/[email protected]/msg16552.html
https://www.mail-archive.com/[email protected]/msg18325.html
https://www.mail-archive.com/[email protected]/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/[email protected]/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 <[email protected]> on behalf of
Chukwuemeka Okoye <[email protected]>
*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: [email protected] <mailto:[email protected]>
On Sun, Aug 9, 2020 at 10:21 AM Tran, Fabien <[email protected]
<mailto:[email protected]>> wrote:
The error message indicates that there is a problem with your
input file abc.inkram. Show us this file.
------------------------------------------------------------------------
*From:* Wien <[email protected]
<mailto:[email protected]>> on behalf of
Chukwuemeka Okoye <[email protected] <mailto:[email protected]>>
*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: [email protected] <mailto:[email protected]>
On Sun, Aug 9, 2020 at 10:02 AM Tran, Fabien
<[email protected] <mailto:[email protected]>> wrote:
Hi,
What is the error message (either on the screen or in
kram.error)?
------------------------------------------------------------------------
*From:* Wien <[email protected]
<mailto:[email protected]>> on behalf of
Chukwuemeka Okoye <[email protected]
<mailto:[email protected]>>
*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: [email protected] <mailto:[email protected]>
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