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/[email protected]/msg01102.html
https://www.mail-archive.com/[email protected]/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: [email protected] <mailto:[email protected]>
On Sun, Aug 9, 2020 at 4:28 PM Gavin Abo <[email protected]
<mailto:[email protected]>> 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/[email protected]/msg16552.html
<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]/msg18325.html>
https://www.mail-archive.com/[email protected]/msg12116.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
<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]>
<mailto:[email protected]> on behalf of
Chukwuemeka Okoye <[email protected]>
<mailto:[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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