A problem of ghostbands - was : RE: [Wien] a problem in TELNES.2

Sat Nov 12 09:28:57 CET 2005

Hi,

it's hard to give very general advice on ghostbands.  There is a 'troubleshooting' section in the UG for ghostbands, which might be of use.  There are also many, many threads in the archives of the mailing list that apply to ghostbands.

Wien users may need more specifics to help you out ( case.struct, case.in1 and some relevant output of lapw2 could be a good start - where are the problems : which atom, l-value, energy range ...).  Also changing the subject of your message away from TELNES may increase your audience ...

Let's hope this will work out.

Have a nice weekend,

Kevin.

Kevin Jorissen

new contact address !!

Kevin Jorissen
University of Washington
Dept. of Physics
Box 351560
Seattle, WA-98195-1560
U.S.A.

phone  +1 206 543 3904
fax      +1 206 685 0635

e-mail kevin.jorissen at ua.ac.be
web page http://fraangelico.phys.washington.edu/~jorissen

________________________________

Van: wien-bounces at zeus.theochem.tuwien.ac.at namens Ruijuan Xiao
Verzonden: do 10-11-2005 7:16
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: [Wien] a problem in TELNES.2

Dear  Kevin Jorissen,

Thank you very much for your advice.I check the *.output2 file, and find the message about ghostband. So I adjust the E-parameters in *.in1 according to the energy parameters given in *.scf1 and try to remove this ghostband. But it doesn't help. The ghostband message still exists when I run "x lapw2 -qtl". Sometimes, the E-parameters that I used can give a correct result of "x lapw2 -qtl" in DOS calculation and no message about "QTL-B value....". But when I change ISPLIT into 99, and rerun "x lapw2 -qtl", the problem exists again.

I have no experience to deal with the ghostband, so I don't know whether all above problems implies wrong E-parameters in *.in1? Is there any other places I can adjust to make the
calculation finish all right? Thank you in advance.

Best regards,

Sincerely,
Ruijuan Xiao
Institute of Physics,
Chinese Academy of Sciences

----- Original Message -----

Hello,

first of all : the current version of TELNES2 that is included in your wien-package is a temporary version which should only be used for dipole rule calculations.  The final version will be available soon.
Additionally, TELNES2 can calculate DOS itself, and (in contrast with its predecessor TELNES), the call to tetra is not necessary anymore.
With those remarks in mind, I think the procedure that you followed is okay.

Now, it seems that the problem in your calculation is actually with lapw2 - not with telnes2!
Perhaps you could start by checking your help-files (/home/rjxiao/wien2k_05/work/NbB2/./NbB2.help032 ) for any non-numeric characters?  Do you have ghostbands?

ISPLIT 88 is an obsolete function (as far as ELNES is concerned) and should not be used at all.  It was present in old TELNES versions, but was never reliable.  That is why the new TELNES2 does not tolerate it.

Although I think that at the moment you are facing problems with lapw2 and not with telnes2, I admit that the current status of the telnes program is confusing, and am available to assist you with your elnes calculation if necessary.  (But first, we have to make it past lapw2!)

kind regards,

Kevin Jorissen

new contact address !!

Kevin Jorissen
University of Washington
Dept. of Physics
Box 351560
Seattle, WA-98195-1560
U.S.A.

phone  +1 206 543 3904
fax      +1 206 685 0635

e-mail kevin.jorissen at ua.ac.be
web page http://fraangelico.phys.washington.edu/~jorissen

________________________________

From: wien-bounces at zeus.theochem.tuwien.ac.at on behalf of Ruijuan Xiao
Sent: Tue 8-11-2005 19:50
To: wien
Subject: [Wien] a problem in TELNES.2

Dear all,

I met some problems when I use the TELNES.2 in the lasted version of Wien2k_05.6. I want to calculate an orientation sensitive spectra of a hexagonal structure (NbB2). After "run_lapw", I edit the case.struct file by changing the ISPLIT into 99, then run "x lapw1" by a full k mesh. Then I recompile the SRC_lapw2 and SRC_tetra by LXDOS=3, and run "x lapw2 -qtl", but following error occurs:
--------------------------
forrtl: severe (64): input conversion error, unit 1002, file /home/rjxiao/wien2k_05/work/NbB2/./NbB2.help032
Image              PC                Routine            Line        Source
Unknown            0000000000000001  Unknown               Unknown  Unknown

Stack trace terminated abnormally.
--------------------------
It seems that it can not write a partial charge file correctly.If I change the ISPLIT into 88, the "lapw2 -qtl" can run well, but "x telnes2" gives an error message which says that "ISPLIT is not 99".By the way, when calculate the averaged spectra which doesn't consider the orientation, everything runs well.

I feel puzzled about it. Is there any mistake when I use the program? Can you give me any information about how to solve that? I am looking forward to your reply. Thank you very much!

Best regards,

Sincerely,
Ruijuan Xiao
Institute of Physics,
Chinese Academy of Sciences

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