[Wien] telnes2 error

[Jorissen Kevin]

Hello,
 
the problem is that you have only 1 k-point.
The program of WIEN that calculates density of states (tetra) only works for meshes larger than 1 point.
The TELNES2 program uses the same machinery (i.e., it calls tetra as a subroutine) and therefore works under the same constraints.
 
Perhaps I can think of an easy workaround for this problem (after all : what is the need for integration when there is only 1 k-point?), but the fastest way for you to get results now is probably :
- change the k-mesh (2 points)
- x lapw1
- x lapw2 -qtl
- x telnes2
 
This ought to produce a nonzero spectrum.
 
Please contact me in case of further problems.
I cc the wien ML since this problem may be relevant to others also.
 
Best 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
 

________________________________

Van: HW Sheng [mailto:hwsheng at jhu.edu]
Verzonden: za 24-12-2005 11:45
Aan: Jorissen Kevin
Onderwerp: RE: [Wien] telnes2 error


Dear Kevin, 
 
First of all I wish you a Merry Christmas and Happy New year. 
 
Thanks for helping me with the elnes calculation. 
 
With the workaround you proposed, I am still unable to get a reasonable ELNES spectrum, because the output of CoB.elnes and CoB.dos contains 0 everywhere, which implies a flat spectrum. Since you are more familiar with this simulation procedure, would you please help me with this problem?
 
 
Best regards, 
 
Howard

	-----Original Message-----
	From: Jorissen Kevin [mailto:wien-bounces at zeus.theochem.tuwien.ac.at]On Behalf Of Jorissen Kevin
	Sent: Friday, December 09, 2005 11:35 PM
	To: A Mailing list for WIEN2k users
	Subject: RE: [Wien] telnes2 error
	
	
	Hi Howard,
	 
	it seems a trivial error has crept back into the code which I thought I had resolved earlier.
	Anyway :
	editing $WIENROOT/SRC_telnes2/insld.f
	and changing on line 140
	read(18,'(////)')
	to
	read(18,'(/////)')
	makes the program run through with your files.
	 
	I hope this also helps for you?
	 
	Regards,

	Kevin.
	 
	 
	 
	PS : Don't forget, this version of telnes2 is suited for relativistic dipole calculations only (nonrelativistic, you may use any transition you like).
	 
	 
	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 Howard Sheng
	Verzonden: za 26-11-2005 17:10
	Aan: wien at zeus.theochem.tuwien.ac.at
	Onderwerp: [Wien] telnes2 error
	
	

	Dear Wien2k users,
	
	I am trying to calculate the ELNES of a disordered metallic glass,
	which contains 100 (inequivalent) atoms and was quenched using the
	VASP simulation package. The SCF calculation runs without any problem.
	Now, when I proceed to use telne2, (x telnes2 -c),   there is an error
	message showing "input conversion error, unit 18",  (unit 18 is file
	case.vsp).
	
	The error message in telnes2.error is "Error in HFSD 2".
	
	Could someone please tell me how to solve the issue?  Please also let
	me know what information you need.
	
	Your help is greatly appreciated.
	
	Howard
	
	Dept. Materials Science and Engineering
	Johns Hokins Univeristy
	_______________________________________________
	Wien mailing list
	Wien at zeus.theochem.tuwien.ac.at
	http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
	

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