[Wien] Segmentation fault with x tetra

[Peter Blaha]

You get problems for the second atom (C ?) for an s-state.

For C-s we use a LO anyway, so one should put the energy parameter of 
APWs for C-s to a higher energy (from the default 0.3 Ry to eg. 1.3 or 
even 2.0)

> The case.output2 does show ghost bands, I've adjusted the emin (-10.0), 
> emax (2.5) values and the Gmax (14) values with the same result. I have 
> followed the TiC case as specified in the manual. Here is a copy of the 
> last few lines of the TiC.output2 file after running lapw2 -qtl:
>  
>  BAND#  17  E=  2.08537  WEIGHT= 0.0000000
>            L= 0     L= 1     L= 2     D-EG:   D-T2G:    L= 3 
>  QINSID:   1.3634  24.9893   1.1006   1.1006   0.0000   0.6148
>  Q(U)  :   1.2760  23.0670   0.5680   0.5680   0.0000   0.6090
>  Q(UE) :   0.0860  25.1410   0.5320   0.5320   0.0000   0.0060
>            L= 0     L= 1     L= 2     D-EG:   D-T2G:    L= 3 
>  QINSID:   8.4429   7.5109   5.8536   5.8536   0.0000   1.5637
>  Q(U)  :  *******   5.9200   5.7740   5.7740   0.0000   1.5580
>  Q(UE) :  11.8670   1.5900   0.0800   0.0800   0.0000   0.0060
>  QOUT  :       47.6386
>  
>       NBAND in QTL-file:          17 
>  
> The same result occurs changing the energy windows.
> Do you have any other suggestions what may be the problem?
>  
> Thanks again for your help
> Robert
> 
> ----- Original Message -----
> From: Peter Blaha <pblaha at theochem.tuwien.ac.at>
> Date: Thursday, April 16, 2009 8:11 am
> Subject: Re: [Wien] Segmentation fault with x tetra
> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> 
>  > Maybe you created a wrong tic.int file ?
>  >
>  > Or your qtl-file is incomplete or contains '****' (due to ghostbands).
>  > Check the bottom of the (large) case.output2 file. Does it say
>  > somthing
>  > like:
>  >   NBAND in QTL-file: XX
>  >
>  > Robert Black schrieb:
>  > > Dear
>  > >
>  > > Wien2k users
>  > > 
>  > > I'm a chemistry student running Wien2k, and not too familiar
>  > with
>  > > software bugs.
>  > > I'm running the latest version of Wien2k with the following
>  > operating
>  > > system:
>  > > x86_64 Intel(R) Xeon(R)
>  > CPU           E5420  @ 2.50GHz GNU/Linux (4Gb RAM)
>  > >
>  > > I'm experiencing a problem with a "segmentation fault" given
>  > after
>  > > running TiC test case with the x tetra function for DOS. The
>  > TiC.qtl is
>  > > generated correctly and I have no other errors (it seems) when
>  > lapw2
>  > > -qtl has been run (or with initialization or running the SCF).
>  > The
>  > > mailing list previously suggested that it's a 32bit linux
>  > problem with
>  > > memory, however I'm running a 64bit version. Are these two
>  > problems
>  > > related? does anyone have any suggestions?
>  > > 
>  > > Regards
>  > > Robert
>  > >
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> confidential. If you have received this communication in error, please 
> notify us immediately and destroy the original message. You may not copy 
> or disseminate this communication without the permission of the 
> University. Only authorized signatories are competent to enter into 
> agreements on behalf of the University and recipients are thus advised 
> that the content of this message may not be legally binding on the 
> University and may contain the personal views and opinions of the 
> author, which are not necessarily the views and opinions of The 
> University of the Witwatersrand, Johannesburg. All agreements between 
> the University and outsiders are subject to South African Law unless the 
> University agrees in writing to the contrary.
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