[Wien] LAPW0 (LM list)

[georg at chem.au.dk]

This means that your structure file and in2 file don't agree. Your atom one is
marked as having a cubic symmetry (positive atom number) which isn't consistent
with the P1 spacegroup that you are using. Try running the symmetry program
again and compare the .struct_sy and .in2_sy files with the ones that you are
using. Maybe you just need to change all the atomnumbers to negative.

 Best wishes Georg

Quoting fabella <wfabella at niu.edu>:

> Hello,
> This is in regards to LAPW0 message.  Following your suggestion i 
> checked output0 file:
> 
> Error in LM list, how would i go about fixing?  Do i try and generate a 
> supercell with different symmetry?  The current space group used is #1, 
> found by sgroup.  I'm not sure why this would occur.  Do i have to many 
> inequivalent atoms that should be equivalent?  This is a 32 atom cell 
> but has not generated any LM components
> 
> Here is the bottom of my output0 file:
> 
>                              ------------------------------
>                                M U L T I P O L M O M E N T S
>                                ------------------------------
> 
> 
>     ATOM=  1   Al1          Z=13.00   LM= 49     POSITION=  0.000  0.000 
>   0.000
> 
>   UNCORRECT LM LIST FOR CUBIC STRUCTURE
>   MULTSU.F
> L=   1 M=   0
> 
> &
> 
> I don't think memory should be a problem, i have like 2GB RAM.
> 
> 'ulimit -a'
> 
> core file size        (blocks, -c) 0
> data seg size         (kbytes, -d) unlimited
> file size             (blocks, -f) unlimited
> max locked memory     (kbytes, -l) unlimited
> max memory size       (kbytes, -m) unlimited
> open files                    (-n) 1024
> pipe size          (512 bytes, -p) 8
> stack size            (kbytes, -s) unlimited
> cpu time             (seconds, -t) unlimited
> max user processes            (-u) 7168
> virtual memory        (kbytes, -v) unlimited
> 
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-- 
Georg Madsen
Department of Chemistry
Aarhus University
DK-8000 Århus C
Denmark
tlf (+45) 89423885