[Wien] LAPW0 (LM list)

fabella wfabella at niu.edu
Mon Jul 26 23:47:54 CEST 2004


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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