[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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