[Wien] Question on internal parameter optimization
Jaccob Smith
jaccobmj at gmail.com
Mon Oct 29 21:27:53 CET 2007
Dear all,
I'm a new user of Wien2k, recently I'm interested in calculating R-3m space
group mineral Bismuth. I downloaded the CIF files and went through both the
initialization and SCF cycles. After SCF cycles I proceeded to internal
parameter optimization after the example TiO2 in the userguide. However I
get errors below (after a cycle):
> stop
>> (mini) arrived at end -> exit
Fallback to compatibility mode with "old" save_lapw
broyden files deleted, clm*, dmat*, vorb*, scf and struct files saved
under bismuth_1
DSTART ENDS
0.852u 0.012s 0:01.23 69.9% 0+0k 0+0io 0pf+0w
forrtl: severe (24): end-of-file during read, unit 13, file
/home/s010/jacob/bismuth/old_super.clmsum
Image PC Routine Line Source
clmaddsub 0809ABFB Unknown Unknown Unknown
clmaddsub 0809A21B Unknown Unknown Unknown
clmaddsub 0806EB1A Unknown Unknown Unknown
clmaddsub 0805003C Unknown Unknown Unknown
clmaddsub 0804FCD7 Unknown Unknown Unknown
clmaddsub 0805B5EF Unknown Unknown Unknown
clmaddsub 0804B570 Unknown Unknown Unknown
clmaddsub 08049C81 Unknown Unknown Unknown
libc.so.6 400C7EA8 Unknown Unknown Unknown
clmaddsub 08049BC1 Unknown Unknown Unknown
0.048u 0.020s 0:00.06 100.0% 0+0k 0+0io 0pf+0w
error: command /home/s010/jacob/wien2k/clmaddsub clmaddsub.def failed
clmextrapol_lapw has generated a new bismuth.clmsum
forrtl: severe (24): end-of-file during read, unit 8, file
/home/s010/jacob/bismuth/bismuth.clmsum
Image PC Routine Line Source
lapw0 081026B7 Unknown Unknown Unknown
lapw0 08101CD7 Unknown Unknown Unknown
lapw0 080C803E Unknown Unknown Unknown
lapw0 080A3C04 Unknown Unknown Unknown
lapw0 080A389F Unknown Unknown Unknown
lapw0 080B2837 Unknown Unknown Unknown
lapw0 08063F62 Unknown Unknown Unknown
lapw0 08049F21 Unknown Unknown Unknown
libc.so.6 400C7EA8 Unknown Unknown Unknown
lapw0 08049E61 Unknown Unknown Unknown
> stop error
>>> (min) status after run_lapw -I -i 40 -fc 1.0 \: 9 -> exit
I didn't know what's wrong since no matter I change PORT to NEW1 or NEWT to
do the minimization, I got exactly the same error and the calculations
collapsed. Could you please help me with that? If more info needed, please
let me know, Thanks!
BTW, I'm using Wien2k_07
Yours,
Jaccob
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