[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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