[Wien] Volume optimization question

[Bo Qiu]

Dear Wien2k users and developlers,

I just got a wield problem with Volume optimizing a rocksalt like structure
with PbTe, I followed the example in the userguide, and first time it was
successful and a nice plot was generated. But when I made a new session with
exactly the same starting structure, when I ran the Volume optimization, it
stopped with error in the first cycle (but if I only run SCF it has no
problem):


    start 	(Thu Nov 15 16:14:57 EST 2007) with lapw0 (40/20 to go)

    cycle 1 	(Thu Nov 15 16:14:57 EST 2007) 	(40/20 to go)

>   lapw0 	(16:14:57) 2.624u 0.060s 0:02.69 99.6%	0+0k 0+0io 0pf+0w
>   lapw1   	(16:15:00) 0.004u 0.004s 0:00.01 0.0%	0+0k 0+0io 0pf+0w

>   stop error


Could you please tell me what's wrong with that? Thanks!

I chose option 1) in Volume optimization, and chose structure change as:

-15
-10
-5
0
5
10
15




-- 
Thanks and Best Wishes.

Sincerely yours,
Bo Qiu
http://web.ics.purdue.edu/~qiub/
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