[Wien] lapwso error

Cara Watson carawat at gmail.com
Fri Feb 22 02:44:18 CET 2008


Dear Wien2k users and developlers,

I'm using Wien2k_07 and I was trying to run the scf calculations with
SO correction on PbTe which belongs to 225 space group,
I set the RMt*kmax to be 10.0, 4000 k point shifted mesh. When I
specify the two inputs for SO, I didn't change anything.
And as shown below, at the very beginning the scf failed at lapwso.
Could you please help me with this? Thanks a lot!
By the way, I'm using w2web. Thanks again!


Calculating wang in /autohome/u110/cara/wang
on radon.rcac.purdue.edu with PID 27801

    start 	(Thu Feb 21 20:31:06 EST 2008) with lapw0 (40/20 to go)

    cycle 1 	(Thu Feb 21 20:31:06 EST 2008) 	(40/20 to go)

>   lapw0 	(20:31:06) 2.644u 0.072s 0:02.86 94.7%	0+0k 0+0io 12pf+0w
>   lapw1   	(20:31:09) 42.910u 2.864s 0:46.34 98.7%	0+0k 0+0io 32pf+0w
>   lapwso 	(20:31:56) 0.012u 0.004s 0:00.12 8.3%	0+0k 0+0io 7pf+0w
error: command   /autohome/u110/cara/wien2k/lapwso lapwso.def   failed

>   stop error


Best,
Cara
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