[Wien] UPLAPW1 job failed!

[koitzsch]

Maybe you have to use a smaller mixing parameter in case.inm. It sounds
similar to the problem described in the FAQ section of the Wien2k homepage.
(Calc. crash after few iterations)


Best Regards

Christian Koitzsch


----- Original Message ----- 
From: "my_peak01" <my_peak01 at 163.com>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Saturday, February 21, 2004 4:39 PM
Subject: [Wien] UPLAPW1 job failed!


> Dear everyone:
>      When I'was calculating the SCF ,I got the following error in the file
of uplapw1.error:
>          'SLECT'-no energy limids found for L=2
>          'SLECT'-E-bottom -200.00 E-top -1.0300
> Please help me!
> Best regards!
> Yours sincerly:WD Liu
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