[Wien] Wien 2K Startup

[Stefaan Cottenier]

>If i have the struct file already with me then what commands 
>i need to execute and in what order to get the results of the application.
>I infact dont know much about wien2k, So i can not validate the output 
>produced by the application as a result of any command.
>I just have to find out a Solution for porting the application on to the 
>Grid. for that i want to know the sequence in which commands must be 
>executed for a successful run.
>
>  
>
In that case, the following procedure will often work:

1) take an empty directory, and put your case.struct file there ('case' 
must be the name of the directory)
2) init_lapw, and accept all defaults and suggestions. Only for the 
number of k-points you will get no hint. Assuming you have a simple, 
small cell, command line input of 10000 points will be fine.
3) run_lapw, without any options (I assume you do not test it with a 
spin-polarized calculation, and have replied 'no' to that question 
during init_lapw)

The important output file will be case.scf. Grep it for various 
key-words like :ENE, :DIS, :FER, ... to compare your test run with one 
on the Grid.

Good luck with it!

Stefaan


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