[Wien] Wien 2K Startup

[Malik]

Thankyou all for your valuable time and help!!

best regards,

Malik.

Stefaan Cottenier wrote:

>>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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