[Wien] Error in elastic properties calculations

[Gavin Abo]

In order for you to answer that, you have to know what the magnetic 
material is (Fe, NiO, NiFe, ...) and what 'initial' spin configuration 
it has (ferromagnetic, antiferromagnetic, ...).  The -ask is usually 
chosen, since it allows for the specification of any linear 
configuration (note: WIENncm is needed for non-collinear magnetism [ 
http://www.wien2k.at/reg_user/ncm/ ]).

Regarding "y: Command not found", my guess is that you set the EDITOR in 
.bashrc to "y" instead of a text editor like "gedit", "nano", or "vi".

Not enough information is given to know why you are getting an error in 
lapw1.  First, I would suggest that you redo the initialization from the 
beginning in a new directory (starting with just the case.struct file).  
Second, for a spin-polarized calculation, make sure you are using 
runsp_lapw (not run_lapw). Lastly, for such an error, you should check 
for error messages in the case.dayfile, STDOUT, and error files (like 
lapw1.error); others have usually experienced these error messages and 
solutions typically can be found by searching the mailing list archive [ 
http://www.mail-archive.com/search?q=Error+in+LAPW1&l=wien@zeus.theochem.tuwien.ac.at 
].

On 10/14/2014 12:28 PM, Qasim Mahmood wrote:
>
>
> After completion of SCF when do inilization in terminal for magnetic 
> material, what command we should do below like -up or etc. when I give 
> the command -up and select the spinpolarization, command not found 
> appeared as shown below and after running error in lapw1 occur. for 
> magnetic material what command i have to select. please guide me i 
> shall be very thankful to the wien2k users.
>
> CREATE A NEW eos.inst FILE with PROPER ATOMS
>  Eventually specify switches for instgen_lapw (or press ENTER):
>  -up (default)   -dn   -nm (non-magnetic)   -ask
>
>
> -----> do you want to perform a spinpolarized calculation ? (n/y)
> y
> >   dstart -up -c    (22:13:36) DSTART ENDS
> 1.792u 0.020s 0:01.88 96.2%    0+0k 0+1272io 0pf+0w
> y: Command not found.
> >   dstart -dn -c    (22:13:38) DSTART ENDS
> 1.792u 0.028s 0:01.83 98.9%    0+0k 0+1272io 0pf+0w
> y: Command not found.
>
>
> after executig  error like stop lapw1 appeared
>
>
>
> */
>
>
> /*
> */Best Regards
> /*
> */
>
>
>
>
>
> Mr.Qasim Mahmood
> /*
> */Ph.D Schollar, PU,Lahore,Pakistan/*

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