[Wien] Error in elastic properties calculations

Gavin Abo gsabo at crimson.ua.edu
Tue Oct 14 22:32:43 CEST 2014


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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