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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