Dear Users
i'm new user to wien2k
I try to calculate the electronic properties of Gd,
after a starting a SCF calculation i'm blocked in
*Error in LAPW1*
* 'SELECT' - no energy limits found for L= 0
*
* 'SELECT' - E-bottom4.25500 E-top -200.0 *
when i changed the the Gd.in1 (line
Your struct file looks like it as the rounding problem mentioned before
on the list (positions with 1/3 or 2/3). Run the program x patchsymm
and see it if generates a Gd.struct_new file with the rounding fixed.
On 12/16/2012 5:58 PM, Chemam fa??al wrote:
Dear Users
i'm new user to wien2k
I
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