Hi dear wien2k users<br>i am studying on the compound Mg2FeH6 by wien2k (11.1) within GGA (PBE96) approximation. I could run optimization for this compound very well (runsp_lapw -cc 0.001 -in1ef).<br>Then in the next step,I was going to run mini-position. So I first try to calculate FORCE and FGL by "runsp_lapw -fc 1.0" ,but I was faced with the following error after 11th cylce: <br>
<br><br style="color: rgb(255, 0, 0);"><span style="color: rgb(255, 0, 0);">forrtl: severe (174): SIGSEGV, segmentation fault occurred</span><br style="color: rgb(255, 0, 0);"><span style="color: rgb(255, 0, 0);">Image PC Routine Line Source </span><br style="color: rgb(255, 0, 0);">
<span style="color: rgb(255, 0, 0);">lapw2 0000000000455E7A Unknown Unknown Unknown</span><br style="color: rgb(255, 0, 0);"><span style="color: rgb(255, 0, 0);">lapw2 000000000046AA90 Unknown Unknown Unknown</span><br style="color: rgb(255, 0, 0);">
<span style="color: rgb(255, 0, 0);">lapw2 0000000000403CBC Unknown Unknown Unknown</span><br style="color: rgb(255, 0, 0);"><span style="color: rgb(255, 0, 0);">libc.so.6 000000305C21D8B4 Unknown Unknown Unknown</span><br style="color: rgb(255, 0, 0);">
<span style="color: rgb(255, 0, 0);">lapw2 0000000000403BC9 Unknown Unknown Unknown</span><br style="color: rgb(255, 0, 0);"><br style="color: rgb(255, 0, 0);"><span style="color: rgb(255, 0, 0);">> stop error</span><br>
<br>Would you please help me with this problem?<br>It must be noticed that i set some parameters as follows:<br>RKMax=6 , Gmax=18 , RMT(Mg)=1.8 , RMT(Fe)=1.8 , RMT(H)=0.9, <br> <br>I emphasis that I could execute Optimization Prog. for this structure with above parameters very well, but i have problem with "runsp_lapw -fc 1.0" .<br>
<br>Thank you<br> <br>