<div dir="ltr"><div><div><div>Hello, <br><br></div>I running into a lot of problems with a spin-orbit calculation. If I run the calculation without RLOs in case.inso, it runs fine. It only crashes with RLOs for the p orbitals in case.inso. According to a previous paper however, the RLOs not only lower the total energy but also affects the density of states so they must be included. Currently the RLOs correspond to the energies in case.in1. I would like to know if there is a way to guess the RLO energies from, say, the non-spin-orbit DOS at low energies far below the Fermi level. <br>
<br></div>The errors in the *dayfile and output file are reported below.<br><br></div>Thank you.<br><div><div><div><div><div><br>> lapwso -up -p (20:20:09) running LAPWSO in parallel mode<br> c434-202 133.387u 1.272s 2:15.09 99.6% 0+0k 3664+320io 52pf+0w<br>
Summary of lapwsopara:<br> c434-202 user=133.387 wallclock=135.09<br>0.068u 0.080s 2:15.85 0.1% 0+0k 0+280io 0pf+0w<br>> lapw2 -up -p -c -so (20:22:25) running LAPW2 in parallel mode<br>** LAPW2 crashed!<br>
0.875u 0.413s 0:01.43 89.5% 0+0k 160+3512io 142pf+0w<br><br>forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>Image PC Routine Line Source<br>lapw2c 0000000000516790 Unknown Unknown Unknown<br>
lapw2c 000000000050F8BC Unknown Unknown Unknown<br>lapw2c 00000000004D1BB0 Unknown Unknown Unknown<br>lapw2c 0000000000446481 fermi5_ 123 fermi5_tmp_.F<br>
lapw2c 0000000000438CE9 fermi_ 107 fermi_tmp_.F<br>lapw2c 000000000047A787 MAIN__ 278 lapw2_tmp_.F<br>lapw2c 0000000000403B3C Unknown Unknown Unknown<br>
libc.so.6 0000003B3681ECDD Unknown Unknown Unknown<br>lapw2c 0000000000403A39 Unknown Unknown Unknown<br>cp: cannot stat `.in.tmp': No such file or directory<br><br>
> stop error<br><br></div></div></div></div></div></div>