Dear Wien users,<br> I have one system with eight atoms. For this, I intend to run spin-orbit coupling to the total atoms present in it. When I chose the default values in <b>case.inso</b> for selecting all atoms
then it gives the data as appended below<br>
WFFIL<br>4 0 0 llmax,ipr,kpot<br>-10 1.5 Emin, Emax<br> 0 0 1 h,k,l (direction of magnetization)<br> 14 number of atoms with RLO<br>1 -1.80 0.002 CONT atom-number, E-param for RLO<br>
2 -1.80 0.002 CONT atom-number, E-param for RLO<br>3 -1.80 0.002 CONT atom-number, E-param for RLO<br>4 -3.45 0.001 STOP atom-number, E-param for RLO<br>5 -3.45 0.001 STOP atom-number, E-param for RLO<br>
6 0.30 0.000 CONT atom-number, E-param for RLO<br>6 0.30 0.000 CONT atom-number, E-param for RLO<br>6 0.30 0.000 CONT atom-number, E-param for RLO<br>0 7 8 number of atoms without SO, atomnumbers<br>
<b>Now instead of total atom=8, it shows 14 with RLO and rather than having 7 and 8 atoms </b><b>in 12 and 13th row</b><b> it shows 6 atoms.<br>Similarly, for the 2nd and 3rd column of 14th row, 7 and 8 is shown which in my opinion should be zero because all the atoms are selected with SO.<br>
After this, (i mean with and without editing to the above mentioned terms in case.inso),when I use this case.inso and run it gives me an error as shown below.</b><br><pre>> stop error
error: command /misc/home/ghimire/WIEN2k_11/lapw2c lapw2.def failed
0.194u 0.059s 0:00.98 24.4% 0+0k 17280+0io 23pf+0w
> lapw2 -c -so (12:56:29) Abort
2813.817u 38.733s 41:43.64 113.9% 0+0k 3377456+0io 41pf+0w
> lapwso (12:14:45) gamma not equal 90
> lapw1 (11:42:49) 3144.324u 44.979s 31:53.92 166.6% 0+0k 29544+0io 96pf+0w
20.171u 0.217s 0:21.03 96.9% 0+0k 28032+0io 110pf+0w
> lapw0 (11:42:28) gamma not equal 90
cycle 1 (Mon Mar 12 11:42:28 JST 2012) (40/99 to go)
start (Mon Mar 12 11:42:28 JST 2012) with lapw0 (40/99 to go)</pre><br><b>Could anyone help me to sort out this error caused in scf cycle. Is there any way to edit the atom numbers in RLO. <br>PLease also note that I did this for both non-spin polarized and spin-polarized case. I observe the similar type of errors.<br>
</b><br>Thank you in advance.<br>Best wishes<br clear="all"><br>-- <br>M. P. Ghimire<br>NIMS<br>