Dear Prof. Peter Blaha & WIEN2k Users,<br><br><br>
I am doing spin-orbit calculations for the orthorhombic system. I
am using the wien2k 11 version. I have applied spin orbit coupling for
all the elements (default), case.inso file is showing like this <br><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>
41 number of atoms with RLO<br>1 -1.60 0.002 CONT atom-number, E-param for RLO<br>1 -1.60 0.002 CONT atom-number, E-param for RLO<br>3 -5.31 0.001 STOP atom-number, E-param for RLO<br>
4 0.30 0.000 CONT atom-number, E-param for RLO<br>4 0.30 0.000 CONT atom-number, E-param for RLO<br>4 0.30 0.000 CONT atom-number, E-param for RLO<br>4 0.30 0.000 CONT atom-number, E-param for RLO<br>
4 0.30 0.000 CONT atom-number, E-param for RLO<br>4 0.30 0.000 CONT atom-number, E-param for RLO<br>0 2 5 6 7 8 9 number of atoms without SO, atomnumbers<br><br>system is having only 9 elements but case.inso showing 41 elements. When i did run_lapw -so by using this case.inso I am getting error<br>
<br> LAPW0 END<br> LAPW1 END<br>forrtl: severe (24): end-of-file during read, unit 5, file file /home/...case/case.inso<br>Image PC Routine Line Source <br>lapwso 00000000004E6F1D Unknown Unknown Unknown<br>
lapwso 00000000004E5A25 Unknown Unknown Unknown<br>lapwso 000000000048C7A0 Unknown Unknown Unknown<br>lapwso 00000000004501AA Unknown Unknown Unknown<br>
lapwso 000000000044F9A0 Unknown Unknown Unknown<br>lapwso 000000000046D90C Unknown Unknown Unknown<br>lapwso 000000000041E789 init_ 76 init.f<br>
lapwso 00000000004245F7 MAIN__ 117 lapwso.f<br>lapwso 0000000000404B9C Unknown Unknown Unknown<br>libc.so.6 00002B538AA7776D Unknown Unknown Unknown<br>
lapwso 0000000000404A99 Unknown Unknown Unknown<br><br><br> I have checked in the mailing list and observed similar kind of error (link: <a href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-March/016513.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-March/016513.html</a>) and found that it may be due to a bug of the new initso_lapw script.<br>
<br>I manually changed the case.inso file as given below then i did run_lapw -so it is working fine, but i do not know whether i can edit case.inso or not?. If this is not correct procedure, how can i remove the error??<br>
<br><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> 9 number of atoms with RLO<br>
1 -1.60 0.002 CONT atom-number, E-param for RLO<br>1 -1.60 0.002 CONT atom-number, E-param for RLO<br>3 -5.31 0.001 STOP atom-number, E-param for RLO<br>4 0.30 0.000 CONT atom-number, E-param for RLO<br>
4 0.30 0.000 CONT atom-number, E-param for RLO<br>4 0.30 0.000 CONT atom-number, E-param for RLO<br>4 0.30 0.000 CONT atom-number, E-param for RLO<br>4 0.30 0.000 CONT atom-number, E-param for RLO<br>
4 0.30 0.000 CONT atom-number, E-param for RLO<br>0 0 0 0 0 0 0 number of atoms without SO, atomnumbers<br><br><br>Please help me regarding this.<br><br> Thanking you<br><br><br>Regards<br>
G.shwetha<br>