<br>Thank you Prof. <span name="Peter Blaha" class="gD">Peter Blaha sir and Prof. </span><span name="Gavin Abo" class="gD">Gavin Abo </span>sir, for all your suggestions. I installed WIEN2k 12 version. Now it created case.inso correctly given below.<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>
2 -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>5 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>7 0.30 0.000 CONT atom-number, E-param for RLO<br>8 0.30 0.000 CONT atom-number, E-param for RLO<br>9 0.30 0.000 CONT atom-number, E-param for RLO<br>
0 0 number of atoms without SO, atomnumbers<br>~ <br><br>my system (orthorhombic) is having 9 atoms, i have applied so to all atoms (default). Now it is working fine with WIENk2k 12 version.<br>
<br><br>When i tried for monoclinic with space group 12 (c2/m) system after 2 cycles it is giving error given below:<br><br><br> cycle 2 (Wed Apr 24 16:10:14 IST 2013) (39/98 to go)<br><br>> lapw0 -p (16:10:14) starting parallel lapw0 at Wed Apr 24 16:10:14 IST 2013<br>
-------- .machine0 : processors<br>running lapw0 in single mode<br> gamma not equal 90<br>10.320u 0.956s 0:11.32 99.5% 0+0k 0+0io 0pf+0w<br>> lapw1 -p (16:10:25) starting parallel lapw1 at Wed Apr 24 16:10:25 IST 2013<br>
-> starting parallel LAPW1 jobs at Wed Apr 24 16:10:25 IST 2013<br>running LAPW1 in parallel mode (using .machines)<br>4 number_of_parallel_jobs<br> cn041(3) 15.858u 0.941s 0:17.09 98.2% 0+0k 0+0io 0pf+0w<br>
cn041(3) 15.996u 0.538s 0:17.51 94.3% 0+0k 0+0io 0pf+0w<br> cn041(3) 15.872u 0.550s 0:17.49 93.8% 0+0k 0+0io 0pf+0w<br> cn041(3) 16.225u 0.461s 0:16.84 99.0% 0+0k 0+0io 0pf+0w<br> cn041(1) 5.512u 0.186s 0:05.84 97.4% 0+0k 0+0io 0pf+0w<br>
cn041(1) 5.450u 0.164s 0:05.71 98.2% 0+0k 0+0io 0pf+0w<br> Summary of lapw1para:<br> cn041 k=14 user=74.913 wallclock=80.48<br>75.029u 3.076s 0:24.28 321.6% 0+0k 0+0io 0pf+0w<br>> lapwso -p (16:10:49) running LAPWSO in parallel mode<br>
cn041 gamma not equal 90 70.019u 0.496s 1:10.85 99.5% 0+0k 0+0io 0pf+0w<br> cn041 gamma not equal 90 62.074u 0.479s 1:02.67 99.7% 0+0k 0+0io 0pf+0w<br> cn041 gamma not equal 90 61.277u 0.532s 1:02.14 99.4% 0+0k 0+0io 0pf+0w<br>
cn041 gamma not equal 90 65.813u 0.545s 1:06.62 99.5% 0+0k 0+0io 0pf+0w<br> cn041 gamma not equal 90 24.771u 0.259s 0:25.09 99.7% 0+0k 0+0io 0pf+0w<br> cn041 gamma not equal 90 19.851u 0.225s 0:20.19 99.4% 0+0k 0+0io 0pf+0w<br>
Summary of lapwsopara:<br> cn041 user=0 wallclock=540<br>303.903u 3.011s 1:31.32 336.0% 0+0k 0+0io 0pf+0w<br>> lapw2 -p -c -so (16:12:21) running LAPW2 in parallel mode<br> cn041 9.883u 1.885s 0:11.85 99.2% 0+0k 0+0io 0pf+0w<br>
cn041 10.110u 1.846s 0:12.15 98.3% 0+0k 0+0io 0pf+0w<br> cn041 10.656u 1.785s 0:12.95 95.9% 0+0k 0+0io 0pf+0w<br> cn041 10.490u 1.918s 0:13.12 94.5% 0+0k 0+0io 0pf+0w<br> cn041 3.233u 1.162s 0:04.41 99.5% 0+0k 0+0io 0pf+0w<br>
cn041 3.306u 1.169s 0:04.67 95.5% 0+0k 0+0io 0pf+0w<br> Summary of lapw2para:<br> cn041 user=47.678 wallclock=59.15<br>** LAPW2 crashed!<br>47.962u 10.405s 0:18.86 309.4% 0+0k 0+0io 2pf+0w<br>error: command /home/wien2k_12/lapw2cpara -c -so lapw2.def failed<br>
<br>> stop error<br><br>Please help me regarding this.<br>Thanking you<br><br>Regards<br>G.Shwetha<br>