Hi all, I am having a problem in running a very simple calculation - an scf cycle for fcc Si.<div><br></div><div>I had set up a file for fcc Si and I had ran it successfully, until I realized that the space group found through init_lapw was not correct. Then I set the calculation up again, and this time, the space group is found correctly. But now that everything is set up correctly, I get an error when executing run_lapw in the second SCF cycle (lapw0 - lapw1 - lapw2 - core - mixer):<div>
<br></div><div><div>hup: Command not found.</div><div>Invalid null command.</div><div> LAPW0 END</div><div>Invalid null command.</div><div>forrtl: severe (24): end-of-file during read, unit 5, file /home/mverissi/WIEN2k/fcc_Si/fcc_Si.in1</div>
<div>Image PC Routine Line Source </div><div>lapw1 0000000000515D3D Unknown Unknown Unknown</div><div>lapw1 0000000000514845 Unknown Unknown Unknown</div>
<div>lapw1 00000000004B57E0 Unknown Unknown Unknown</div><div>lapw1 000000000046EFEA Unknown Unknown Unknown</div><div>lapw1 000000000046E7E0 Unknown Unknown Unknown</div>
<div>lapw1 0000000000493A1C Unknown Unknown Unknown</div><div>lapw1 000000000042FF33 inilpw_ 362 inilpw.f</div><div>lapw1 0000000000432773 MAIN__ 42 lapw1_tmp_.F</div>
<div>lapw1 0000000000404C4C Unknown Unknown Unknown</div><div>libc.so.6 00002B65BB2FB5A6 Unknown Unknown Unknown</div><div>lapw1 0000000000404B49 Unknown Unknown Unknown</div>
</div></div><div><br></div><div>If I cat the file fcc_Si.in1, it only gives me</div><div><br></div><div> EF=0.35199 (WFFIL, WFPRI, ENFIL, SUPWF)</div><div><br></div><div>while the other .in1* (fcc_Si.in1c and fcc_Si.in1_st) files give me both</div>
<div><br></div><div><div>WFFIL EF= 0.50000 (WFFIL, WFPRI, ENFIL, SUPWF)</div><div> 7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT</div><div> 0.30 2 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)</div>
<div> 0 0.30 0.000 CONT 1</div><div> 1 0.30 0.000 CONT 1</div><div> 0.30 2 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)</div><div> 0 0.30 0.000 CONT 1</div><div> 1 0.30 0.000 CONT 1</div>
<div>K-VECTORS FROM UNIT:4 -9.0 2.5 10 red emin/emax/nband</div></div><div><br></div><div>Now, The only difference from now to the case where the space group was wrong is that the space group fcc Si, 216, has no inversion symmetry, so it would require a complex calculation. For the other calculation, where the space group was wrong, inversion symmetry was indeed present, and it runs perfectly. Looking at the dayfile, indeed:</div>
<div><br></div><div><div> start <span class="Apple-tab-span" style="white-space:pre"> </span>(Wed Nov 3 16:29:43 CET 2010) with lapw0 (40/99 to go)</div><div><br></div><div> cycle 1 <span class="Apple-tab-span" style="white-space:pre"> </span>(Wed Nov 3 16:29:43 CET 2010) <span class="Apple-tab-span" style="white-space:pre"> </span>(40/99 to go)</div>
<div><br></div><div>> lapw0 <span class="Apple-tab-span" style="white-space:pre"> </span>(16:29:43) 1.2u 0.0s 0:01.31 100.7% 0+0k 0+520io 0pf+0w</div><div>> lapw1 -c <span class="Apple-tab-span" style="white-space:pre"> </span>(16:29:45) 1.7u 0.2s 0:02.01 99.5% 0+0k 0+9464io 0pf+0w</div>
<div>> lapw2 -c <span class="Apple-tab-span" style="white-space:pre"> </span>(16:29:47) 0.5u 0.0s 0:00.57 101.7% 0+0k 0+544io 0pf+0w</div><div>> lcore<span class="Apple-tab-span" style="white-space:pre"> </span>(16:29:47) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+248io 0pf+0w</div>
<div>> mixer<span class="Apple-tab-span" style="white-space:pre"> </span>(16:29:47) 0.0u 0.0s 0:00.02 200.0% 0+0k 0+768io 0pf+0w</div><div>:ENERGY convergence: 0 0.0001 0</div><div>:CHARGE convergence: 0 0.0000 0</div>
<div>ec cc and fc_conv 0 1 1</div><div><br></div><div> cycle 2 <span class="Apple-tab-span" style="white-space:pre"> </span>(Wed Nov 3 16:29:47 CET 2010) <span class="Apple-tab-span" style="white-space:pre"> </span>(39/98 to go)</div>
<div><br></div><div>> lapw0 <span class="Apple-tab-span" style="white-space:pre"> </span>(16:29:47) 1.2u 0.0s 0:01.27 100.7% 0+0k 0+488io 0pf+0w</div><div>> lapw1 <span class="Apple-tab-span" style="white-space:pre"> </span>(16:29:49) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w</div>
<div>error: command /usr/local/software/install/Wien2K-ifort11.1/lapw1 lapw1.def failed</div><div><br></div><div>> stop error</div></div><div><br></div><div>So it starts the first scf step by executing a complex calculation, as it should be for the case where no inversion symmetry is present, but in the second step it calls a real calculation. What files should be corrected in order to fix this bug?</div>
<div><br></div><div>Best regards,</div><div><br></div><div>Marcos</div>