Dear WIEN2k comunity,<BR>My calculation, minimization of surface containing<BR>11-atoms using executable version of the WIEN2k_07.2<BR>(Release 20/2/2007) in k-point parallel mode, is<BR>stopped after 20 cycles.<BR>The error is: "K-Vectors must be read from unit 4".<BR>I have checked and found that the last line of the in1<BR>file, K-VECTORS FROM UNIT:4 -9.0 2.0 <BR>emin/emax window, is missed!<BR>I pasted the missed line from case.in1_orig to the<BR>case.in1, keeping performed linearization energies,<BR>and did save_lapw the results. Then I tried again<BR>doing qsub the job; see the batch file in the end of<BR>this e-mail. The calculation was stopped again with<BR>the same error immediately in first cycle. Then I<BR>copied the case.in1_orig to case.in1, losing the<BR>performed linearization energies, and did run once<BR>more. It is stopped after 7 iterations more than the<BR>last 20 ones. I have not
seen such an error for other<BR>cases. <BR><BR>I have another question and that is: <BR>Is it possible to run MPI using executable version of<BR>the WIEn2k code on a perfect cluster? We asked this<BR>question because we did not access to the root<BR>password, and the administrators also do not have<BR>sufficient knowledge to install for us WIEN2k on the<BR>cluster. They told us that you can install the code on<BR>your home directory, as we did so.<BR> <BR>We are not sure if mpiexec is necessary before<BR>run_lapw command or not in the batch file.<BR> <BR>Any comments from you are highly appreciated.<BR> <BR> <BR>----------------------- My case.in1 file<BR>is:-------------------<BR>WFFIL (WFPRI, SUPWF)<BR> 6.50 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT<BR> -.06489 3 0 global e-param with N other<BR>choices, napw<BR>
0 -0.301 0.000 CONT 1<BR> 1 <BR> 0.034 0.000 CONT 1<BR> 2 -0.007 0.000 CONT 1<BR> -.06489 3 0 global e-param with N other<BR>choices, napw<BR> 0 -0.328 0.000 CONT 1<BR> 1 0.008 0.000 CONT 1<BR> 2 0.016 0.000 CONT 1<BR> -.06489 3 0 global e-param with N other<BR>choices, napw<BR> 0 -0.324 0.000 CONT 1<BR> 1 0.013 0.000 CONT 1<BR> 2 0.005 0.000 CONT 1<BR> -.06489 3 0 global e-param with N other<BR>choices, napw<BR> 0 -0.322 0.000 CONT
1<BR> 1 0.016 0.000 CONT 1<BR> 2 0.004 0.000 CONT 1<BR> -.06489 3 0 global e-param with N other<BR>choices, napw<BR> 0 -0.317 0.000 CONT 1<BR> 1 0.021 0.000 CONT 1<BR> 2 0.009 0.000 CONT 1<BR> -.06489 3 0 global e-param with N other<BR>choices, napw<BR> 0 -0.317 0.000 CONT 1<BR> 1 0.022 0.000 CONT 1<BR> 2 0.008 0.000 CONT 1<BR> -.06489 3 0 global e-param with N other<BR>choices, napw<BR> 0 -0.319 0.000 CONT 1<BR> 1
0.020 0.000 CONT 1<BR> 2 0.007 0.000 CONT 1<BR> -.06489 3 0 global e-param with N other<BR>choices, napw<BR> 0 -0.320 0.000 CONT 1<BR> 1 0.019 0.000 CONT 1<BR> 2 0.007 0.000 CONT 1<BR> -.06489 4 0 global e-param with N other<BR>choices, napw<BR> 0 -0.328 0.000 CONT 1<BR> 1 0.110 0.000 CONT 1<BR> 2 -0.046 0.000 CONT 1<BR> 2 -0.987 0.000 CONT 1<BR> -.06489 4 0 global e-param with N other<BR>choices, napw<BR> 0 -0.335 0.000 CONT 1<BR>
1 0.104 0.000 CONT 1<BR> 2 -0.000 0.000 CONT 1<BR> 2 -1.010 0.000 CONT 1<BR> -.06489 4 0 global e-param with N other<BR>choices, napw<BR> 0 -0.338 0.000 CONT 1<BR> 1 0.137 0.000 CONT 1<BR> 2 -0.013 0.000 CONT 1<BR> 2 -1.004 0.000 CONT 1<BR> <BR> <BR>As you can see from the above in1 file the last line,<BR>K-VECTORS FROM UNIT:4 -9.0 2.0 emin/emax<BR>window, is<BR> disappeared!<BR> <BR> <BR>------------------My batch file<BR>is:--------------------<BR>#!/bin/tcsh -f<BR>#PBS -q long -l nodes=12:ppn=2:myri<BR>#PBS -q long -l walltime=80:30:00<BR> <BR>cd
$PBS_O_WORKDIR<BR> <BR>cat $PBS_NODEFILE |cut -c1-6 >.machines_current<BR>set aa=`wc .machines_current`<BR>echo '#' > .machines<BR> <BR>#echo -n 'lapw0:' >> .machines<BR>set i=1<BR>while ($i < $aa[1] )<BR>echo -n `cat $PBS_NODEFILE |head -$i | tail -1` '<BR> '<BR>>>.machines<BR>@ i ++<BR>end<BR>echo `cat $PBS_NODEFILE |head -$i|tail -1` ' '<BR>>>.machines<BR> <BR>set i=1<BR>while ($i <= $aa[1] )<BR>echo -n '1:' >>.machines<BR>head -$i .machines_current |tail -1 >> .machines<BR>@ i ++<BR>end<BR>echo '' >>.machines<BR> <BR>echo 'granularity:1' >>.machines<BR>echo 'extrafine:1' >>.machines<BR> <BR> <BR>min -j "run_lapw -cc 0.001 -fc 1.0 -in1new 1 -i 99 -p"<BR> <BR>Your,<BR>M. Rafiee<BR><p> 
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