[Wien] Last line of in1 is disappeared after 20 :ITE

[morteza rafiee]

Dear WIEN2k comunity,
My calculation, minimization of surface containing
11-atoms using executable version of the WIEN2k_07.2
(Release 20/2/2007) in k-point parallel mode, is
stopped after 20 cycles.
The error is: "K-Vectors must be read from unit 4".
I have checked and found that the last line of the in1
file, K-VECTORS FROM UNIT:4   -9.0       2.0     
emin/emax window, is missed!
I pasted the missed line from case.in1_orig to the
case.in1, keeping performed linearization energies,
and did save_lapw the results. Then I tried again
doing qsub the job; see the batch file in the end of
this e-mail. The calculation was stopped again with
the same error immediately in first cycle. Then I
copied the case.in1_orig to case.in1, losing the
performed linearization energies, and did run once
more. It is stopped after 7 iterations more than the
last 20 ones. I have not seen such an error for other
cases.  

I have another question and that is: 
Is it possible to run MPI using executable version of
the WIEn2k code on a perfect cluster? We asked this
question because we did not access to the root
password, and the administrators also do not have
sufficient knowledge to install for us WIEN2k on the
cluster. They told us that you can install the code on
your home directory, as we did so.
 
We are not sure if mpiexec is necessary before
run_lapw command or not in the batch file.
 
Any comments from you are highly appreciated.
 
 
----------------------- My case.in1 file
is:-------------------
WFFIL        (WFPRI, SUPWF)
  6.50       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
 -.06489   3   0      global e-param with N other
choices, napw
 0   -0.301     0.000 CONT 1
 1   
 0.034     0.000 CONT 1
 2   -0.007     0.000 CONT 1
 -.06489   3   0      global e-param with N other
choices, napw
 0   -0.328     0.000 CONT 1
 1    0.008     0.000 CONT 1
 2    0.016     0.000 CONT 1
 -.06489   3   0      global e-param with N other
choices, napw
 0   -0.324     0.000 CONT 1
 1    0.013     0.000 CONT 1
 2    0.005     0.000 CONT 1
 -.06489   3   0      global e-param with N other
choices, napw
 0   -0.322     0.000 CONT 1
 1    0.016     0.000 CONT 1
 2    0.004     0.000 CONT 1
 -.06489   3   0      global e-param with N other
choices, napw
 0   -0.317     0.000 CONT 1
 1    0.021     0.000 CONT 1
 2    0.009     0.000 CONT 1
 -.06489   3   0      global e-param with N other
choices, napw
 0   -0.317     0.000 CONT 1
 1    0.022     0.000 CONT 1
 2    0.008     0.000 CONT 1
 -.06489   3   0      global e-param with N other
choices, napw
 0   -0.319     0.000 CONT 1
 1    0.020     0.000 CONT 1
 2    0.007     0.000 CONT 1
 -.06489   3   0      global e-param with N other
choices, napw
 0   -0.320     0.000 CONT 1
 1    0.019     0.000 CONT 1
 2    0.007     0.000 CONT 1
 -.06489   4   0      global e-param with N other
choices, napw
 0   -0.328     0.000 CONT 1
 1    0.110     0.000 CONT 1
 2   -0.046     0.000 CONT 1
 2   -0.987     0.000 CONT 1
 -.06489   4   0      global e-param with N other
choices, napw
 0   -0.335     0.000 CONT 1
 1    0.104     0.000 CONT 1
 2   -0.000     0.000 CONT 1
 2   -1.010     0.000 CONT 1
 -.06489   4   0      global e-param with N other
choices, napw
 0   -0.338     0.000 CONT 1
 1    0.137     0.000 CONT 1
 2   -0.013     0.000 CONT 1
 2   -1.004     0.000 CONT 1
  
  
As you can see from the above in1 file the last line,
K-VECTORS FROM UNIT:4   -9.0       2.0      emin/emax
window, is
 disappeared!
  
  
------------------My batch file
is:--------------------
#!/bin/tcsh -f
#PBS -q long -l nodes=12:ppn=2:myri
#PBS -q long -l walltime=80:30:00
  
cd $PBS_O_WORKDIR
  
cat $PBS_NODEFILE |cut -c1-6 >.machines_current
set aa=`wc .machines_current`
echo '#' > .machines
  
#echo -n 'lapw0:' >> .machines
set i=1
while ($i < $aa[1] )
echo -n `cat $PBS_NODEFILE |head -$i | tail -1` '
 '
>>.machines
@ i ++
end
echo  `cat $PBS_NODEFILE |head -$i|tail -1` ' '
>>.machines
  
set i=1
while ($i <= $aa[1] )
echo -n '1:' >>.machines
head -$i .machines_current |tail -1 >> .machines
@ i ++
end
echo '' >>.machines
  
echo 'granularity:1' >>.machines
echo 'extrafine:1' >>.machines
  
  
min -j "run_lapw -cc 0.001 -fc 1.0 -in1new 1 -i 99 -p"
 
Your,
M. Rafiee

       
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