[Wien] Subscript out of range warning

[Peter Blaha]

atest   is used in  run_lapw to find out whether a certain atom has 
forces or not.

It might point to another incompatibility of Linux/csh/tcsh versions,
which I cannot test.

If you are somehow familiar with Linux, you may edit   $WIENROOT/run_lapw
search for  "atest":
     set atest=`head -$itest $file.inM |tail -1`
     set itest=`echo " $atest[1] + $atest[2] + $atest[3]"|bc`

and print some variables (echo $itest       before the two lines and 
echo $atest        after the first line)

This may give a hint to solve the problem.



Yurko Natanzon schrieb:
> Dear wien2k users,
> I'm running scf calculation of TiO2 (rutile) with GGA-PBE functional
> and other parameters as in the example section of the User manual.
> After each lapw0 cykle I get a warning:
> 
> atest: Subscript out of range
> 
> However, the calculation continues and finishes normally, and no
> .error files are created. This warning appears twice after succecfull
> LAPW0 end in each SCF cycle.
> 
> Could you explain the meaning of this warning and what can be done to
> avoid it? Seems that nobody have posted such question before, the
> maillist search gave no results.
> 
> 

-- 
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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