dear developers,
I'm trying to optimize the atomic positions of the hydrogen atoms in MgH2, but I get a segmentation fault error when I try to use <structureoptimization/> element. exciting was compiled with ifort 9.1, both serial and smp versions were tested.

The error occurs just after the beginning of the first SCF iteration in the second optimization cykle. The last lines of INFO.OUT look like this:

Maximum force magnitude (target) : 0.8854817892E-03 ( 0.4999999874E-04)

+------+
| Updated atomic positions |
+------+

Species : 1 (Mg)
atomic positions (lattice) :
1 : 0.00000000 0.00000000 0.00000000
2 : 0.50000000 0.50000000 0.50000000

Species : 2 (H)
atomic positions (lattice) :
1 : 0.00000000 0.30411459 0.30411459
2 : 0.00000000 0.69588541 0.69588541
3 : 0.50000000 0.19588541 0.80411459
4 : 0.50000000 0.80411459 0.19588541

+------+
| Self-consistent loop started |
+------+

+-----+
| Iteration number : 1 |
+-----+

Using advanced method for search of linearization energies

I can send you the results of strace it you want. the input file goes below:

<title>MgH2</title>
<structure primcell="true" speciespath="../../source/species/">
<symmetries HermannMauguinSymbol="P42/mnm" HallSymbol="-P 4n 2n" SchoenfliesSymbol="D4h^14" spaceGroupNumber="D4h^14">
<lattice a="8.58018" b="8.58018" c="5.71567" ab="90.0" ac="90.0" bc="90.0"></lattice>
<WyckoffPositions>
<wspecies speciesfile="Mg.xml">
<wpos coord="0.000000000 0.000000000 0.000000000"/>
</wspecies>
<wspecies speciesfile="H.xml">
<wpos coord="0.3041000000 0.3041000000 0.000000000"/>
</wspecies>
</WyckoffPositions>
</symmetries>
<crystal>
<basevect>8.58018 0.00000 0.00000</basevect>
<basevect>0.00000 8.58018 0.00000</basevect>
<basevect>0.00000 0.00000 5.71567</basevect>
</crystal>
<species speciesfile="Mg_natanzon.xml">
<atom coord="0.0000 0.0000 0.0000"/>
<atom coord="0.5000 0.5000 0.5000"/>
</species>
<species speciesfile="H_natanzon.xml">
<atom coord="0.3041 0.3041 0.0000"/>
<atom coord="0.6959 0.6959 0.0000"/>
<atom coord="0.1959 0.8041 0.5000"/>
<atom coord="0.8041 0.1959 0.5000"/>
</species>
</structure>
<structureoptimization resume="true"></structureoptimization>
<groundstate ngridk="3 3 5" rgkmax="6" chgexs="0" xctype="GGAPerdew-Burke-Ernzerhof"></groundstate>
</input>