Corrdump -c -eca -eci=eci.out:segmentation fault

Alloy Theoretic Automated Toolkit (ATAT)
1

Dear all,

I try mmaps to do a double sublattice alloy. One sublattice is with a vacancy.
lat.in
3.1 3.1 5.0 90 90 120
1 0 0
0 1 0
0 0 1
0.333333343 0.666666687 0.250000000 Ti,Zr
0.666666627 0.333333313 0.750000000 Ti,Zr
0.000000000 0.000000000 0.000000000 Vac,H
0.000000000 0.000000000 0.500000000 Vac,H
0.000000000 0.000000000 0.250000000 Vac,H
0.000000000 0.000000000 0.750000000 Vac,H
0.333333343 0.666666687 0.750000000 Vac,H
0.666666627 0.333333313 0.250000000 Vac,H

After converged 120 structures, I got eci.out file.
However, when I perform
corrdump -c -eca -eci=eci.out

It crashed.

Ti 0 -0.227422
Zr 0 0.00627163
Segmentation fault (core dumped)

What’s the problem? How can I fix it?

Here is the eci.out file.
-0.884603
0.116847
-0.113659
-0.027494
-0.290112
0.120774
-0.002616
0.009822
-0.003225
0.011237
-0.002826
-0.018960
0.057069
0.205984
-0.013460
-0.002627
-0.007294
0.000538
-0.002603
0.001477
-0.000723
-0.000770
-0.000296
0.109695
0.083430
-0.003615
0.026580
0.000820
0.000987
0.002756
-0.007585

2

Thanks for reporting this issue!

In corrdump.c++, change

cout << label(labellookup(which_atom(lattice_only.atom_pos,icluster->clus(i),icell))(aocc(i)));

to

cout << label(labellookup(which_atom(lattice_only.atom_pos,icluster->clus(i),icell))(aocc(i)));

then
make
make install

This will be fixed in version 3.43 and later.

3

Resolved - I was making an error in the structure file. Please disregard my post. Thanks!

4

Hi Dr. van de Walle,

First of all, thank you for developing this wonderfully useful code!

I am having the same issue. I found the relevant line of code in corrdump.c++, but I’m a little confused - the lines of code you posted look identical

[cout << label(labellookup(which_atom(lattice_only.atom_pos,icluster->clus(i),icell))(aocc(i)));][/code]

Can you clarify the change we need to make?

Thank you!
Sam from MIT