[Pw_forum] Error when running r.x for DFT+U

[Ariadna Blanca Romero]

Thank you Matteo, 

It seems that the problem was the number of characters in the name of my files, they are too long—they should be less than 20 characters. However, I still have the question regarding the lattice vectors in pos.in file.

My Fe_conventional.pos.in:

5.3526  0.0     0.0
0.0     5.3526  0.0
0.0     0.0    5.3526
0.0  0.0   0.0
0.5  0.5   0.5

In this case my file differs from the one of Matteo (which I will append bellow) because I understood that the first three lines should be the lattice vectors, and in this case it is a cubic structure. I used my optimized lattice constant for Bulk Fe that is 5.3526 Bohr. The next two lines are the position of the atoms.

Here is the pos.in of Matteo’s example:

10.d0 0.d0 0.d0
0.d0 10.d0 0.d0
0.d0 0.d0 10.d0
0.d0 0.d0 0.d0
0.5d0 0.5d0 0.5d0 

Regards, 

Ariadna