TURBOMOLE Users Forum
TURBOMOLE Modules => Molecular Properties, Wavefunction Analysis, and Interfaces to Visualization Tools => Topic started by: naustin1 on April 21, 2016, 08:36:14 PM
-
Hello,
I wanted to calculate pdos for the d orbitals for all the atoms and orbitals in my list using: $pop mo 1-2640 dos atoms 1-55
I ran the job using ridft > ridft.out
However, when I looked at the generated dos_alpha file there were sections that had "NaN" and "*****" in the file (see below). Each column represents energy, total atoms, s, p, d and blank
0.37580**************************************************** 0.00000
0.37680**************************************************** 0.00000
0.37780**************************************************** 0.00000
0.37880**************************************************** 0.00000
0.37980**************************************************** 0.00000
2.05404 NaN NaN NaN NaN 0.00000
2.05504 NaN NaN NaN NaN 0.00000
2.05604 NaN NaN NaN NaN 0.00000
2.05704 0.00000 0.00000 0.00000 0.00000 0.00000
2.05804 0.00000 0.00000 0.00000 0.00000 0.00000
I'm not sure why this is occurring if anyone can help me with this.
-
Looks like bug in the code.
I recommend that you contact the TURBOMOLE helpdesk to figure out what is going on.