NaN's using Tran-Blaha for H2 molecule
Posted: Tue Mar 11, 2014 11:10 pm
Hello all,
I am trying to understand the Tran-Blaha functional, so I first tested it on an example case. I took the H2 molecule from tutorial 2 and attempted to see how the functional changed the eigenvalues. I set ixc = -208012 and the program ran as if there were no errors, but the output file gives many values of NaN. After a few iterations the Etot and DeltaE all have values of NaN and the difference in forces is equal to 0.000E+00. I was wondering if anyone had any ideas as to why this is happening, or if I am unable to test this molecule with ixc -208012? I am using version 7.03 of ABINIT, and I will attach the bare essentials of my input file.
Thanks Much,
Jesse Watson
I am trying to understand the Tran-Blaha functional, so I first tested it on an example case. I took the H2 molecule from tutorial 2 and attempted to see how the functional changed the eigenvalues. I set ixc = -208012 and the program ran as if there were no errors, but the output file gives many values of NaN. After a few iterations the Etot and DeltaE all have values of NaN and the difference in forces is equal to 0.000E+00. I was wondering if anyone had any ideas as to why this is happening, or if I am unable to test this molecule with ixc -208012? I am using version 7.03 of ABINIT, and I will attach the bare essentials of my input file.
Thanks Much,
Jesse Watson