Author Topic: Icnomplete generated generated dos_alpha with pop keyword  (Read 1162 times)

naustin1

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Icnomplete generated generated dos_alpha with pop keyword
« 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

Quote
     

      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.

christof.haettig

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Re: Icnomplete generated generated dos_alpha with pop keyword
« Reply #1 on: October 07, 2016, 02:22:23 pm »
Looks like bug in the code.

I recommend that you contact the TURBOMOLE helpdesk to figure out what is going on.