Error in generating the KSS file: Eigenvalues = *******

ivasan · Post by **ivasan** » Tue Nov 06, 2012 1:36 pm

Dear all,

I am trying to generate a KSS file of a large system for subsequent GW calculations (219atoms). Since the system is quite big and I need to include many empty bands (I am initially trying with 1000), I generate the KSS file in three separated steps:

- First I relax my structure in parallel
- Second, I generated the WFK file in parallel (I use as input coordinates those obtained in the previous file).
- Third, I generated the KSS file from the DEN and WFK files of the previous step.

The input files that I used for steps 2 and 3 are attached, wfk.in and kss.in respectively.

The problem is that in step 3 the log file contains this information:

Code: Select all

-P-0000
-P-0000  k-point   1
 Eigenvalues in Hartree for ikpt=   1
   1     ******* ******* ******* ******* ******* ******* ******* ******* *******
         ******* ******* ******* ******* ******* ******* ******* ******* *******
         ******* ******* ******* ******* ******* ******* ******* ******* *******
         ******* ******* ******* ******* ******* ******* ******* ******* *******
         ******* ******* ******* ******* ******* ******* ******* ******* *******

for all the eigenvalues and all the k-points.

And I cannot use the generated KSS for GW calculations for example with yambo.

Anyone has any idea about what is going on?

Thanks in advance and kind regards,

Iván

ivasan · Post by **ivasan** » Wed Nov 07, 2012 9:55 am

Dear all,

Just one more detail about this topic. Once the convergence is reached in the simulation for generating the KSS file, this is the information about the gap of the system that appears in the log file (I cannot attach the log file, it is too big):

Code: Select all

=== Gap info ===
  >>>> For spin  1
   Minimum optical gap =   0.0000 [eV], located at k-point      :   0.0000  0.0000  0.0000
   Fundamental gap     =   0.0000 [eV], Top of valence bands at :   0.0000  0.0000  0.0000
                                        Bottom of conduction at :   0.0000  0.0000  0.0000

As you can see, since the Eigenvalues are not properly evaluated, the gap of the system is 0 eV.

Nevertheless, this was the information obtained in the simulation for generating the WFK file (the log file is also too big):

Code: Select all

=== Gap info ===
  >>>> For spin  1
   Minimum optical gap =   0.5090 [eV], located at k-point      :   0.0000  0.0000  0.0000
   Fundamental gap     =   0.4345 [eV], Top of valence bands at :   0.0000  0.0000  0.0000
                                        Bottom of conduction at :   0.5000  0.0000  0.0000

There is something wrong somewhere. Any idea?

Kind regards.

Iván

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Error in generating the KSS file: Eigenvalues = *******

Error in generating the KSS file: Eigenvalues = *******

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