Restarting a calculation on exciting

Dear All

I’m running a CuS hexagonal structure to study some transport properties.
Now the exciting_smp takes a very long time execute, until the requested time expires on the CHPC.
This occurs before the convergence of the calculations could be reached.
Is there a way that one can restart a job from the end point of the previous run here on exciting?

Kindly
Thuto

Greetings

I’m calculating the transport properties of the hexagonal CuS phase.
Here is my input.xml file:

CuS-hexagonal-optimization 1.000000 0.000000 0.000000 -0.500000 0.866025 0.000000 0.000000 0.000000 4.330000
  <species speciesfile="Cu.xml" rmt="1.50"  >
     <atom coord="0.3333    0.6667  0.3929"/>
     <atom coord="0.3333    0.6667  0.1071"/>
     <atom coord="0.3333    0.6667  0.7500"/>
     <atom coord="0.6667    0.3333  0.8929"/>
     <atom coord="0.6667    0.3333  0.6071"/>
     <atom coord="0.6667    0.3333  0.2500"/>
  </species>

  <species speciesfile="S.xml" rmt="1.20"  >
     <atom coord="0.0000    0.0000  0.4359"/>
     <atom coord="0.0000    0.0000  0.9359"/>
     <atom coord="0.0000    0.0000  0.5641"/>
     <atom coord="0.0000    0.0000  0.0641"/>
     <atom coord="0.3333    0.6667  0.2500"/>
     <atom coord="0.6667    0.3333  0.7500"/>
  </species>

</structure>


  <momentummatrix/>
  <boltzequ
     energyReference="efermi"
     transportDfRange="-0.5 0.5"
     transportDfSpacing="0.001"
     temperatureRange="300 300"
     temperatureSpacing="1"
     chemicalPotentialRange="-0.05 0.05"
     chemicalPotentialSpacing="0.0001"
     evOutputEnergies="true"
     siOutputUnits="true">
     <etCoeffComponents>1 1</etCoeffComponents>
     <etCoeffComponents>2 2</etCoeffComponents>
     <etCoeffComponents>3 3</etCoeffComponents>
  </boltzequ>
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But I fail to obtain the desired *.OUT files.
Instead, I obtain WARNINGS.OUT with: Warning (gndstate): Reached self-consistent loops maximum.

What is it that I’m doing wrong?

Kindly
Thuto

Dear Thuto,

can you please submit the full input.xml?

In any case, please remember our previous discussion on the correct values for 1/3,2/3, sqrt(3)/2 etc… (here)

It seems that your run did not complete the initial ground-state calculation (it did not converge!). This can be to errors in the structure data or to the use of speciesfiles which are not appropriate.

For a more detailed analysis is always better do upload the full input file.

Your sincerely,

Pasquale Pavone (exciting team)

Dear Pasquale

Here is the complete input.xml:

CuS-hexagonal-optimization 1.000000 0.000000 0.000000 -0.500000 0.866025 0.000000 0.000000 0.000000 4.330000
  <species speciesfile="Cu.xml" rmt="1.50"  >
     <atom coord="0.3333    0.6667  0.3929"/>
     <atom coord="0.3333    0.6667  0.1071"/>
     <atom coord="0.3333    0.6667  0.7500"/>
     <atom coord="0.6667    0.3333  0.8929"/>
     <atom coord="0.6667    0.3333  0.6071"/>
     <atom coord="0.6667    0.3333  0.2500"/>
  </species>

  <species speciesfile="S.xml" rmt="1.20"  >
     <atom coord="0.0000    0.0000  0.4359"/>
     <atom coord="0.0000    0.0000  0.9359"/>
     <atom coord="0.0000    0.0000  0.5641"/>
     <atom coord="0.0000    0.0000  0.0641"/>
     <atom coord="0.3333    0.6667  0.2500"/>
     <atom coord="0.6667    0.3333  0.7500"/>
  </species>


  <momentummatrix/>
  <boltzequ
     energyReference="efermi"
     transportDfRange="-0.5 0.5"
     transportDfSpacing="0.001"
     temperatureRange="300 300"
     temperatureSpacing="1"
     chemicalPotentialRange="-0.05 0.05"
     chemicalPotentialSpacing="0.0001"
     evOutputEnergies="true"
     siOutputUnits="true">
     <etCoeffComponents>1 1</etCoeffComponents>
     <etCoeffComponents>2 2</etCoeffComponents>
     <etCoeffComponents>3 3</etCoeffComponents>
  </boltzequ>

When I’m calculating the band structure, I also use the same structure, species and base vectors.
The run does complete and ground-state calculation converges well.
But once, I change the properties to calculate transport coefficient the calculation does not complete.
May some parameters in the properties sections are not compatible.

Kindly
Thuto

Dear Thuto,
I could not find the FULL input.xml in your last post…
This seems to be a copy of your previous post…
Could you post the full file?

Thank you.

Best,
Pasquale Pavone (exciting team)

input.xml (2.1 KB)
Dear Pasquale
I’ve upoaded the full input.xml in this post.
I hope it works.

Kindly
Thuto

Dear Pasquale

I’m sorry, here is the correct input.xml file.

Please disregard the first one.

Kindly
Thuto
input.xml (1.9 KB)

Dear Pasquale

That would be great.
I’ll be available on Wednesday, 29 June 2022, 6 pm.

Kindly
Thuto