QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: mbjavan on June 10, 2012, 09:10

Title: DFTB sulfur problem
Post by: mbjavan on June 10, 2012, 09:10

when I run a slater-koster calculation for a  material containing Zn, S and H atoms,
I see an error:

File ".\zipdir\NL\CommonConcepts\Configurations\AtomicConfiguration.py", line 471, in update
  File ".\zipdir\NL\Calculators\BulkCalculatorInterface.py", line 141, in _update
  File ".\zipdir\NL\Calculators\BulkCalculatorInterface.py", line 129, in _upgrade
  File ".\zipdir\NL\Calculators\SlaterKosterCalculator\SlaterKosterCalculator.py", line 230, in _customUpgrade
  File ".\zipdir\NL\Calculators\SlaterKosterCalculator\Builders\AbstractSlaterKosterBuilder.py", line 24, in loadAndCheckBasis
  File ".\zipdir\NL\Calculators\SlaterKosterCalculator\Parameters\SlaterKosterDirectory.py", line 70, in table
  File ".\zipdir\NL\Calculators\SlaterKosterCalculator\Parameters\SlaterKosterDirectory.py", line 151, in __load
  File ".\zipdir\NL\Calculators\SlaterKosterCalculator\Parameters\SlaterKosterDirectory.py", line 506, in _readOnsiteParameters
  File ".\zipdir\NL\Calculators\SlaterKosterCalculator\Parameters\SlaterKosterDirectory.py", line 1279, in readDFTBOnsiteParameters
  File ".\zipdir\NL\Calculators\HuckelCalculator\Parameters\OnsiteShifts.py", line 73, in __call__
NL.ComputerScienceUtilities.Exceptions.NLValueError: No parameters present for element Sulfur in data base ae.

I  did not select any Huckel parameter in this calculation while the ATK automatically recall the HuckelCalculator!

Please help me to find the solution.

Title: Re: DFTB sulfur problem
Post by: Anders Blom on June 10, 2012, 11:47

We are aware of the issue, and it has been solved in ATK 12.2.1 which is scheduled for release early next week. (It's not really using the Huckel calculator, it's just that the definition of the Slater-Koster U and W databases reside in this directory.)