Dear sir,
Today morning i run the program with Slater-Koster model by choosing DFTB and Hotbit separatly even though i face same problem.If you don't mine sir,please sir once you run program for geometry optimization(Z-2-BNNR-clB-clN or Z-2-BNNR-clF-clF) then you came to know what problem is there. Program i run in the morning that is terminated abnormally with worning message which is shown below
+------------------------------------------------------------------------------+
| NanoLanguageScript execution started |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| Atomistix ToolKit 11.8.2 [Build 09819e5] |
| |
+------------------------------------------------------------------------------+
+----------------------------------------------------------+
| Bulk Bravais lattice |
+----------------------------------------------------------+
Type:
UnitCell
Lattice constants:
Primitive vectors:
u_1 = 2.000000e+01 0.000000e+00 0.000000e+00 Ang
u_2 = 0.000000e+00 2.504372e+01 0.000000e+00 Ang
u_3 = 0.000000e+00 0.000000e+00 2.461002e+00 Ang
+----------------------------------------------------------+
| Bulk: XYZ representation |
+----------------------------------------------------------+
6
Bulk
B 1.000000e+01 1.394272e+01 0.000000e+00
N 1.000000e+01 1.110100e+01 0.000000e+00
B 1.000000e+01 1.181143e+01 1.230501e+00
N 1.000000e+01 1.323229e+01 1.230501e+00
Cl 1.000000e+01 1.504372e+01 0.000000e+00
Cl 1.000000e+01 1.000000e+01 0.000000e+00
Traceback (most recent call last):
File "c:\users\hp\appdata\local\temp\2993216526250347.py", line 60, in <module>
bulk_configuration.update()
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 147, in __load
File ".\zipdir\NL\Calculators\SlaterKosterCalculator\Parameters\SlaterKosterDirectory.py", line 302, in _onsiteFilenamesFromElementsList
NL.ComputerScienceUtilities.Exceptions.NLValueError: The Slater-Koster parameters file B.elm was not found.
The full file path should be: C:\Program Files (x86)\Quantumwise\atk-11.8.2\atkpython\bin\..\..\atkpython\share\tightbinding\B.elm
+------------------------------------------------------------------------------+
| NanoLanguageScript execution finished |
+------------------------------------------------------------------------------+
thanking you sir
Regards
khatri
