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JannickWeisshaupt / OpenDFT

Open source graphical interface to various DFT/Quantum chemistry codes
GNU General Public License v3.0
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QE DFT problem with floating point error reg #10

Open mcvarma opened 4 years ago

mcvarma commented 4 years ago

Sir, When I tried to run ZnO using OpenDFT and quantum espresso qe-6.5, after SCF run is completed it is showing error like this,

Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG and once the error comes, I am not able to get BAND structure or DOS etc. But if I use pw.x in command prompt I am able to complete scf, nscf, band and dos calculations even though the error is showing up regularly. when i searched QE-users form, it is said that it is not an error. Kindly help me in this regard Regards M Chaitanya Varma

JannickWeisshaupt commented 4 years ago

OpenDFT recognizes this as an error because QE unfortunately returns with an error code when underflows occur. However OpenDFT still tries to load the results of calculations even in the case of an error exactly because of this problem.

Therefore you can safely ignore this error message and it is not the cause of your problem. Are you sure you activated the checkboxes "Calculate BS" and "calculate DOS"?

Could you post some screenshots of the tabs "DFT-engine", "Band Structure" and "DoS"?