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0 votes

How to use rigid scan with dummy atoms in gaussian?

I have not created the input with GView but by hand. This is tedious for large geometry but possible. The sample input example shows multi-dimensional RIGID SCAN or UNRELAXED SCAN. I think this serves ...
Pro's user avatar
  • 1,024
2 votes

How to generate accurate displacements along normal modes?

The normal mode direction at the stationary point, i.e. the tangent, is independent on which coordinates are used to perform the vibrational analysis, and Cartesians are here preferred due to ...
Frank Jensen's user avatar
  • 1,796
5 votes

File extension difference of 'charge-density' file created by remote servers and personal computers

Whether the produced data files are in .hdf5 format or .dat format depends on how Quantum ESPRESSO (QE) is compiled in your machine. From the description you gave, it seems that the QE in your ...
Abdul Muhaymin -Free Palestine's user avatar
0 votes

ERROR in NSCF calculation execution in QE

I guess the problem was that <do_magnetization>false</do_magnetization> was missing in the data-file-schema.xml file created after the SCF calculation. ...
Thejan Hasaranga's user avatar
2 votes

Why is the SCF calculation performed after VC-RELAX more energetically stable than the VC-RELAX calculation in QE

Most likely this is because your basis set is different before/after a variable-cell relaxation. The size of your basis set (i.e. number of planewaves) depends on the size of the unitcell: at fixed <...
Tyler Sterling's user avatar

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