STM Simulation doesn't work when solver is Cluster |
- Date: 2020/12/27 21:04
- Name: Kelvin
- Dear OpenMX,
I notice that the STM simulation as exemplified in http://www.openmx-square.org/openmx_man3.8/node149.html cannot work for Cluster solver (which we are forced to use when we use Kgrid 1 1 1 (i.e. only gamma point sampling)). The calculation outputs pden.cube that is zero on all voxels.
Could you suggest some workaround (e.g. copy-pasting some part in Band_DFT_dosout.c to Cluster_DFT_dosout.c)?
How I found it:
I ran the STM simulation example as instructed in http://www.openmx-square.org/openmx_man3.8/node149.html and I can reproduce the results displayed there. When I changed the Kgrid to 1 1 1, the solver was automatically changed to Cluster and the pden.cube was zero on all voxels.
Hoping to seek your advice on this; because when we simulate the STM image for molecules on surface, it is often not possible to evaluate beyond gamma-point. Thanks so much for your help.
Regards,
Kelvin
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Re: STM Simulation doesn't work when solver is Cluster