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zerothi / sisl

Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
https://zerothi.github.io/sisl
Mozilla Public License 2.0
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How to run ex_03.py in sisl/examples ? #39

Closed staniba closed 6 years ago

staniba commented 6 years ago

Hello Developers,

I would like to know how to run ex_03.py in sisl/examples.

What I did so far are followings: (1) python ex_03.py => obtained {zz.gin, ZZ.fdf}. (2) gulp < zz.gin >zz.gout => seems to be finished normally. (3) python ex_03.py => obtained {ELEC_zz.nc, DEVICE_zz.nc} (4) tbtrans ZZ.out => could not finish normally. In the tail of ZZ.out, "Must specify k-points with Monkhorst_Pack".

Thanks much, satoru

zerothi commented 6 years ago

Note that example 03 is a phonon calculation. You should use phtrans for this.

Secondly, it seems you are perhaps not using 4.1-b3? Please state your versions if the above does not apply.

Please

staniba commented 6 years ago

Hello Nick,

Thank you for your answering. Exactly, I was using 4.0.2. So, firstly, I will install 4.1-b3.

As for phtrans, I was thinking that phtrans and tbtrans are the same executable file. https://answers.launchpad.net/siesta/+question/576058

So, after installing 4.1-b3, I will find the executable file of phtrans.

satoru

zerothi commented 6 years ago

They are "essentially", however, there are some differences regarding the self-energies and how the energy is handled. So there is a reason that there are two different executables.