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Messages - Jess Wellendorff

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Not clear what the problem is, please elaborate.

Future Releases / Re: Free VNL
« on: February 8, 2021, 11:47 »
Hi Anuja,

This is unfortunately not possible.


Questions and Answers / Re: Regarding adding remote machine
« on: February 2, 2021, 10:25 »
The page is only slightly outdated. In the Environment tab, you need to provide info on how to run QuantumATK on your cluster:
(1) which directory to run simulations in (on the cluster) ?
(2) path to atkpython on the cluster.
(3) path to mpiexec on the cluster (use the one shipped with QATK installation on the cluster).
(4) In "Export statements", provide info on which license server to use: SNPSLMD_LICENSE_FILE="[port]@[host]", exactly like required when submitting jobs manually on your cluster.

If you are in doubt about these details, I suggest you contact your IT admin.


Noncollinear (NC) spin means that the spin can point in any direction in space, not just "up" and "down". So the NC spin representation is a matrix with more entries that just 2.

(1) if you do SCF with NC spin (e.g. NCGGA.PBE), the converged ground state will be in the noncollinear spin representation.
(2) Noncollinear transport just means that you allow for ground-state spins pointing in any direction what calculating the transmission spectrum.
(3) SOC requires NC representation, but you can do NC without the SOC.
(4) yes, SOC is enabled by choosing the appripriate combination of basis set and pseudopotential (I recommend SG15 for this), e.g.

Code: [Select]
# Basis Set
basis_set = [

# Exchange-Correlation
exchange_correlation = SOGGA.PBE

Questions and Answers / Re: Export images in vector format
« on: January 28, 2021, 10:41 »
No, there is not.

looks like error in k-point settings. Number of k-points (k_x,  k_y, k_z) must be identical in electrode calculator and device calculator.

Questions and Answers / Re: DFT calculation with electric field
« on: December 3, 2020, 11:31 »
Dear Jixuan Wu,

For applying E-field in DFT optimization (or in ab initio MD) one would also use the BornEffectiveCharges (always computed from DFT) to compute the impact of E-field on DFT energy and forces. This is something we are working on, but we do not yet have a working prototype.


Hi Hadi. When you say "open it", do you mean opening the NanoLab GUI (quantumatk binary)? Did you try running atkpython from Terminal? And do you have a license server running?

Don't read the Fermi level from the log files, use instead the ChemicalPotential analysis object, as done in the tutorial you mention.

Please post the question in the public forum, so that more people are available to answer.

Questions and Answers / Re: IV Characteristic
« on: September 23, 2020, 11:13 »
The IV Characteristics analyzer can currently not resolve the current in spin contributions. But thank you for the suggestion.

Questions and Answers / Re: Current in spin z
« on: September 23, 2020, 11:11 »
Yes, the difference between spin-up and spin-down, as it says in the Manual.

The brillouin zone points in the repeated cell are not high-symmetry points in the same way as for the minimal cell, so the band paths are different. No surprise there. I suggest you look are the DOS instead; if you normalize properly (e.g. on a per-atom basis), and use well-converged k-point grids for DOS, the DOS should be similar no matter the repetition. 

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