Recent Posts

1

General Questions and Answers / Simulation of doped ZnO with optimization

« Last post by Ruhani on Today at 11:22 »

Hi all

Have you tried of simulation of ZnO with some doping material, and if you used "Optimization", did it take a long time (I mean weeks)? Or did I do something wrong?

Regards

2

Installation and License Questions / Re: Installing QuantumATK-U-2022.12-Linux64.bin

« Last post by Anders Blom on Today at 00:25 »

I will ensure someone with deeper knowledge on Linux takes a look. The warning/error you got seems to indicate it was unable to generate softlinks and/or wrapper scripts, which is actually what "atkpython/bin/atkpython" is. Maybe you will need to set those up by hand.

3

General Questions and Answers / LBFGS

« Last post by Jahanzaib on Today at 00:25 »

Dear Expert
I have studied the LBFGS algorithms and found that during optimization it follow the following steps
•   Minimizing Forces
•   Compute the gradient
•   Update the search directions
•   Line search
•   Update the variables and memory history   
•   Check convergences

I am still confused about LBFGS the how this step could be explain mathematically, Expert please guide me a bit

4

General Questions and Answers / Re: Unable to open bandgap of FeO (GGA+U & HSE06)

« Last post by Anders Blom on Yesterday at 22:24 »

The keyword you are looking for is force_timereversal=False (https://docs.quantumatk.com/manual/Types/MonkhorstPackGrid/MonkhorstPackGrid.html)

5

General Questions and Answers / Re: Windows 11

« Last post by Anders Blom on Yesterday at 22:12 »

I have had a similar experience with other software, actually even on Windows 10. It might be related to security policies. A workaround can sometimes be to use the command-line to run a program, so try to open the "cmd" terminal and run "quantumatk" there.

6

General Questions and Answers / Transmission with Different electrodes

« Last post by AsifShah on Yesterday at 11:15 »

Dear Admin,
I want to calculate zero-bias transmission with different electrodes. I am not an expert at Quantum Transport but will the transmission spectrum depend on the direction of transmission i.e from left to right electrode or right to left electrode?

And how does ATK calculate zero bias transmission?
And how to calculate transmission from left to right and right to left?

7

General Questions and Answers / Quantum ATK on Ubuntu with multiprocessing mode

« Last post by ko4 on Yesterday at 06:35 »

Hello all
I am running the calculation in multiprocessor mode on Ubuntu 18 (or 22). But the calculations freeze at some point. Moreover, for the same script, these are always different points in time. The log file stops filling up, but the workstation remains bootable. Has anyone come across? How to fix?

8

General Questions and Answers / Unable to open bandgap of FeO (GGA+U & HSE06)

« Last post by sukhito teh on June 3, 2023, 11:36 »

Dear Staffs and Users,
I noticed that both GGA+U and HSE06 failed to open the bandgap of FeO. FYI, calculations with VASP can have similar issue, but those can usually be solved by turning off the K-Points symmetry. However,  even if I am setting use_symmetries  = False in AlgorithmParameters, the calculation still assume time reversal symmetry, so I am not sure if similar approach would solve the problem. May I know if there is any suggestion to solve this problem?
Thank you for your time.

best regards,
Sukhito

9

General Questions and Answers / Re: Windows 11

« Last post by Roc2019 on June 3, 2023, 09:50 »

This is not our own experience, can you elaborate?

I can install the latest ATK2022.12-sp1 on my pc with Windows 11 operator system, but the code can not work (run) when double-click the short-cut icon.

Thanks.

10

Installation and License Questions / Installing QuantumATK-U-2022.12-Linux64.bin

« Last post by hagelberg on June 2, 2023, 23:34 »

I'm reaching out with a question related to QuantumATK-U-2022.12-Linux64.bin.  I installed this version on the CADES-Machines at Oak Ridge National Laboratories (ORNL), but I fail when trying to run batch jobs with it.

At the same time, I am successful running the earlier version, QuantumATK-T-2022.03-Linux64.bin, on CADES. Here is an example for a working  QuantumATK-T-2022.03-Linux64.bin submission script:

#!/bin/bash
#SBATCH --nodes 3
#SBATCH --ntasks-per-node 16
#SBATCH --cpus-per-task 1
#SBATCH --exclusive
#SBATCH --mem=50g
#SBATCH -p batch
#SBATCH -A cnms
#SBATCH -t 48:00:00

module load PE-intel
export SNPSLMD_LICENSE_FILE="27020@151.141.244.36"

/home/fhagelberg/QuantumATK/QuantumATK-T-2022.03/libexec/mpiexec.hydra -n 3 /home/fhagelberg/QuantumATK/QuantumATK-T-2022.03//bin/atkpython bias_run_AFM_0.4_gate_polarized-b.py > bias_run_AFM_0.4_gate_polarized-b.log
#END


Here is a submission script I used to test QuantumATK-U-2022.12-Linux64.bin:

#!/bin/bash
#SBATCH --nodes 1
#SBATCH --ntasks-per-node 2
#SBATCH --cpus-per-task 1
#SBATCH --exclusive
#SBATCH --mem=50g
#SBATCH -p batch
#SBATCH -A cnms
#SBATCH -t 4:00:00

module load PE-intel
export SNPSLMD_LICENSE_FILE="27020@151.141.244.36"

/home/fhagelberg/QuantumATK-U/QuantumATK-U-2022.12/mpi/bin/mpiexec.hydra -n 1 /home/fhagelberg/QuantumATK-U/QuantumATK-U-2022.12/atkpython/bin/atkpython MoSe2_H_AFM.py > MoSe2_H_AFM-b.log
#END

This script fails, with the following error message:

/home/fhagelberg/QuantumATK-U/QuantumATK-U-2022.12/atkpython/bin/atkpython: line 2: /slowfs/qatkdev2/bamboo/de02vlbamboo20/bamboo-agent-home/xml-data/build-dir/quantumsource/application/build/atkpython/bin/python: No such file or directory

I also want to mention that, installing  QuantumATK-U-2022.12-Linux64.bin on CADES, I received a success message, but also a note that said "Cannot install wrappers".

Would you have some advice on what to change in my QuantumATK-U-2022.12-Linux64.bin script?

I add that the technical staff of CADES could not help me with this. I sent this question two times to Synopsys Support  - for which I qualify - but did not receive any answer -  I'm hoping for better luck with the QuantumATK forum.