Messages

76

General Questions and Answers / Re: Regarding Bonding

« on: November 4, 2020, 12:53 »

Tune the Fuzz Factor in the Graphics properties of builder.
It just allows tuning threshold for maximum bond distance visualized with sticks  in the Builder. 
Note that the Builder does not know anything about the chemistry of your material. It means that having two atoms geometrically connected or not is just visual thing. Concluding on whether two atoms chemically connected can be done only after analysis of the actual electronic structure.

Refer to https://forum.quantumatk.com/index.php?topic=5887.0

77

General Questions and Answers / Re: Error when starting the QATK scriptor from builder

« on: November 4, 2020, 12:44 »

Good to hear about it.

78

General Questions and Answers / Re: Error when starting the QATK scriptor from builder

« on: November 3, 2020, 08:19 »

It will be safe to create new project using the new directory. Then you can import and send to it. Can you try it?

79

General Questions and Answers / Re: Projected Density of states for spin polarized calculations

« on: November 3, 2020, 08:18 »

Which version do you use for it? The recent version uses .hdf5 instead .nc file.

80

General Questions and Answers / Re: SCF convergence

« on: November 3, 2020, 08:12 »

This is not easy to guide it.
But if you have a large or complex configuration, you can try to converge step by step as a rough and constraint condition at first, then tighter condition using the pre-optimization configuration.

81

General Questions and Answers / Re: Error when starting the QATK scriptor from builder

« on: October 30, 2020, 12:22 »

Can you delete the Builder_stash.hdf5 in the project directory(you will delete all previous builder configuration, if you don't want it, you can create a new project and open the builder.) and try to import it again? Then let us know about it.

82

General Questions and Answers / Re: NEB return zero value of activation energy

« on: October 30, 2020, 12:18 »

Thanks for your update. Good to know about it.

83

General Questions and Answers / Re: Error when starting the QATK scriptor from builder

« on: October 29, 2020, 16:00 »

In the R-2020.09 version, it works without any problem.
Can you try to save as .py or .hdf5 and send it to scripter?

84

General Questions and Answers / Re: zero point energy

« on: October 27, 2020, 16:17 »

Please contact to your regional sales.

85

General Questions and Answers / Re: zero point energy

« on: October 27, 2020, 11:42 »

If you have a valid license, you can download it in SolvNetPlus.
You need the Q-2020.09 to use Hydrogen2 for D2.

See more information:
https://www.synopsys.com/support/licensing-installation-computeplatforms.html

86

General Questions and Answers / Re: zero point energy

« on: October 23, 2020, 12:30 »

Unfortunately, I have a same problem in the previous version. Can you update the version of Q-2020.09?

87

General Questions and Answers / Re: zero point energy

« on: October 20, 2020, 09:53 »

You are right. It works from R-2020.09 version.
Before R-2020.09, the isotope can define a new element type (class) with modified mass and use that in the element list.
The below tutorial includes the C14 isotope with a new element type.
https://docs.quantumatk.com/tutorials/thermoelectrics_cnt_isotope/thermoelectrics_cnt_isotope.html

88

General Questions and Answers / Re: NEB return zero value of activation energy

« on: October 17, 2020, 11:51 »

During the NEB optimization, your image with the max energy barrier has been changed from number 4 to 0. After changing into image 0 (initial point), it shows 0 in energy barrier. You can compare without optimization and with optimization. If you use R2020-09 version, NEB hdf5 includes both objects(NudgedElasticBand_0:before optimization, NudgedElasticBand_1: after optimization). Can you check whether you setup a reasonable NEB path?

89

General Questions and Answers / Re: zero point energy

« on: October 17, 2020, 05:55 »

Deuterium is Hydrogen2. Instead of Hydrogen, you can directly use Hydrogen2 without any additional part. If you want to confirm the atomic mass, type configuration.atomicMasses() in the console of builder. You can see PhysicalQuantity([2.0, 2.0],amu) for D2.

# Define elements
elements = [Hydrogen2, Hydrogen2]

90

General Questions and Answers / Re: is there anyway to change the font of fat bandstructure to Times New Roman

« on: October 15, 2020, 11:37 »

You can change the font in the preferences of Nanolab. But when I checked it in the fat bandstructure plot, it didn't work automatically. You may need to modify manually.