Messages

121

General Questions and Answers / Re: Simple (?) optimization question

« on: June 15, 2020, 08:04 »

You used the fixed lattice constant of x,y and z in the OptimizeGeometry. If you want to relax it in all axes, untick them not to fix the lattice constant. 

122

General Questions and Answers / Re: moving geometry from labfloor to builder

« on: June 10, 2020, 07:04 »

We recommend to use recent version (Q-2019.12-SP1). If you have an error message. let us know about it.

123

General Questions and Answers / Re: Calculation of IV-curves in Quantumwise

« on: May 28, 2020, 23:25 »

It is same. IVCharacteristics can plot the IV curve. We recommend to use IVCharacteristics.

124

General Questions and Answers / Re: Calculation of IV-curves in Quantumwise

« on: May 26, 2020, 22:53 »

The DFT-LCAO can calculate the device using the NEGF.

If you look at the below linked tutorial, you can see the IV curve in Si device using the DFT-LCAO vs. DFT-semi-empirical method   
https://docs.quantumatk.com/tutorials/silicon_pn_junction/silicon_pn_junction.html

Recent version implements the IVCharacteristics GUI in the study object.
https://docs.quantumatk.com/tutorials/ivcharacteristics/ivcharacteristics.html

125

General Questions and Answers / Re: Magnetic moment

« on: May 24, 2020, 14:20 »

Can you try it?
https://docs.quantumatk.com/manual/Types/MullikenPopulation/MullikenPopulation.html

You can get the QuantumATK documents such as manual, tutorial, publications and so on in the linked website: https://docs.quantumatk.com/.

126

Scripts, Tutorials and Applications / Re: polymers in solution

« on: May 24, 2020, 14:15 »

The nanolab GUI can embed the number of ions and molecules with polymer if it is in the builder.
I think you can control the concentration depending on the weight, number, volume or molar concentration. 

127

Scripts, Tutorials and Applications / Re: polymers in solution

« on: May 22, 2020, 09:24 »

2. In the polymer builder, you can embed molecules in the polymer melt. You can control the ions concentration using the number of molecules.
4. We have glass transition temperature analyzer, end-to-end distances, free volume, polymer segment analyzer, radius of gyration, thermal conductivity, Young's modulus, elastic properties and so on. But mostly upcoming version(R-2020.09) includes GUI for them. In Q-2019.12 version, you can use the glass transition temperature, thermal conductivity, Young's modulus and some of MDAnalyzer functions.

128

Scripts, Tutorials and Applications / Re: How to visualize backbone/side chains in polymers

« on: May 20, 2020, 12:49 »

I will suggest the developer to distinguish the backbone and side chains.
As I known, we don't have the function for it in the current version.
But I have an idea to hide H and distinguish the atomic type (hope it is possible to select the backbone or side chain) using the OPLS atomic tag.
The viewer usually cannot change the configuration. In the builder, you can edit the configuration.
In the selection Tools (Select by Element), you can select the H atoms and delete them with trash icon.
And using the Tags, you can select different atomic types.
In the Graphics Properties, you can distinguish the tags with wished color.

In the viewer, using color by coordinates in the color atoms, you can distinguish the chains with color map.
Unfortunately, it cannot distinguish the backbone and side chain.

 

129

Scripts, Tutorials and Applications / Re: Monomer builder

« on: May 18, 2020, 03:20 »

When I looked at your monomer, you missed bonds information. Your monomer has 44 atoms. But you defined bonds partially. I recommend to save your customized monomer database correctly.
The below part for bonds is what I tested. I can see all bonds and polymer after polymer builder.
Let me know if you have a trouble.

# Add bonds
bonds = [[ 0,  1],
         [ 0,  2],
         [ 0,  3],
         [ 0,  4],
         [ 4,  5],
         [ 4,  8],
         [ 4, 12],
         [ 5,  6],
         [ 5,  7],
         [ 6, 22],
         [ 8,  9],
         [ 8, 10],
         [ 8, 11],
         [12, 13],
         [12, 14],
         [12, 15],
         [16, 17],
         [16, 18],
         [16, 19],
         [16, 20],
         [17, 22],
         [17, 23],
         [17, 24],
         [18, 21],
         [18, 31],
         [19, 35],
         [19, 36],
         [19, 37],
         [20, 32],
         [20, 33],
         [20, 34],
         [21, 25],
         [21, 26],
         [21, 27],
         [22, 25],
         [22, 30],
         [25, 28],
         [25, 29],
         [26, 38],
         [26, 39],
         [26, 40],
         [27, 41],
         [27, 42],
         [27, 43]]
monomer_1.setBonds(bonds)

130

General Questions and Answers / Re: equilibrate water molecules in a box

« on: May 13, 2020, 09:11 »

Have you tried to use Packmol in builder? Using the Packmol, you can quickly fill water molecules in a box.

131

General Questions and Answers / Re: Is it possible to simulate MoS2 FET (2um channel length) in ATK?

« on: May 13, 2020, 08:05 »

You will be interested in the  QuantumATK section of  https://www.synopsys.com/content/dam/synopsys/silicon/newsletters/tcad-news-dec2019-nl.pdf.

132

General Questions and Answers / Re: templates in structure viewer

« on: May 13, 2020, 07:59 »

Thank you for your idea. But unfortunately, QuantumATK doesn't have the function. I will ask a developer to consider it.

133

Scripts, Tutorials and Applications / Re: How to define atom types and add them properly

« on: May 11, 2020, 10:12 »

Upcoming version will include an automatic definition for the atom-type in OPLS-AA force field. Current version needs to define the atom-type as a tag manually.
I attach the document for how to set the monomer tag with OPLS force field. You can also see to create a new database.

134

General Questions and Answers / Re: Basis set

« on: May 7, 2020, 09:17 »

It depends on material.
It will be helpful to see the manual page:
https://docs.quantumatk.com/manual/technicalnotes/atk_pseudo_basis/atk_pseudo_basis.html

135

General Questions and Answers / Re: NPT calculation

« on: December 13, 2019, 14:37 »

There are NPT Martyna Tobias Klein and NPT Berendsen with pressure tensor of 3 directions.
See https://docs.quantumatk.com/manual/Types/NPTMartynaTobiasKlein/NPTMartynaTobiasKlein.html or
https://docs.quantumatk.com/manual/Types/NPTBerendsen/NPTBerendsen.html