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General Questions and Answers / Measuring lattice constant
« on: January 2, 2020, 08:35 »
After I have optimized a geometry, how can I check what is the lattice constant after optimization?
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General Questions and Answers / Problem adding H2 molecule
« on: December 26, 2019, 05:58 »
I am unable to find H2 molecule in the database and when I am trying new configuration to create H2 molecule it is overlapping. Also when I am trying to bring to H atoms close no bond is forming. How do I add H2 molecule for sensing purpose?
18
General Questions and Answers / Problem in functionalization of rgo
« on: December 19, 2019, 05:33 »
I am trying to functionalize rgo nanosheet with OH group however on performing geometry optimization it is moving away by breaking the bond. Please help. Also my nanosheet looks different from those in reported papers. Is something wrong with my structure?
19
General Questions and Answers / Difference in making graphene nanosheet using repeating and using plugin
« on: November 29, 2019, 06:20 »- Will there be a difference if I used nanosheet plug-in in ATK to create a graphene nanosheet instead of manually doing.
- I am having confusion in manually making a nanosheet cause I always end-up in create a graphene nanoribbon, is there any tutorial or could you help me with the same?
20
General Questions and Answers / Error with geometry optimization of rGO
« on: November 26, 2019, 08:02 »
I am trying to perform the geometry optimization of rGO however I am getting an error "No Pair Potential found" . Please find the script and error file in the attachment.
21
General Questions and Answers / Incorporating periodic boundary condition in monolayer
« on: November 13, 2019, 06:26 »
How do I incorporate a periodic boundary condition in a monolayer for studying it's physisorption properties?
22
General Questions and Answers / Is density mesh cut-off and convergence criterion for energy same?
« on: November 13, 2019, 06:10 »
I read somewhere that
2. Also how do I incorporate the above statements in my ATK script?
3. And what does the part "...the total energy was converged to be better than 10meV..." mean?
Quote
The total energy was converged to be better than 10meV for a plane wave cutoff of 500eV.1. So is the convergence criterion speaking about dE?
The convergence criterion for energy is chosen to be 104 eV between two consecutive steps...
2. Also how do I incorporate the above statements in my ATK script?
3. And what does the part "...the total energy was converged to be better than 10meV..." mean?
23
General Questions and Answers / Creating a supercell from unit cell
« on: November 11, 2019, 05:44 »
Can I optimize a unit cell and then use the same as a supercell? Would it be a valid approach. I am thinking of creating a 4x4x1 MoS2 supercell by optimizing a unit cell.
24
General Questions and Answers / Bonds disappearing after optimisation
« on: November 6, 2019, 14:11 »
I tried to run geometry optimization and it converged however all the bonds disappeared.
25
General Questions and Answers / The Slater-Koster parameters file Mo-Mo.skf was not found.
« on: October 30, 2019, 11:18 »
I am trying to use slater-koster but parameters are missing and I could not find it on dftb.org as well. In this page https://docs.quantumwise.com/tutorials/transmission_gr_mos2/transmission_gr_mos2.html
there it is given that "ATK contains a Slater-Koster model (DFTB) for Mo-S already". Where can I find that?
there it is given that "ATK contains a Slater-Koster model (DFTB) for Mo-S already". Where can I find that?
26
General Questions and Answers / SCF Loop restarting again
« on: October 30, 2019, 10:04 »
I used plane wave basis set for geometrical optimization of MoS2 4x4x1 supercell however the SCF loop is starting again even though it converged a while back.
27
General Questions and Answers / Optimization issue with mos2
« on: October 29, 2019, 09:36 »
I am trying to optimize mos2 monolayer using LCAO however the resulting structure has S-S bond formation. Can you suggest why this is happening and what is the alternative?
28
General Questions and Answers / Error "No PairPotential given..."
« on: October 29, 2019, 08:53 »
I am trying to perform the geometry optimization for mos2 monolayer using semi-empirical extended huckel method however it is showing this error in the log file, " No PairPotential given, which is required in order to calculate forces or stress." Also for Slater-Koster method there is no parameter file found. Please help.
29
General Questions and Answers / Not getting bandstructure after completing the simulation
« on: October 1, 2019, 09:50 »
I made a graphene armchair nanoribbon, 8 atoms wide. I optimized it geometrically. After optimization I used bandstructure script on it and I did not get any bandstructure file after completion of simulation.
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