61
General Questions and Answers / Re: Optimization issue with mos2
« on: October 30, 2019, 23:44 »
I am sorry...after listening to you I realized my structure was not correct. This is what I am working on.
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62
General Questions and Answers / Re: Optimization issue with mos2
« on: October 30, 2019, 18:05 »
okay I will try. Actually I am trying to do geometry optimization of a mos2 4x4x1 supercell and I am stuck for past 10 days. Don't know what to do next nothing is working. I have tried few methods as reported in literature 
63
General Questions and Answers / Re: The Slater-Koster parameters file Mo-Mo.skf was not found.
« on: October 30, 2019, 18:03 »
okay
64
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?
65
General Questions and Answers / Re: SCF Loop restarting again
« on: October 30, 2019, 11:01 »
Is there any tutorial on how to set preconditioner or can you suggest what to insert there?
66
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.
67
General Questions and Answers / Re: Error "No PairPotential given..."
« on: October 29, 2019, 17:52 »
I am not able to understand what is going wrong...do I need to do something with the lattice parameters or what...
68
General Questions and Answers / Re: Error "No PairPotential given..."
« on: October 29, 2019, 17:40 »
I tried using DFT-LCAO with FHI-DZP but it resulted in bond breaking.
69
General Questions and Answers / Re: Optimization issue with mos2
« on: October 29, 2019, 12:10 »
Okay I might have created the initial structure in the wrong way. Also do I have to maintain the b/a and c/a ratio in the lattice parameter for this or will it come to proper values after optimization.
70
General Questions and Answers / Re: Error "No PairPotential given..."
« on: October 29, 2019, 11:19 »
Okay but the Slater Koster has missing parameters so i am not able to use that.
71
General Questions and Answers / Re: Optimization issue with mos2
« on: October 29, 2019, 09:39 »
the log file for the above is not getting uploaded so please check this link https://drive.google.com/open?id=1m7OKuPCVioAQDdNRxNLZAE4Aepml2s7J
72
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?
73
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.
74
General Questions and Answers / Re: Not getting bandstructure after completing the simulation
« on: October 25, 2019, 07:28 »
Okay I'll try that
75
General Questions and Answers / Re: Not getting bandstructure after completing the simulation
« on: October 23, 2019, 07:57 »
Please find the log file and the script file in the attachment.