Messages

1

General Questions and Answers / Optimization of edge hydropassivation MoS2

« on: April 7, 2019, 14:38 »

Dear QuantumATK expert,
  Recently, I optimized  a structure of armchair MoS2 with edge hydropassovation. But  some bonds bteween S and Mo break in the final optimized structure.  I tried to change some parameters and then calculate, but the bonds are still broken. I don't know what's wrong with my script. Please give me some guidance.
  My script and the opyimized structure in the attachments.
  Thank you!
 

2

General Questions and Answers / Re: spin-polarized IV curve

« on: August 25, 2018, 05:33 »

Sorry, the log file is too large. I can only upload a part of the file.

3

General Questions and Answers / Re: spin-polarized IV curve

« on: August 23, 2018, 09:39 »

Thank you for your reply.  my  scripts and log-files are in the attachments.

4

General Questions and Answers / spin-polarized IV curve

« on: August 23, 2018, 04:39 »

Dear sir,
 I am working on a defective system depending on spin-polarized. The band structure shows spin  splitting phenomenon. What's more,  the band gaps of spin up and spin down are different. However, the IV curves of  spin up and spin down are same. I want to know why the currents of spin up and spin down are same.
 Looking forword to your replies!

5

General Questions and Answers / Re: Band structure

« on: July 11, 2018, 16:01 »

Sorry, if I use the Bulk Tools--Supercell to create a supercell, the lattice type of this supecell can only be unit cell? Moreover whether the Bulk Tools--Swap Axes can only use to swap the axes when the lattice type is unit cell? Can I swap the axes when the lattice type is hexagonal? Apologize again for my interruption!

6

General Questions and Answers / Re: Band structure

« on: July 11, 2018, 15:31 »

I seem to understand. Thank you for your help sincerely!

7

General Questions and Answers / Re: Band structure

« on: July 11, 2018, 11:09 »

The script uses to calculate band structure when its lattice type is hexagonal:
# Calculator
# -------------------------------------------------------------
#----------------------------------------
# Basis Set
#----------------------------------------
basis_set = [
    GGABasis.Hydrogen_DoubleZetaPolarized,
    GGABasis.Antimony_DoubleZetaPolarized,
    ]

#----------------------------------------
# Exchange-Correlation
#----------------------------------------
exchange_correlation = GGA.PBE

k_point_sampling = MonkhorstPackGrid(
    na=15,
    nb=15,
    )
numerical_accuracy_parameters = NumericalAccuracyParameters(
    k_point_sampling=k_point_sampling,
    )

calculator = LCAOCalculator(
    basis_set=basis_set,
    exchange_correlation=exchange_correlation,
    numerical_accuracy_parameters=numerical_accuracy_parameters,
    )

bulk_configuration.setCalculator(calculator)
nlprint(bulk_configuration)
bulk_configuration.update()
nlsave('band.nc', bulk_configuration)

# -------------------------------------------------------------
# Bandstructure
# -------------------------------------------------------------
bandstructure = Bandstructure(
    configuration=bulk_configuration,
    route=['G', 'M', 'K', 'G'],
    points_per_segment=200,
    bands_above_fermi_level=All
    )
nlsave('band.nc', bandstructure)
 when its lattice type is unit cell, the diffecence of script is the band structure:
# -------------------------------------------------------------
# Bandstructure
# -------------------------------------------------------------
bandstructure = Bandstructure(
    configuration=bulk_configuration,
    route=['G', 'Z'],
    points_per_segment=200,
    bands_above_fermi_level=All
    )
When I create the supercell, its lattice type becomes  unit cell. In Bulk Tools--Lattice Parameters,  keeping Cartesian coordinates constant when changing the lattice, I change the lattice type  from unit cell into hexagonal. Then using the Bluk Tools--Fit Cell to make all the elements in the lattice. But the lattice type becomes unit cell again. So I change it into hexagonal once again. Last make the coordinates from Cartesian into fractional. In fact I  don't know whether this  mesthod is right or not, but I want to get  band structure of the supercell whosh lattice type is hexagonal.
Please tell me what's wrong.Thank you very much!

8

General Questions and Answers / Band structure

« on: July 10, 2018, 16:21 »

Dear sir,
I meet a problem when I calculate the band structure of a supercell with different lattice type. For a structure, when its lattice type is unit cell , I can calculate the band structure. However,  when  the lattice type is changed into hexagonal, all the calculated energy band are straight and parallel. Please tell me what caused this phenomenon and how can I get the correct band structure? Thank you!

9

Installation and License Questions / Unable to connect to license server

« on: April 8, 2018, 15:34 »

Dear professional,
    I use the Virtual NanoLab 2016.4 software since last year and it  always works well. However,  the  Virtual NanoLab 2016.4 can not calculate the simulation results  recently. It is caused by the licenses error, but I do not know how to solve it. The detailed errors are as follows:
License Error: (Internal: 501 Feature: ATKPython)

[NETWORK] 6200@io02 - (Err: 15) Unable to connect to license server

License configuration (environment variables):
---------------------------------------------------------------------------
QUANTUM_LICENSE_PATH = '6200@io02:/gpfs1/
---------------------------------------------------------------------------
*** Make sure to include the information above when contacting support ***

For assistance on resolving this matter, there are several options:
  Consult the FAQ             : http://quantumwise.com/support/faq
  Find help on the Forum      : http://quantumwise.com/forum
  Read the installation guide : http://quantumwise.com/support/manuals
  Contact support             : support@quantumwise.com

I would be appreciate it if you can help me about the problem.  Looking forward to hearing from you soon!