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Topics - Inaoton

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1
General Questions and Answers / Checkpoint handler
« on: May 28, 2019, 13:18 »
Sir
      If i run a calculation from  a checkpoint, and I want to create a new checkpoint on the present calculation, how can I do that?
I tried to save the second checkpoint with another name, I got an error in the calculation and it stopped running. But if i don't create a new checkpoint(second), it was running fine.
           

2
General Questions and Answers / K-points for bandstructure
« on: January 12, 2019, 13:29 »
Hello,
              There is no option for feeding k-points in band structure calculations. How can I give it explicitly in the script?

3
General Questions and Answers / Elastic constants for hybrid organic-inorganic structures
« on: November 25, 2018, 10:50 »
Hello,
           I have a small query on the calculation of elastic constants for hybrid organic-inorganic structures.
         A hybrid organic-inorganic structure shows space group P1 in the builder while in the literature it says tetragonal. So in the calculation of elastic constants, the whole 21 independent elastic constants are calculated. How can I calculate the 5/6 elastic constants for the corresponding tetragonal structure?

4
General Questions and Answers / Fermi level value in log file
« on: November 9, 2018, 09:52 »
Hello 
            1. How is the value of  Fermi level (which exists in the log file) estimated in  the first principles calculation?
            2. Is this value with respect to vacuum (0 eV) or does it have significant importance? 
            3. Can I estimate the band edges of conduction and valence bands  w.r.t. vacuum using the fermi level?   

5
General Questions and Answers / VCA for elements with different valence electrons
« on: September 24, 2018, 07:29 »
hello,
               Is there any way virtual crystal approximation (VCA) be applied to elements with different valence electrons?

6
General Questions and Answers / Mobility
« on: August 6, 2018, 09:02 »
hello  :)
                   In the tutorial given for mobility calculation  mentioned in https://docs.quantumwise.com/tutorials/mobility/mobility.html#a-electron-mobility-k-q-dependent-method , other than mobility,  there is no information given for setting the parameters of other analysis blocks in section 3A. Electron mobility: (k,q)-dependent method. What parameters should we use for Dynamical Matrix, Hamiltonian Derivatives and Electron Phonon Coupling?

7
General Questions and Answers / Carrier recombination rate
« on: August 4, 2018, 15:09 »
Hello
             Is there analysis available in ATK for determining carrier recombination rate?

8
General Questions and Answers / Critical point (CP) analysis
« on: August 1, 2018, 14:58 »
Hello  :)
          Can critical point analysis (obtained by double derivative of imaginary part of dielectric function) for the determination of interband transition energies of semiconductors  be applied for the theoretically computed optical spectrum?
         

9
General Questions and Answers / How to create thin film in ATK
« on: July 29, 2018, 07:06 »
Hello  :)
              Can anyone tell me the procedure to create a thin film from bulk ?
              How to determine the surface lattice vectors , no. of layers and vacuum?
             Is passivation always required?
     

10
General Questions and Answers / Error message
« on: May 8, 2018, 15:10 »
Hello
After one running the script for 39 minutes, I got this error. What is this error for?


Traceback (most recent call last):
  File "4x4x4 supercell-270Ha-band-toten.py", line 925, in <module>
    bulk_configuration.update()
  File "zipdir/NL/CommonConcepts/Configurations/AtomicConfiguration.py", line 1675, in update
  File "zipdir/NL/Calculators/Interfaces/BulkCalculatorInterface.py", line 273, in _update
  File "zipdir/NL/Calculators/DensityFunctionalTheory/LCAOCalculator/LCAOCalculator.py", line 1340, in scfLoop
  File "zipdir/NL/Calculators/DensityFunctionalTheory/LCAOCalculator/SCFLoop.py", line 263, in scfLoopHamiltonian
  File "zipdir/NL/ComputerScienceUtilities/Flowchart.py", line 660, in execute
  File "zipdir/NL/ComputerScienceUtilities/Flowchart.py", line 652, in executeBlock
  File "zipdir/NL/Calculators/Blocks/Checkpoint.py", line 43, in execute
  File "zipdir/NL/Calculators/GenericParameters/CheckpointHandler.py", line 238, in _storeIfNecessary
  File "zipdir/NL/ComputerScienceUtilities/ParallelTools/ParallelTools.py", line 1104, in wrapper
  File "zipdir/NL/IO/HDF5.py", line 387, in _repack
OSError: [Errno 2] No such file or directory

Timing:                          Total     Per Step        %

--------------------------------------------------------------------------------

Diagonalization         :    1324.93 s     662.47 s      55.87% |=============|
Real Space Integral     :     504.21 s     168.07 s      21.26% |====|
Difference Density      :     185.20 s      37.04 s       7.81% |=|
Exchange-Correlation    :     100.71 s      33.57 s       4.25% ||
Neutral Atom Potential  :      90.58 s      90.58 s       3.82% ||
Real Space Basis        :      83.13 s      83.13 s       3.51% ||
Valence Density         :      42.05 s      14.02 s       1.77% |
Constant Terms          :      21.33 s      21.33 s       0.90% |
Hartree Potential       :       6.83 s       2.28 s       0.29% |
Core Density            :       2.99 s       2.99 s       0.13% |
Loading Modules + MPI   :       1.46 s       1.46 s       0.06% |
Mixing                  :       0.21 s       0.11 s       0.01% |
Basis Set Generation    :       0.06 s       0.06 s       0.00% |
Setting Density Matrix  :       0.02 s       0.02 s       0.00% |
Hubbard Term            :       0.00 s       0.00 s       0.00% |
Fixed Spins Term        :       0.00 s       0.00 s       0.00% |
--------------------------------------------------------------------------------
Total                   :    2371.58 s (39m31.58s)

** Back Engine Exception : PETSc error 270090288 of type 1 in Real_PetscCommDestroy:231: 
** Location of Exception : petsc_impl.h:90

11
General Questions and Answers / Substitutional doping
« on: April 16, 2018, 16:11 »
Dear ATK team
                                  I want to dope a particular atom in a crystal by some fraction. And I cannot do so in the unit cell because there is only one atom (the one I want to replace)  in the unit cell. In order to do so, I have to create a super  cell. My question is:
                                 1. Should I optimize the pristine crystal, create super cell  , dope  and then optimize it?
                                                                   "OR"
                                 2. Create a super cell and dope it, then optimize it?

12
General Questions and Answers / Trajectory for Optimize Geometry
« on: April 12, 2018, 08:05 »
Dear ATK team
                  I forgot to save the trajectory. Can a trajectory be generated using the initial and the optimized structure?

13
General Questions and Answers / Effective band structure
« on: April 9, 2018, 12:45 »
Dear ATK team
                  I have built a super cell using a relaxed unit cell. The resulting super cell reconstructs upon ion relaxation. After that I have varied the lattice constant to obtain the equilibrium lattice. Now  I want to calculate the effective band structure.
Should I  drag the the relaxed unit cell onto the effective band structure block for the calculation?

14
General Questions and Answers / Solar Cell device simulation
« on: April 6, 2018, 17:03 »
Dear ATK team
                  I want to compute device characteristics  of the whole hybrid organic-inorganic perovskite solar cell ( consisting of 4 or more layers) in ATK. Is it possible to do so?
                 
                 

15
General Questions and Answers / Supercell optical calculations
« on: March 27, 2018, 13:02 »
Dear ATK team
                                I have calculated optical spectrum for GaAs both for unit cell and super cell and I found both static dielectric constants to be same . But for CH3NH3PBI3, I am not getting the same value, with  lower value in case of super cell, though I am getting band gaps  be equal. How can solve this problem?

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