Messages

1

General Questions and Answers / Re: Checkpoint handler

« on: June 2, 2019, 07:06 »

Sir
            Actually I got the solution and it is simple. It is not required to create a new checkpoint in the second calculation. It will keep on updating the checkpoint from which it has started.

2

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.
           

3

General Questions and Answers / Re: Fat Bandstructure

« on: January 13, 2019, 12:03 »

Can the data be exported?

4

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?

5

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?

6

General Questions and Answers / Re: Fermi level value in log file

« on: November 9, 2018, 12:02 »

 Thanks Petr

7

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?   

8

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?

9

General Questions and Answers / Re: Mobility

« on: August 16, 2018, 15:07 »

Thank You Petr   

10

General Questions and Answers / Re: Mobility

« on: August 16, 2018, 12:51 »

Could you please reply 

11

General Questions and Answers / Re: Critical point (CP) analysis

« on: August 8, 2018, 09:29 »

            If anyone have the information, please reply

12

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?

13

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?

14

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?
         

15

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?