Messages

16

General Questions and Answers / Re: converge problem all again.

« on: March 20, 2017, 07:24 »

Thanks for the response, I try to use higher mesh cut off and let you know the results.
thanks
Rose

17

General Questions and Answers / Re: converge problem all again.

« on: March 19, 2017, 18:21 »

Thanks for the response. Sorry for wrong upload. I did what had been mentioned in the tutorial. The scf calculation is OK in zero bias but as I increase the voltage even in small orders such as 0.02v or sth, it did not converged. I try to use the previous calculations for the run but no convergence achieved. Please find the total setup in the attachment.
thanks
Rose.

18

General Questions and Answers / converge problem all again.

« on: March 19, 2017, 08:54 »

Hi,
I got into the problem in converging my system under finite bias. The zero voltage was converged properly, hence, the finite bias voltage is not converged after 250 iterations. I check all including increasing history step, reduce damping factor, etc.
Any idea how can I solve it? I attached the device,py for further detail.
thanks
Rose

19

General Questions and Answers / Re: got an error in tutorial Au(111)-pentacene crystal interface

« on: March 24, 2016, 07:23 »

Thanks...nice tutorial.

20

General Questions and Answers / got an error in tutorial Au(111)-pentacene crystal interface

« on: March 22, 2016, 11:04 »

Hi everyone,

I got an error when running the tutorial " An Au(111)-pentacene crystal interface" by address:
 
http://quantumwise.com/documents/tutorials/latest/Au_Pentacene/index.html/chap.device.html

in the part "Local density of states".

When I run it everything is fine till I reach

#Find the z-spacing
dX, dY, dZ = ldos.volumeElement().inUnitsOf(Ang)
dz = dZ.norm()
shape = ldos.shape()
z = dz * numpy.arange(shape[2])

which i got following error:

<module>
    dz = dZ.norm()
AttributeError: 'numpy.ndarray' object has no attribute 'norm'

what i should i do to solve it?
thanks
Rose

21

General Questions and Answers / Re: electron density in AC conductance

« on: February 29, 2016, 17:08 »

Dear Dr Blom,
It seems that I am lost in all the definitions. Sorry. It would be great if you could help me to write a code for electron density in this tutorial (based on PRB 81, 115448 (2010)-appendix). By the way, by G0 i meant the Green function of the basic system not the basic quantum conductance.
thanks in advanced
Rose

22

General Questions and Answers / Re: electron density in AC conductance

« on: February 29, 2016, 17:04 »

Dear Dr Wellendorff,
I meant
http://quantumwise.com/documents/tutorials/latest/LowLevelEntities/index.html/chap.acconductance.html
in this tutorial. The reference is  Yamamoto et. al., PRB 81, 115448 (2010) and electron density is defined in the appendix of aforementioned paper. I try to find that.
yours
Rose

23

General Questions and Answers / electron density in AC conductance

« on: February 27, 2016, 19:25 »

Hi to all,
I am trying to find and plot "electron density" for the structure in AC conductance tutorial of quantumwise as mentioned in the appendix of "Implement AC conductance as in Yamamoto et. al., PRB 81, 115448 (2010)". I got into lots of problem.
Anyone can write a code for it so I can learn it or at least guide me how I should do it. I though the electron density is calculated for each atoms but the size of G0 in this tutorial is far beyond the number of atoms or orbitals in atoms.
thanks in advanced
rose

24

General Questions and Answers / Re: DDOS in AC conductance

« on: January 14, 2016, 22:16 »

hi,
I try to plot DDOS at different "omega" that mentioned in the tutorial.
thanks.
Rose

25

General Questions and Answers / Re: DDOS in AC conductance

« on: January 8, 2016, 09:00 »

Thanks for the comment.
Hence, I want to plot the DDOS in Ac-Impedance Tutorial, which as it can be seen from the code mentioned in
https://www.quantumwise.com/documents/tutorials/latest/LowLevelEntities/index.html/chap.acconductance.html
the results are not save separately and only reported as a matrix. how can i save the results in .nc format so i can input it latter and then perform the DDOS process as you mentioned?
And is that DDOS correct or should change the code for considering AC effects in DDOS too?
yours
Rose.

26

General Questions and Answers / DDOS in AC conductance

« on: January 8, 2016, 06:54 »

Hi,
Regarding the AC conductance tutorial that mentioned in the site, I am really interested to plot DDOS in alternative energies. Would it be possible to help me write a code for it. I have no idea how I should do that.
thanks
Rose

27

General Questions and Answers / Re: no support writing

« on: September 4, 2015, 16:39 »

hi
I try to use the code discussed in
http://quantumwise.com/documents/tutorials/latest/LowLevelEntities/index.html/chap.acconductance.html
In this short tutorial the ac response is discussed. I really interested to see the T(E) as it is common in current studies. In this tutorial, on the other hand, the T is not only depend on E but on omega too, i.e. T(E,omega).
But I can not save it like the usual way nlsave('transmission', T, 'omega') and i got the aforementioned error.
I am really interested to plot the T(E) in different omega. how can I do that?
thanks
Rose

28

General Questions and Answers / no support writing

« on: September 4, 2015, 07:55 »

hi,
I do not like to create a new Topic so i ask here..
how can i save the TransmissionSpectrum based on omega and energy. I try to use nlsave in proper places but i got " no support writing " error.
where should i put nlsave and how to save the transmission spectrum versus omega and energy.
thanks
Rose

29

General Questions and Answers / Re: question on admittance code tutorial

« on: August 28, 2015, 14:23 »

Thanks for the fast response.
Now I got it.
Thanks again
Rose

30

General Questions and Answers / Re: question on admittance code tutorial

« on: August 28, 2015, 14:07 »

Hi,
Thanks.
Then, In the admittance code tutorial in the site, where do we define the calculation parameters? I want to use DFT with my own setup parameters.
yours
Rose.