Messages

31

General Questions and Answers / energy contour plot for band structure

« on: January 19, 2018, 06:15 »

Hi,

I wonder if there is a way to generate energy contour plot for the BZ as in the attached file.

Thanks.
jiwon

32

General Questions and Answers / Running multiple VNL

« on: January 15, 2018, 22:23 »

Hi,

I have a trouble to run more than one VNL.
Whenever I try to run more than one VNL (for example, running one VNL in my server and the other in my lab top), I got license configuration error.
So, running only one VNL is allowed.
I have three parallel running license. And I though # of VNL execution simultaneously does not depend on the # on licenses. But even if it is true, I can run only one VNL.
Can you explain me why I have this issue?

Thanks.
jiwon

33

General Questions and Answers / Re: Parallelization of PDOS calculation

« on: January 10, 2018, 08:18 »

Thanks for your response.
I will check speed up with more different number of cores, and then will get back to you.

jiwon

34

General Questions and Answers / Parallelization of PDOS calculation

« on: January 8, 2018, 00:44 »

Hi,

I have tested PDOS calculation using different number of cores.

It seems that assigning more cores does not help to reduce the running time.
I have tested 2, 4 and 40 cores.

In my calculation, I have converged potential calculation for a device.
Device is periodic in the device width direction (direction perpendicular to the transport direction).
So, I use several transverse modes in the calculation.
And # of transverse mode is 29.

I thought PDOS calculation might be parallelized in transverse modes, but it seems not because I don't see much speed up with more cores.
Can anyone tell me how parallelization of PDOS calculation is done?
If I understand this, I think I could assign cores more wisely.

Thanks.
jiwon

35

General Questions and Answers / Re: Image file generation from builder

« on: December 20, 2017, 04:46 »

Thank you so much! I will try it with viewer.

36

General Questions and Answers / Image file generation from builder

« on: December 20, 2017, 03:34 »

Hi,

I am trying to generate image file from builder.
Is there any options to control the quality of image? It seems there is no control over it.
And can we control the background color in builder? I know that we can change the background color when we save it in image, but I want to know if it is possible changing the background color in builder itself.

Thanks.
jiwon

37

General Questions and Answers / Re: device simulation error

« on: September 19, 2017, 23:32 »

I see. I will try your suggestions.
Appreciate it.

jiwon

38

General Questions and Answers / Re: device simulation error

« on: September 19, 2017, 10:01 »

Thanks!!

39

General Questions and Answers / Re: device simulation error

« on: September 19, 2017, 00:22 »

Thanks Ulrik.

I have tested it without Grimme correction, but it didn't make difference.

jiwon

40

General Questions and Answers / Re: device simulation error

« on: September 18, 2017, 04:45 »

Hi,

I tried your suggestions but all failed.

I attached my input file and log file again.
I though only 5nm monolayer should not have any memory problem. But it seems not.

Can you check if it is really memory problem? and give me any other advices?

Thanks.
jiwon

41

General Questions and Answers / Re: device simulation error

« on: September 12, 2017, 09:56 »

Thanks for your response.

To follow your suggestion,

equilibrium_method = GreensFunction(
    processes_per_contour_point=2,
    )

in my above case, since I have 96 contour points, do I need to have 192 cores?
My license restriction is 100 cores. Then, is there any way to reduce contour points?


And here is the additional error message that I got from terminal, not in log file.

[jchang@dirac0 Device5nmSbCh]$ [proxy:0:3@dirac0] HYD_pmcd_pmip_control_cmd_cb (pm/pmiserv/pmip_cb.c:885): assert (!closed) failed
[proxy:0:3@dirac0] HYDT_dmxu_poll_wait_for_event (tools/demux/demux_poll.c:76): callback returned error status
[proxy:0:3@dirac0] main (pm/pmiserv/pmip.c:206): demux engine error waiting for event
[mpiexec@dirac0] HYDT_bscu_wait_for_completion (tools/bootstrap/utils/bscu_wait.c:76): one of the processes terminated badly; aborting
[mpiexec@dirac0] HYDT_bsci_wait_for_completion (tools/bootstrap/src/bsci_wait.c:23): launcher returned error waiting for completion
[mpiexec@dirac0] HYD_pmci_wait_for_completion (pm/pmiserv/pmiserv_pmci.c:218): launcher returned error waiting for completion
[mpiexec@dirac0] main (ui/mpich/mpiexec.c:344): process manager error waiting for completion

Please take a look.

Thanks.
jiwon

42

General Questions and Answers / device simulation error

« on: September 12, 2017, 01:56 »

Hi,

I was trying to run device simulation to get transmission.
It is a very simple structure. Just monolayer 2D material with no gate and it is about only 7nm long.

But I get error message whenever it enters to run device scf loop.

I have tested various number of cores and tried different number of transverse modes and different poisson solver, but all failed.
And I also tested it on other cluster, which showed same error.

Here, I attached input file and log.

Please give me your advice.

Thanks.
jiwon

43

General Questions and Answers / Re: band structure under electric field with LCAO basis

« on: August 15, 2017, 01:26 »

Thanks Daniele. Appreciate  your response.

Let me confirm my understanding.

So, band structure under electric field using LCAO basis,  I have structure of  'electrode-solvent-my material-solvent-electrode'.
'Solvent_dielectric_constant' sets up dielectric constant for two solvent regions in my above structure, right?
And dielectric constant for 'my material' is atomistically treated (don't need to set up by user) as same as in device simulation you mentioned.

Is my understanding right?

Thanks.
jiwon

44

General Questions and Answers / Re: Structural phase of MoS2

« on: August 15, 2017, 01:11 »

Yes, you can confirm it if you want.

45

General Questions and Answers / Re: Structural phase of MoS2

« on: August 14, 2017, 14:21 »

Hi

You can take bulk MoS2 in the data base in ATK.
Search it with MoS2 or Molybdenite in ATK data base.

jiwon