Messages

16

General Questions and Answers / A long duration job in quantumwise 2016.4 showing reglar error

« on: October 18, 2017, 12:42 »

While running a long duration job we are continiously getting the same error. Please help

Screene-shots attached.

17

General Questions and Answers / Re: getting text data from graph

« on: September 19, 2017, 11:01 »

Thanks for the reply.  The option you are talking about is not available with I-V, dI/dV and d2I/dV2 curves generated with IETS run. Kindly, help.

18

General Questions and Answers / getting text data from graph

« on: August 26, 2017, 11:29 »

While analyzing IETS data in 2016 version, I-V, dI/dV, d2I/dV2 curves are easily obtained but from the graph one can not save the text data. Kindly help how to get this text data or how to save these data from the graphs.

Sabyasachi Sen

19

General Questions and Answers / error in MPSH run

« on: March 8, 2017, 12:24 »

Please see the attached screen shot where it shows in MPSH run in spin down channel of a two -probe run. It worked well with up channel, suggest how do I get spin down MPSH states.

with regards,


Sabyasachi sen

20

General Questions and Answers / Re: error in transmission spectra run at a specific vibrational modes

« on: February 18, 2017, 12:13 »

In my machine VNL2015.1 is installed, shall I have to install ATKpyton separately. I have only given a run to the programme using the comman, atkpython  filename.py > filename.out

21

General Questions and Answers / How to get the elements of scattering matrix and scattering rate

« on: February 18, 2017, 08:04 »

Dear Sir,

Kindly inform me how to get elements of scattering matrix in IETS run; or how to get scattering rate in IETS calculations.

with regards,

Sabyasachi Sen

22

General Questions and Answers / Re: error in transmission spectra run at a specific vibrational modes

« on: February 18, 2017, 07:58 »

I have tried but again it failed. I reattach the input and screen shot taken showing the error.

Sabyasachi Sen

23

General Questions and Answers / error in transmission spectra run at a specific vibrational modes

« on: February 16, 2017, 13:02 »

I attach herewith the input and output of a transmission spectra run at a specific vibrational modes. But it did not run, kindly opine how to correct the input file.

with regards,

Sabyasachi Sen

24

General Questions and Answers / Generation of es states and MPSH states during IETS run

« on: December 24, 2016, 12:54 »

The .nc file obatined with my IETS run is showing error while trying to get es states needed for MPSH states calculations. However, with elastic scatterings (usual one) it works well. Kindly suggest, how to do it with IETS case.

25

General Questions and Answers / Restarting a IETS run

« on: August 6, 2016, 11:11 »

Dear Sir

Let me know the command for restarting a IETS job. In our machine similar programme has been running for few days, .nc file was developed but job terminated afterwords due to power failure. Now, please suggest, how to restart the job from the said .nc file, which already keeps dynamical matrix,  vibrational modes and only the transmission job is left with.

Kindly reply,

Sabyasachi Sen

26

General Questions and Answers / numerical data such as intensity of vibration/vibational amplitude in IETS run

« on: July 16, 2016, 13:56 »

I furnish below part of the result obtained with a IETS run;

------------------------------------------------------------------------------+
| Vibrational Mode Report |
| ---------------------------------------------------------------------------- |
| K-point = [0.000000, 0.000000, 0.000000] (fractional) |
+------------------------------------------------------------------------------+
Mode index Energy Wavenumber
+------------------------------------------------------------------------------+
Mode 0: -3928.83 meV -31688.14 cm^-1 (eigenmode available)
Mode 1: -3478.62 meV -28056.95 cm^-1 (eigenmode available)
Mode 2: -3084.02 meV -24874.30 cm^-1 (eigenmode available)
Mode 3: -2952.32 meV -23812.08 cm^-1 (eigenmode available)
Mode 4: -2084.22 meV -16810.40 cm^-1 (eigenmode available)


The problem is there are altogether 82 modes available. Energies are probably phonon energy. In the output it is written 'eigenmode available'; but which vibartional mode is important would be understood if numerical data such as intensity of vibration/vibational amplitude is known.  Kindly, inform me how to get the intensity of various vibrational mode so that we can make transmission spectrum calculation only on those significant modes.

27

General Questions and Answers / eigenvalue of vibrational modes in IETS run

« on: July 9, 2016, 12:02 »

Kindly highlight me how to get eigenvalue of vibrational modes form Vibrational Mode Report  in IETS run using a twoprobe  relaxed geometry.

28

General Questions and Answers / unequal occupation in 2 spin channels of AFM arrangement

« on: October 25, 2015, 08:18 »

TMR caln using magentic electrode, insulating tunnel barrier shows unequal occupation in 2 different spin channels in AFM arrangement as per .es file. This is ambiguous as unequal occupation implies net spin even with AFM arrangement. Kindly explain.

29

General Questions and Answers / Blue and Green lines of transmission path-not known

« on: July 1, 2015, 12:35 »

Kindly help me in identifying the meaning of Blue and Green lines of transmission path attached as .jpeg file with this query. Please also note in the output only spin up data is presented (see output and .py file) for spinpolarized calculation. Please help me in getting data of both spin up and down. Also illustrate the meaning of various terms in the outpt file.

30

General Questions and Answers / how to extract spin dependent transmission pathways from the related .nc file

« on: June 13, 2015, 10:49 »

Let me know how to extract spin dependent transmission pathways from the related .nc file.
Its very urgent.