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Topics - njuxyh

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i recently encountered a problem with atk-2019-12-sp1. I want to change the font of the horizontal and vertical axis labels of the fat bandstructure to Times New Roman,  how to deal with it? because a lot of journal needs that font.


Dear Supporter:
i have finished IV  characteristics calculation, and now I want to calculate the device of density if states Vds AV at BV Vgs,   
but when i used Analysis from file ---->select the iv characteristic hdf5 file, and shows below, there is no option let me select the specific Vds at Vgs .
so i am wondering how to continue to calculation the Device density of states based on already ready iv characteristic hdf5 file.
thanks very much if you could give me some hints.

Hi, I know if at some bias point for example at 0.4v,  the calculation did not convergence, I can try some setting such as   damping_factor.
i don how to write the script to reset these parameters.where to add the resetting parameter?
i read a convergence zero bias hdf5 file as a start point

path = './test-t-relax.hdf5'
configuration = nlread(path, object_id='DeviceConfiguration_0')[0]

# -------------------------------------------------------------
# IV Curve
# -------------------------------------------------------------
biases = [0.000000, 0.100000, 0.200000, 0.300000, 0.400000, 0.500000,
          0.600000, 0.700000, 0.800000, 0.900000, 1.000000, 1.100000,

kpoint_grid = MonkhorstPackGrid()

iv_curve = IVCurve(
nlsave('iv-t.hdf5', iv_curve)

Hi supporter:
in the webinar, there is an introduction about ParallelDevicePerformanceProfile , but I do not know how to use it.
because I have not found the option in the vnl, it is done by writing scripts manually?

Hi :
i found the add-on plugin is smaller than 2018-06 version.such as twist tool in coordinates tools?
 it is needed for me to build cells.
please add them in the newest version 2019.

thanks very much.

i have a py input file generated by 2018.06 version, and I am wondering it can be run by latest 2019-03 version?

Hi :
i have put configuration relaxation calculation together with iv calculation see figure. i am wondering the iv calculation is for unrelaxed configuration or relaxed configuration?

General Questions and Answers / how to make the PLDOD more smooth?
« on: February 28, 2019, 04:22 »
Hi all:
i plot PLDOS of a pn junction and found the PLDOS is not smooth at some region,  it is unphysical, because the smoothless region in fact is the same with the smoothy region in the channel. 

so i want to make it more smoothy like <<effective first-principles calculation of phonon-assisted photocurrent in large-scale solar cell device>> Figure 1.

i am wondering how to set parameters? more E-dos and K in PLODS option?

Dear all:
i have 20 cores and 64g memory in a node. current I have a FET device and want to calculate iv curve.
and i tested the usage memory and found it needs 8gb/core.
so my question is i want to use as many as possible cores to speed up calculation,i.e ~20 cores,
but according to the estimation of memory, i have to reduce cores to 7~8 cores..
so is there any solution to set parameters to use less memory per core, so that i can use more cores in my node.

thank you very much

Dear ALL:
there are two points in gate-source plot did not convergence. see the following figure.
 so i am wondering  how to recalculate the two convergenced points?
and then merge the other convergence points together once again
 to get  the on/off ration and other physical values?


i set the dielectric region over the electrode repetition in the scattering region, but you see in the figure following,  above the true electrode, the VNL did not copy the dielectric  region.
so iam wondering how the ATK treat the gate region, in my situation?
the dielectric region has a direct effect on the true electrode  ?

PS: the 2018-6-version, it seems we are allowed to add a gate on true electrode。

Hi :
recently, i have plot a PLDOS of P-i-N  junction model, and found the pictures look like  that :
i guess it is the too short channel length or too heavily doped on N region or p region? THANKS VERY MUCH IF SOMEONE COULD HELP ME

Hi all:
I have the question is because as I know in a short channel in devices, i.e under the electron mean free path about 1 um, the electron transport belongs ballistic transport, the electron-phonon coupling can be omitted. is there any necessity to take the inelastic current into account?

if we consider the temperature effect on the transport properties? it is necessary to take the inelastic current into account although the short channel about 1nm?

please help me make this concept clear.
thanks very much?


Hi ;
i want to modify the Y  coordinates of 50  atoms which have a tag,for example "selection atoms",
every atom should be added random delta Y  on its original Y coordinate.
i think it is not wise for me to add the delta Yone by one
so it would be done by making a program in the builder console.
i have three questions:
how 'to extract the 50 atoms Y coordinates in builder console? which function should be used?
and how to generate a random number?
and how to update the modify Y coordinates?
I am very sorry I am a newer python programmer. how to use the builder console, would you please give me some hints?

thanks very much

Hi :
i want to see the band split due to the soc,  and i am wondering the pseudoDojo pp can support this kind calculation?

thanks very much

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