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Messages - njuxyh

Pages: 1 ... 3 4 [5] 6 7 ... 11
61
General Questions and Answers / Re: VNL.EXE STOP working when i want to see the PDOS OF DEVICE
« on: August 24, 2016, 04:30 »
THANK YOU,

i am very sorry i am not very familiar with python
would you please let me know how to write a complete small *.py file to extract the PDDOS from a existing *.nc ？
thank you for your kindly help

62
General Questions and Answers / how to extract the subthreshold swing (SS)
« on: August 23, 2016, 13:57 »
Hi :

i am facing how to get the subthrshold swing when i calculated the gated device, i found there are one formular(see attachment):

as we know, ATK software can directly get Id at some Vg, so i think the first equation is convenient for me.
but i am wondering at which Vd,  should i calculated Id vs.Vg?
some reference said Vd is the drain biased at saturation, some reference said set x eV , not specified why choose the Vd,

So, would anyone tell me how to choose Vd, it is necessary it is saturation?

thanks very much!!

 

63
General Questions and Answers / Re: VNL.EXE STOP working when i want to see the PDOS OF DEVICE
« on: August 22, 2016, 10:30 »
the NC file is large, about 100M, so I can not attach here, the screenshot is Chinese:)

64
General Questions and Answers / VNL.EXE STOP working when i want to see the PDOS OF DEVICE
« on: August 21, 2016, 15:12 »
HI,
I USE THE atk-2016, when I open the D(E), the VNL says the VNL.EXE will stop, the window will shut up the exe...., my system is WIN10.
has anyone face the same problem?



65
General Questions and Answers / the k-sampling understanding of NiSi2–Si interface documment in the tutorial
« on: August 18, 2016, 07:22 »
Hi all:

i am reading the "NiSi2–Si interface" in  http://docs.quantumwise.com/tutorials/nisi2-si/nisi2-si.html， accrording my undstanding the interface Nisi2-si is 2D slabs, so the k sampling in the x-drection(vacu) should be setted to 1(see figure), why in the documnet the k point in the x is setting to 25, which is the same with that in the y periodic direction.(see figure)


is there anyone can help me undstand this issue

thanks very much!



66
General Questions and Answers / MGGA is suitable for the transport calculation of two-probe configuration
« on: August 17, 2016, 15:22 »
Hi all:

i saw MGGA can give reasonable band gap for bulk, my question is that it is suitable for the transport calulation of two-probe configuration,because i want to get reasonalbe band gap in the transmission spectrum.

thanks very much!!

best wishes

67
General Questions and Answers / how to write python code for read bulk configuration from *.car file
« on: June 16, 2016, 11:12 »
Hi all:

i know that  nlread function  can read car file,  but i do not know how to write  any  continue code to specify the  what is bulk_configuration, bravais_lattice and so on similar with the following :
 # Set up configuration
bulk_configuration = BulkConfiguration(
    bravais_lattice=lattice,
    elements=elements,
    fractional_coordinates=fractional_coordinates
    )

is any can kindly help me.

best wishes

 

68
General Questions and Answers / Re: how to set "the mettallic contact is taken as an electron gas with fixed chemi"
« on: May 22, 2016, 09:41 »
Quote from: Jess Wellendorff on May 19, 2016, 08:22
I think this simply means that they use the standard ATK device configuration for NEGF calculations: Bulk electrodes at the (fixed) chemical potential determined by DFT (a reservoir of electrons) and the central scattering region in between.

thank you, according to your reply, the  semiconductor itself  is used as electrode as well as the scattering region?
because the device figure tells me the scattering region is the same with the electrode.

is there any meaning if we use the semicondutor itself as the electrode?

69
General Questions and Answers / how to set "the mettallic contact is taken as an electron gas with fixed chemi"
« on: May 18, 2016, 10:21 »
Dear All:

i saw a reference <<Effect ofhalide-mixingontheelectronictransportproperties of organometallicperovskites>>;  in that paper, there is a word "the mettallic contact is taken as an electron gas with fixed chemical potential" so i  am wondering how to set the metallic contact with some chemical potential, because the transmission spetrum is done by ATK in that paper.
is there anyone can help me?

70
General Questions and Answers / is channel length can influence the gate effect?
« on: April 6, 2016, 04:24 »
Hi all:

i have a question about the gate effect , my  metal layer thickness is increased to 13 angstrom, but when i add gate voltage to 13 V, the band gap was shift so small, so i am wondering whether the channel length 35 angstrom is too short? the channle length can influnece gate effect?

my two-probe system is attached, the Transmission spectrum at gate 0v and 13 v are also included,

is anyone can help to find the cause why the gate effect so small, my aim is to get a high off-on ration,


71
General Questions and Answers / UnboundLocalError: local variable 'periodicity' referenced before assignment
« on: March 8, 2016, 03:42 »
Hi :
i face a relax problem, the error log is

Traceback (most recent call last):
  File "./relax-Device-fr-relaxed-D3-five-layer-Au-fix-bottom-3layer-fr-relaxed-Au-111-by-vasp-fr-relaxed-Au-by-vasp-change-a-b-POSCAR-relaxed-by-liming.py", line 802, in <module>
    optimizer_method=LBFGS(),
  File "./zipdir/NL/Dynamics/Optimization/OptimizeGeometry.py", line 331, in OptimizeGeometry
  File "./zipdir/NL/Dynamics/Optimization/OptimizeGeometry.py", line 467, in runSimultaneousRelaxation
  File "./zipdir/NL/Dynamics/Optimization/OptimizeGeometry.py", line 376, in runRelaxation
  File "./zipdir/NL/Dynamics/ASEAtomsInterface.py", line 289, in get_forces
  File "./zipdir/NL/Dynamics/ASEAtomsInterface.py", line 164, in _update
  File "./zipdir/NL/Calculators/LCAOCalculator/Analysis/FastEnergyForcesStress.py", line 34, in energyFunction
  File "./zipdir/NL/Calculators/LCAOCalculator/Analysis/FastEnergyForcesStress.py", line 71, in _checkAndUpdate
  File "./zipdir/NL/Calculators/LCAOCalculator/Analysis/FastEnergyForcesStress.py", line 107, in _update
  File "./zipdir/NL/ComputerScienceUtilities/Timer.py", line 45, in __call__
  File "./zipdir/NL/Calculators/LCAOCalculator/Analysis/FastEnergyForcesStress.py", line 106, in <lambda>
  File "./zipdir/NL/Calculators/LCAOCalculator/Analysis/EnergyForcesStress.py", line 254, in calculateLCAOEnergyForcesStress
  File "./zipdir/NL/Calculators/GenericParameters/GrimmeDFTD3.py", line 461, in _adjustStress
  File "./zipdir/NL/Calculators/GenericParameters/GrimmeDFTD3.py", line 495, in _calculateCorrections
  File "./zipdir/NL/Calculators/GenericParameters/GrimmeDFTD3.py", line 670, in __buildCPPObjects
UnboundLocalError: local variable 'periodicity' referenced before assignment

and at the end of output file, , there are information below, i don not konw whether the relax is complete or not, because there are words:  Calculation Converged in 17 steps , does it meaming the relaxed is complete or not?

 
+------------------------------------------------------------------------------+
|                                                                              |
| Size of dense matrices =  3060 x  3060 [143 MB per matrix]                   |
|                                                                              |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
|  213  Au   [   2.079 ,  14.792 ,  66.928 ]   10.98515  -0.01485              |
|  214  Au   [   0.840 ,   9.714 ,  66.939 ]   11.01089   0.01089              |
|  215  Au   [   4.116 ,  12.264 ,  66.939 ]   10.98587  -0.01413              |
|  216  Ti   [   0.859 ,  18.756 ,  67.452 ]    3.86359  -0.13641              |
|  217   S   [   3.337 ,  19.732 ,  67.456 ]    6.08704   0.08704              |
|  218   S   [   2.275 ,  23.070 ,  67.460 ]    5.98240  -0.01760              |
|  219   S   [   4.364 ,  23.102 ,  67.461 ]    5.99040  -0.00960              |
+------------------------------------------------------------------------------+
|  17 E = -503.204 dE =  9.084030e-05 dH =  3.281213e-05                       |
+------------------------------------------------------------------------------+
| Calculation Converged in 17 steps                                            |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
|                                                                              |
| Device DFT Calculation  [Finished Mon Mar  7 16:30:18 2016]                  |
|                                                                              |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
|                                                                              |
| Size of dense matrices =  3060 x  3060 [143 MB per matrix]                   |
|                                                                              |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
|                                                                              |
| Storage of orbitals in real space is disabled.                               |
| Enabling storage requires an additional  1177 MB.                            |
|                                                                              |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
|                                                                              |
| Real space grid sampling is (37, 374, 502) in a, b, and c directions.        |
|                                                                              |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
|                                                                              |
| Real space grid sampling is (37, 374, 101) in a, b, and c directions.        |
|                                                                              |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
|                                                                              |
| Size of dense matrices =   882 x   882 [12 MB per matrix]                    |
|                                                                              |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
|                                                                              |
| Real space grid sampling is (37, 374, 101) in a, b, and c directions.        |
|                                                                              |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
|                                                                              |
| Storage of atomic core grids requires    10 MB per grid                      |
|                                                                              |
+------------------------------------------------------------------------------+

+------------------------------------------------------------------------------+
|                                                                              |
| Real space grid sampling is (37, 374, 101) in a, b, and c directions.        |
|                                                                              |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
|                                                                              |
| Size of dense matrices =   882 x   882 [12 MB per matrix]                    |
|                                                                              |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
|                                                                              |
| Real space grid sampling is (37, 374, 101) in a, b, and c directions.        |
|                                                                              |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
|                                                                              |
| Storage of atomic core grids requires    10 MB per grid                      |
|                                                                              |
+------------------------------------------------------------------------------+

+------------------------------------------------------------------------------+
|                                                                              |
| Real space grid sampling is (37, 374, 101) in a, b, and c directions.        |
|                                                                              |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
|                                                                              |
| Size of dense matrices =  3060 x  3060 [143 MB per matrix]                   |
|                                                                              |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
|                                                                              |
| Real space grid sampling is (37, 374, 101) in a, b, and c directions.        |
|                                                                              |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
|                                                                              |
| Size of dense matrices =  3060 x  3060 [143 MB per matrix]                   |
|                                                                              |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
|                                                                              |
| Storage of atomic core grids requires    52 MB per grid                      |
|                                                                              |
+------------------------------------------------------------------------------+

+------------------------------------------------------------------------------+
|                                                                              |
| Real space grid sampling is (37, 374, 101) in a, b, and c directions.        |
|                                                                              |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
|                                                                              |
| Storage of atomic core grids requires    10 MB per grid                      |
|                                                                              |
+------------------------------------------------------------------------------+

+------------------------------------------------------------------------------+
|                                                                              |
| Real space grid sampling is (37, 374, 101) in a, b, and c directions.        |
|                                                                              |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
|                                                                              |
| Storage of atomic core grids requires    10 MB per grid                      |
|                                                                              |
+------------------------------------------------------------------------------+

| Left electrode chemical potential  =   -4.019404 eV                          |
| Right electrode chemical potential =   -4.019404 eV                          |
+------------------------------------------------------------------------------+

                            |--------------------------------------------------|
Calculating Density Matrix : ==================================================

                            |--------------------------------------------------|
Calculating Kinetic Matrix : ==================================================

                            |--------------------------------------------------|
Calculating Kinetic Matrix : ==================================================

                            |--------------------------------------------------|
Calculating Kinetic Matrix : ==================================================

                            |--------------------------------------------------|
Calculating Kinetic Matrix : ==================================================

                            |--------------------------------------------------|
Calculating Nonlocal Part  : ==================================================

                            |--------------------------------------------------|
Calculating Nonlocal Part  : ==================================================

                            |--------------------------------------------------|
Calculating Nonlocal Part  : ==================================================

                            |--------------------------------------------------|
Calculating Nonlocal Part  : ==================================================

Timing:                          Total     Per Step        %

--------------------------------------------------------------------------------

Diagonalization         :   84569.99 s    1595.66 s      66.94% |=============|
Density Matrix          :   26163.15 s    1453.51 s      20.71% |===|
Setting Density Matrix  :   22052.99 s    7351.00 s      17.46% |===|
Exchange-Correlation    :    1690.38 s      22.84 s       1.34% |
Real Space Integral     :     599.67 s       8.10 s       0.47% |
Valence Density         :     483.24 s       6.53 s       0.38% |
Hartree Potential       :     212.15 s       2.87 s       0.17% |
Mixing                  :      17.42 s       0.25 s       0.01% |
Constant Terms          :      15.87 s       7.93 s       0.01% |
Difference Density      :      12.14 s       0.22 s       0.01% |
Real Space Basis        :       9.70 s       3.23 s       0.01% |
Loading Modules + MPI   :       3.95 s       3.95 s       0.00% |
Core Density            :       3.66 s       0.07 s       0.00% |
Neutral Atom Potential  :       3.41 s       1.70 s       0.00% |
Basis Set Generation    :       2.30 s       0.77 s       0.00% |
File IO, nlsave         :       0.24 s       0.24 s       0.00% |
Hubbard Term            :       0.00 s       0.00 s       0.00% |
Fixed Spins Term        :       0.00 s       0.00 s       0.00% |
--------------------------------------------------------------------------------
Total                   :  126329.92 s (1d11h05m29.92s)

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   EXIT CODE: 1
=   CLEANING UP REMAINING PROCESSES
=   YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================

72
General Questions and Answers / can ATK find semiconductor contribution to the bandstructure in the interface
« on: February 18, 2016, 08:52 »
how all:
i am  simulating  the the graphdiyne on the Ag (111), and want to  find the schottky barrier of the such a semicondutor-metal contact,
i am finding some reference plot the band-structure of  graphdiyne on the Ag (111) (see Figure), by identifying the graphdiyne contribution to the bans structure, locate the Fermi level shift to conduct band and then comparing the pristine graphdiyne, thus give the schottky barrier,  so i want to know how to identify the contribution of graphdiyne to the bandstructure in the semiconductor-metal interface in the ATK?

73
General Questions and Answers / the calculation is hard to convengence of two-probe-sysytem at gate
« on: December 2, 2015, 03:24 »
Hi all :

i have add metallic region and dielectric region,  but i found it is hard to converngecen, so i am wounding the parameter is setted suitable or not, please help me, thanks very much.

# Set up configuration
central_region = BulkConfiguration(
    bravais_lattice=central_region_lattice,
    elements=central_region_elements,
    cartesian_coordinates=central_region_coordinates
    )

# Add metallic region
metallic_region_0 = BoxRegion(
    0.5*Volt,
    xmin = 0.0*Angstrom, xmax = 4.96*Angstrom,
    ymin = 28.6181*Angstrom, ymax = 30.6181*Angstrom,
    zmin = 14.028*Angstrom, zmax = 53.0561*Angstrom,
)

metallic_regions = [metallic_region_0]
central_region.setMetallicRegions(metallic_regions)

# Add dielectric region
dielectric_region_0 = BoxRegion(
    4.0,
    xmin = 0.0*Angstrom, xmax = 4.96*Angstrom,
    ymin = 25.6181*Angstrom, ymax = 28.6181*Angstrom,
    zmin = 14.028*Angstrom, zmax = 53.0561*Angstrom,
)

74
General Questions and Answers / linux can not run atk-15.0 version
« on: October 29, 2015, 15:46 »
hi:

i download a trial version of 15.0 version, but when i try to run some job , the error came out:


hu Oct 29 21:30:43 CST 2015
License Error: (Internal: 147 Feature: ATKPython)
 
[LOCAL] /home/xxx/.quantumwise/licenses/quantum_15.0.lic - (Err: 10) HostID does not match license
 

i don not know why ?

i did not revise any licence file.

75
General Questions and Answers / Re: how to calculate the FET carrier mobility of WSe2
« on: October 21, 2015, 14:57 »
sorry, the model shown in figure 2 is my real model, , because my model is a short channel with two Au(111) electode, 
 the electode contact  dominats the transport properties.
so i think it is not practical to use the mobility analysis tool in atk 2015,

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