Messages

91

General Questions and Answers / Question on current in different electrode

« on: October 24, 2012, 13:51 »

Dear QuantumWise staff:

  i've read some paper about the effect of different electrode on the transport.  For example: someone use Al for left electrode, and Au for right electrode.

for the different metal, their electrochemical potential is different, so, at the 0V, there may exists current. is that right? in atk, under 0V, there is no current, why

Regards
 

92

General Questions and Answers / Re: Question on PDOS

« on: October 23, 2012, 16:28 »

thank you professor Anders

93

General Questions and Answers / Question on PDOS

« on: October 23, 2012, 15:52 »

Dear QuantumWise staff:
 
   Can atk show the contribution of Px,Py or Pz of a certain atom in the DOS pic   

ie: fig. 1

94

Installation and License Questions / Re: License Error

« on: October 22, 2012, 10:48 »

thank you professor Anders

95

Installation and License Questions / License Error

« on: October 22, 2012, 09:12 »

Dear QuantumWise staff:
***************************************
Warning: no access to tty (Bad file descriptor).
Thus no job control in this shell.
License Error: (Internal: 348 Feature: ATKPython)

(Err: 15) Unable to connect to license server

For further assistance consult the manual or contact QuantumWise.
********************************************
what's wrong with it?

96

General Questions and Answers / Re: Different between Blochstate and Eigenstate

« on: October 21, 2012, 10:47 »

thank you  professor Anders

97

General Questions and Answers / Different between Blochstate and Eigenstate

« on: October 21, 2012, 04:34 »

Dear QuantumWise staff:

 i calculate the Blochstate and Eigenstate of Bulk, they are different. i guess the Eigenstate of the Bulk is calculated no interactions across the unit cell boundaries, it means that  eigenstate of Bulk is same to the molecule without boundaries. is that right?

another problem:
   My system is graphene, I have calculated the band structure with the route (G, Z), i want to calculate the bloch state at the Z point with certain kx,ky,kz. How i can choose the Z point using the blochstate calculator within VNL?
is that Z=(0,0,0.5)

Regards

98

General Questions and Answers / Re: Question on eigenstate

« on: October 21, 2012, 04:05 »

thank you

99

General Questions and Answers / Question on eigenstate

« on: October 19, 2012, 14:26 »

Dear QuantumWise staff:

i've calculate the eigenstate of the Device, it means MPSH, and plot it in Isosurface, show in pic1

but the Device structure has not been shown in the pic1, what should i do to plot the Device structure like pic2

Regards

100

General Questions and Answers / Re: How can we get the band index of the bulk?

« on: October 19, 2012, 13:06 »

thank you very much professor Anders

101

General Questions and Answers / Re: How can we get the band index of the bulk?

« on: October 19, 2012, 12:07 »

still mistake:
*****************************************************
Traceback (most recent call last):
  File "c:\docume~1\utada\locals~1\temp\0733476747132319.py", line 4, in <module>
    energies_at_G = Bandstructure(configuration, kpoints=[[0,0,0],[0,0,0]]) 
TypeError: __init__() got an unexpected keyword argument 'kpoints'
*********************************************************

what's wrong with it?

102

General Questions and Answers / Re: How can we get the band index of the bulk?

« on: October 19, 2012, 02:42 »

Thank you very much professor Anders

i run the code, but something wrong with it, it says:
**************************************************************
File "c:\docume~1\utada\locals~1\temp\0888823095207956.py", line 8
    print ix + "\t + energy
                          ^
SyntaxError: EOL while scanning string literal
**************************************************************

what's wrong with it?

103

General Questions and Answers / Re: How can we get the band index of the bulk?

« on: October 18, 2012, 11:18 »

I want to compute the Bloch state at gamma(0,0,0),so i must know the quantum number of energy band(band index), but there are so many bands in my system(the unit cell is too big).  At first, i modify the script above(write in atk 2008), but my python knowledge is poor. can you give me the script of the new version to calculate the band index like this pic.

104

General Questions and Answers / Re: How can we get the band index of the bulk?

« on: October 18, 2012, 08:57 »

Dear professor Anders
   how to write the script in the new version? i've already calculated the Bandstructure.

105

General Questions and Answers / Re: Question on bandstructure and DOS

« on: October 17, 2012, 14:24 »

Thank you professor Anders, the problem is solved