1
General Questions and Answers / Re: change the size of the scale digit
« on: June 2, 2013, 03:16 »
Thank you very much!
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2
General Questions and Answers / Re: change the size of the scale digit
« on: May 31, 2013, 14:55 »
Thank you very much! That is very helpful.
But how can I change the fontsize of the ticks in the color bar? (pylab.colorbar())
Best regards,
But how can I change the fontsize of the ticks in the color bar? (pylab.colorbar())
Best regards,
3
General Questions and Answers / change the size of the scale digit
« on: May 31, 2013, 12:44 »
Dear，
The "fontsize=12" can used to change the size of "'Energy (eV)" in the picture plotted by ATK. For instance, pylab.ylabel('Energy (eV)',fontsize=12,family='sans-serif').
How can I change the size of the scale digit (0,50,-1.5, 1.5]) in picture using the following code ? pylab.axis([0,50,-1.5, 1.5])
where (0,50) is for the Y axis and (-1.5, 1.5) is for the X axis.
Best regards
The "fontsize=12" can used to change the size of "'Energy (eV)" in the picture plotted by ATK. For instance, pylab.ylabel('Energy (eV)',fontsize=12,family='sans-serif').
How can I change the size of the scale digit (0,50,-1.5, 1.5]) in picture using the following code ? pylab.axis([0,50,-1.5, 1.5])
where (0,50) is for the Y axis and (-1.5, 1.5) is for the X axis.
Best regards
4
General Questions and Answers / Re: How to calculate the electron density for a specific band
« on: March 4, 2013, 07:25 »
Thank you very much!
Is there any small programs using python in atk to calculate the electron density?
Is there any small programs using python in atk to calculate the electron density?
5
General Questions and Answers / How to calculate the electron density for a specific band
« on: March 2, 2013, 10:35 »
Dear,
How to calculate the electron density of the HOMO and LUMO band and a certain spin direction? i.e. the spin up electron density of the HOMO band of a graphene nanoribbon.
Thanks a lot!
How to calculate the electron density of the HOMO and LUMO band and a certain spin direction? i.e. the spin up electron density of the HOMO band of a graphene nanoribbon.
Thanks a lot!
6
General Questions and Answers / 12.8 install license error
« on: January 21, 2013, 09:52 »
Dear
When I installed the 12.8 version and wanted to use it without a license, it can not be started. With the message of license error. Is this used for 14 days without a license?
When I installed the 12.8 version and wanted to use it without a license, it can not be started. With the message of license error. Is this used for 14 days without a license?
7
General Questions and Answers / Re: calculate the dipole moment
« on: October 14, 2012, 03:26 »
Thank you very much for your kind reply 
8
General Questions and Answers / How to calculate the electron density for a specific energy range
« on: October 14, 2012, 03:25 »
Dear,
I want to calculate the electron density for a specific energy range and spin orientation. But ATK only provides the choice for the latter one. How can I specify the energy range using python code?
Thank you very much!
I want to calculate the electron density for a specific energy range and spin orientation. But ATK only provides the choice for the latter one. How can I specify the energy range using python code?
Thank you very much!
9
General Questions and Answers / Re: calculate the dipole moment
« on: October 13, 2012, 08:52 »
Dear,
I have refered to the reference manual. But here I want to calculate the transverse dipole moment as the one shown in Table 1 in J. Phys. Chem. C 2009, 113, 21213–21217. Can you give me the script on this which can be applied to calculate the BN nanoribbons?
Thank you very much!
I have refered to the reference manual. But here I want to calculate the transverse dipole moment as the one shown in Table 1 in J. Phys. Chem. C 2009, 113, 21213–21217. Can you give me the script on this which can be applied to calculate the BN nanoribbons?
Thank you very much!
10
General Questions and Answers / Re: calculate the absolute value of spin polarized density
« on: October 11, 2012, 13:59 »
Thank you very much! It works well
11
General Questions and Answers / Re: calculate the absolute value of spin polarized density
« on: October 10, 2012, 14:47 »
First of all, thank you very much for your replying.
Actually, i have known how to calculate the normalized spin density difference. But this value can be both positive and negative, I want to change the negative part to be positive (The absolute value of the spin density difference). I have try the command abs, it does bot work because the spin density difference is a function rather than a number. Can you help me on this?
Actually, i have known how to calculate the normalized spin density difference. But this value can be both positive and negative, I want to change the negative part to be positive (The absolute value of the spin density difference). I have try the command abs, it does bot work because the spin density difference is a function rather than a number. Can you help me on this?
12
General Questions and Answers / calculate the absolute value of spin polarized density
« on: October 10, 2012, 13:17 »
Dear,
I want to calculate the absolute value of spin polarized density, which is the absolute value of (Pup-Pdown)/(Pup+Pdown). How to use python script to code this?
Thank you very much!
I want to calculate the absolute value of spin polarized density, which is the absolute value of (Pup-Pdown)/(Pup+Pdown). How to use python script to code this?
Thank you very much!
14
General Questions and Answers / Re: Ghost atom
« on: October 9, 2012, 05:30 »
Thank you very much. If I want to calculate the electronic structure variation of BN nanoribbons under transverse electric field, it is still not necessary to use the ghost atom. Is this so?
15
General Questions and Answers / Ghost atom
« on: October 9, 2012, 03:07 »
Dear,
When calculating the band structure of boron nitride nanoribbons, is it necessary to use ghost atoms if the double-zeta-polarized basis set is chosen?
Thank you very much!
When calculating the band structure of boron nitride nanoribbons, is it necessary to use ghost atoms if the double-zeta-polarized basis set is chosen?
Thank you very much!