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General Questions and Answers / magnetic moments
« on: August 31, 2016, 04:14 »
sir :
I want to know how to caculate magnetic moment of atom in the system
I want to know how to caculate magnetic moment of atom in the system
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General Questions and Answers / magnetic moments
« on: August 31, 2016, 04:11 »
sir:
I want to know how to caculate magnetic moment of atom in the system by using ATK
I want to know how to caculate magnetic moment of atom in the system by using ATK
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General Questions and Answers / Re: DDOS plot in Sillicon p-n junction
« on: May 26, 2016, 03:01 »
:DThank you so much for your reply. I tryed again with your assistance ,and made the plot.
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General Questions and Answers / DDOS plot in Sillicon p-n junction
« on: May 25, 2016, 13:57 »
Hi, there is sonmething wrong ,when I run the script in the tutorials .http://docs.quantumwise.com/tutorials/silicon_pn_junction.html?plg_nld=1&plg_uin=1&plg_auth=1&plg_nld=1&plg_usr=1&plg_vkey=1&plg_dev=1
I run it in the 2015.1 VNL,and I change some name in the script.
here is the script and my problem in the log.
I run it in the 2015.1 VNL,and I change some name in the script.
here is the script and my problem in the log.
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General Questions and Answers / how to calculate TransmissionPathways
« on: May 10, 2016, 13:58 »
Hi;
sir ,I want to ask you a question about TransmissionPathways.When I calculate my structure I use spin,so my current is spin polarization that is sin up and spin down .but ATK can plot TransmissionPathways is spin sum.Can you tell mo how to plot TransmissionPathways of spin polarization?
sir ,I want to ask you a question about TransmissionPathways.When I calculate my structure I use spin,so my current is spin polarization that is sin up and spin down .but ATK can plot TransmissionPathways is spin sum.Can you tell mo how to plot TransmissionPathways of spin polarization?
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General Questions and Answers / Re: one dimensional metal electrode
« on: April 6, 2016, 15:56 »
sir
thanks for your reply ,I want to build atom chain electrode such as Nickel .I do not how to do it .
thanks for your reply ,I want to build atom chain electrode such as Nickel .I do not how to do it .
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General Questions and Answers / one dimensional metal electrode
« on: March 30, 2016, 13:40 »
Hi
sir,I want to know how to build one dimensional metal electrode!
sir,I want to know how to build one dimensional metal electrode!
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General Questions and Answers / Re: The calculation did not converge to the requested tolerance!
« on: January 9, 2016, 12:35 »
I have a new try,and it has no WARNING! I changed the energy to (-1,1),instead of (-2,2)
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General Questions and Answers / Re: The calculation did not converge to the requested tolerance!
« on: January 9, 2016, 04:50 »
Thanks for your reply . I followed your suggestion,and added the two parameter settings. But the calculation results still had 5WARNINGs. Then I changed the bias to( -0.5,+0.5),instead of (0,1). This time ,the results had 2WARNINGs. What should I do?
By the way, I also see that I have two SCF. But I dont know how to edit my script specifically .Could you help me to reduce one ?
Thank you, Jess. Looking forward to your reply.
This is my script.
By the way, I also see that I have two SCF. But I dont know how to edit my script specifically .Could you help me to reduce one ?
Thank you, Jess. Looking forward to your reply.
This is my script.
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General Questions and Answers / Re: The calculation did not converge to the requested tolerance!
« on: December 27, 2015, 13:15 »
I followed your suggestion, and calculated the IV curve.
At first ,the left electrode converged in 21steps,and the right electrode calculation converged in 19steps.But the device DFT calculation did not converge to the requested tolerance until 99 steps. Could you please have a look at my script ?Thank you very much. I wonder whether my settings is right.
At first ,the left electrode converged in 21steps,and the right electrode calculation converged in 19steps.But the device DFT calculation did not converge to the requested tolerance until 99 steps. Could you please have a look at my script ?Thank you very much. I wonder whether my settings is right.
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General Questions and Answers / Re: The calculation did not converge to the requested tolerance!
« on: December 15, 2015, 09:06 »
My structure is a single molecule spin valve .This is that paper.but,this document is big it can not upload.so i list the paper nameand abstract :'Bias-Controlled Giant Magnetoresistance throughCyclopentadienyl−Iron Multidecker Molecules' .'We investigated giant magnetoresistance (GMR) across cyclopentadienyl−iron multidecker molecules [Fem(C5H5)n] using thedensity functional theory and nonequilibrium Green’s function techniques.'
The reason why this paper use Co chain lead is :'we choose Co chain leads for the purpose of reducing the computational cost. The single wire channels,although not good models of 3D substrates, deserve investigations and can be used to understand some basic
mechanisms in molecular junctions.'
The reason why this paper use Co chain lead is :'we choose Co chain leads for the purpose of reducing the computational cost. The single wire channels,although not good models of 3D substrates, deserve investigations and can be used to understand some basic
mechanisms in molecular junctions.'
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General Questions and Answers / Re: The calculation did not converge to the requested tolerance!
« on: December 15, 2015, 09:04 »
sorry,I give you a wrong script. here is the scrip. the k-point sampling is (1,1,100). Would you please see it again?
Thank you so much !
Thank you so much !
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General Questions and Answers / Re: The calculation did not converge to the requested tolerance!
« on: December 14, 2015, 10:42 »
I have do it .but it have no effect.you mean that my structure is unreasonable ?can you heip me improve it ?I use this lead because of I read a paper .
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General Questions and Answers / Re: The calculation did not converge to the requested tolerance!
« on: December 13, 2015, 10:10 »
this is my constructure.
first I optimized it, then I used the optimized constructure to calculate the IV curve. when i increased the voltage to 0.2V, it cant converge.
first I optimized it, then I used the optimized constructure to calculate the IV curve. when i increased the voltage to 0.2V, it cant converge.
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General Questions and Answers / Re: The calculation did not converge to the requested tolerance!
« on: December 13, 2015, 10:02 »
This is my script
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