1
General Questions and Answers / Re: the question about quantum number
« on: August 24, 2011, 10:33 »
thank you !
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2
General Questions and Answers / Re: the question about quantum number
« on: August 24, 2011, 02:36 »
thank you! I got the result again!
31 -1.013910e+00 2.000000e+00
32 -2.222022e-01 1.999630e+00
33 2.435497e+00 2.435170e-41
34 3.346397e+00 1.213685e-56
35 3.420903e+00 6.799111e-58
36 3.620254e+00 3.044473e-61
37 4.125264e+00 9.993783e-70
Does it mean the quantum number of LUMO and HOMO are 33 and 32,respectively?
31 -1.013910e+00 2.000000e+00
32 -2.222022e-01 1.999630e+00
33 2.435497e+00 2.435170e-41
34 3.346397e+00 1.213685e-56
35 3.420903e+00 6.799111e-58
36 3.620254e+00 3.044473e-61
37 4.125264e+00 9.993783e-70
Does it mean the quantum number of LUMO and HOMO are 33 and 32,respectively?
3
General Questions and Answers / the question about quantum number
« on: August 23, 2011, 14:32 »
I have obtained the molecularEnergySpectrum. A part of content as below:
# Line 31 in data set 0
2.000000e-01 -1.013910e+00
8.000000e-01 -1.013910e+00
# Line 32 in data set 0
2.000000e-01 -2.222022e-01
8.000000e-01 -2.222022e-01
# Line 33 in data set 0
2.000000e-01 2.435497e+00
8.000000e-01 2.435497e+00
# Line 34 in data set 0
2.000000e-01 3.346397e+00
8.000000e-01 3.346397e+00
# Line 35 in data set 0
2.000000e-01 3.420903e+00
8.000000e-01 3.420903e+00
# Line 36 in data set 0
2.000000e-01 3.620254e+00
8.000000e-01 3.620254e+00
Does it mean the quantum number of LUMO and HOMO are 33 and 32,respectively?
# Line 31 in data set 0
2.000000e-01 -1.013910e+00
8.000000e-01 -1.013910e+00
# Line 32 in data set 0
2.000000e-01 -2.222022e-01
8.000000e-01 -2.222022e-01
# Line 33 in data set 0
2.000000e-01 2.435497e+00
8.000000e-01 2.435497e+00
# Line 34 in data set 0
2.000000e-01 3.346397e+00
8.000000e-01 3.346397e+00
# Line 35 in data set 0
2.000000e-01 3.420903e+00
8.000000e-01 3.420903e+00
# Line 36 in data set 0
2.000000e-01 3.620254e+00
8.000000e-01 3.620254e+00
Does it mean the quantum number of LUMO and HOMO are 33 and 32,respectively?
4
General Questions and Answers / Re: is this possible?
« on: August 3, 2011, 14:27 »
the attachment is the transmission spectrum. Did the size of unit cell is the factor to cause the problem ? How can i choose the periodic boundry?
5
General Questions and Answers / Re: is this possible?
« on: August 2, 2011, 09:54 »
the problem wasn't solved after I use DirectSelfEnergy instead of KrylovSelfEnergy. So I confused by this case. Could you check the file for me again.thanks!
6
General Questions and Answers / is this possible?
« on: May 28, 2011, 10:34 »
Dears:
I get the I-V curve which contained a strange phenomenon. I doublt that this case can't be occurred. So I want to get authority reply from you. the picture was in additional information. thank you!
I get the I-V curve which contained a strange phenomenon. I doublt that this case can't be occurred. So I want to get authority reply from you. the picture was in additional information. thank you!
7
General Questions and Answers / Re: the periodic boundry of system
« on: April 16, 2011, 05:02 »
Thanks a lot! I think I understand your meaning!
8
General Questions and Answers / Re: the periodic boundry of system
« on: April 16, 2011, 04:13 »
Thank you for your advice! Although the electron properties strongly depend on the electronic structure of molecules bridged between electrodes, we cann't exculde the influence of electrodes on whole device! However, how can we assure the sense of periodic boundry at X,Y direction if we use the virtual electrodes which have large padding region!
9
General Questions and Answers / Re: the periodic boundry of system
« on: April 16, 2011, 01:34 »
Thank you. But if make the padding region larger enough at X,Y direction ,can we avoid the interation between the molecule and its mirror?
10
General Questions and Answers / the periodic boundry of system
« on: April 15, 2011, 12:45 »
Dir sir:
As we know, the electrode is periodic at x,y directions. And we should make the size of electrode larger than the molecule at X,Y directions to avoid the interation between the molecule and its mirror. But in some paper , the figure shows that the molecule size is larger than electrode. So I am confused by this case. Could you show me more tips on this?
the additional figure is the case which I mentioned!
As we know, the electrode is periodic at x,y directions. And we should make the size of electrode larger than the molecule at X,Y directions to avoid the interation between the molecule and its mirror. But in some paper , the figure shows that the molecule size is larger than electrode. So I am confused by this case. Could you show me more tips on this?
the additional figure is the case which I mentioned!
11
General Questions and Answers / Re: error from the cluster of computer
« on: April 7, 2011, 15:33 »
ok,I will told teacher upgrade the software! My teacher will cry for installing the software so frequently! 
Hope this problem can be solve!
Hope this problem can be solve!
12
General Questions and Answers / Re: error from the cluster of computer
« on: April 7, 2011, 09:53 »
I have posted my script through the email!
Thanks!
Thanks!
13
General Questions and Answers / error from the cluster of computer
« on: April 7, 2011, 08:22 »
Dear sir:
we have installed the lastest version of atk 11.2.1. A error appeared as below:
terminate called after throwing an instance of 'MathException'
terminate called after throwing an instance of 'MathException'
terminate called after throwing an instance of 'MathException'
terminate called after throwing an instance of 'MathException'
I have search the same error from the internet. http://quantumwise.com/forum/index.php?topic=975.msg4885#msg4885
(the error nearly same as mine).
But it didn't give us a hint. So I need your help.
thanks!
we have installed the lastest version of atk 11.2.1. A error appeared as below:
terminate called after throwing an instance of 'MathException'
terminate called after throwing an instance of 'MathException'
terminate called after throwing an instance of 'MathException'
terminate called after throwing an instance of 'MathException'
I have search the same error from the internet. http://quantumwise.com/forum/index.php?topic=975.msg4885#msg4885
(the error nearly same as mine).
But it didn't give us a hint. So I need your help.
thanks!
14
General Questions and Answers / confused on the spin value(relative)
« on: April 3, 2011, 14:18 »
Dear sir :
in the initial module of the scripter panel, We can set the spin value(relative) of each atom. the value range from -1 to 1. But my confusion is what is the value stand for? My understanding on the meaning of value which set to 1 or -1 is all the unpaired electrons directed to one direction.And the value equal to 0.5 means half of the unpaired electrons directed to one direction. If my understanding is right, my problem is when someone set the value to 0.77, how does the software work?
thanks for any advices!
in the initial module of the scripter panel, We can set the spin value(relative) of each atom. the value range from -1 to 1. But my confusion is what is the value stand for? My understanding on the meaning of value which set to 1 or -1 is all the unpaired electrons directed to one direction.And the value equal to 0.5 means half of the unpaired electrons directed to one direction. If my understanding is right, my problem is when someone set the value to 0.77, how does the software work?
thanks for any advices!
15
General Questions and Answers / Re: inquiring on the memory settings and multi-task running on a single cluster
« on: March 30, 2011, 12:25 »
Thanks for putting pressure on sales office. We have installed the lastest version of ATK. We will try again. Wish everything goes well! 