Messages

1

Scripts, Tutorials and Applications / Re: Calculating Bandstructure of C60 by Atk 11 (recent ver.)

« on: May 13, 2011, 05:32 »

Thanks a lot Prof. Anders Blom.

I have already tried with DFT but it was taking too much time that I have to stop it. However, I think I need to do some atom alignment in the FCC crystal so that its band structure would be similar to the PRL one.

Thanks again sir for your valuable time.

2

Scripts, Tutorials and Applications / Calculating Bandstructure of C60 by Atk 11 (recent ver.)

« on: May 3, 2011, 18:24 »

Hi,
there goes a problem in structuring  fullerene in FCC crystal structure. Steps that I have taken:

1. took fullerene from "database" option
2. then I have made it FCC crystal structure by "Build" option
3. Used ATK-Extended Huckel method for calculating Bandstructure (attached with this post).
4. But it is neither looks like the ref (http://prl.aps.org/abstract/PRL/v67/i15/p2045_1) or reliable.

please help me simulate the band structure  of C60 just like Fig 1. of http://prl.aps.org/abstract/PRL/v67/i15/p2045_1

3

General Questions and Answers / Re: About Si Nanowire

« on: July 5, 2010, 17:53 »

Dear sir,
i m sorry that i mistakenly took the bandgap between gamma-k band where i should have take gamma-x band which is less than 1eV.
Specifically i dont have much idea of the following parameter:
 electron temp:300
mesh cut: 75
iteration control:
maximum steps:100
algorithm:pulayMixer
damping factor: 0.1
only ka=15 kb=15 kc=15
i mean all are default. and the curve i have here it is attached.

4

General Questions and Answers / Re: About Si Nanowire

« on: July 5, 2010, 13:48 »

Dear sir,
thanks for your reply. Actually i was simulating a Si nanowire by DFT+LDA. First i want to see the bandstructure by only bulk silicon. i tried by Extended Huckel, found 2.3eV. Then i tried DFT+LDA, i found less than 1eV. But according to your advice, i have 1.5eV by DFT+LDA+U. it seems rather correct than others.

I think it will also work for nanowire also. thanks again.

5

General Questions and Answers / About Si Nanowire

« on: July 5, 2010, 07:40 »

Dear sirs,
to make a Si nanowire, one can start with silicon from database then he can take it to bulk builder to make a bulk si. then we can take it to nanowire of custom builder. If he chooses the bandstructure from nanoscript writer, vnl will show the bandstructure of silicon nanowire.

But if he chooes only si from database to make nanowire in the custom builder without making it bulk, does the bandstructure show the correct result?

it can be also applied in GaAs or InP nanowire.
please let me know which one is correct one. And another thing, why only bulk silicon does not show the correct bandgap? it shows 2.3eV where i have change all parameter but it does not show correct result. Again it does not show band splitting in the valence band. I think i lag some theoretical aspects or the software has some technical trick? please let me know about it.

thanks.

6

Scripts, Tutorials and Applications / Wrapping gate for ballastic current in InAs nanowire

« on: July 2, 2010, 21:50 »

Dear sirs,
it is possible to make a InAs nanowire and its source and drain but how about its wrapping gate or gate all around? i dont have any idea of its making idea. please help to make a wrapping gate by Al metal.

7

Installation and License Questions / About GPAW

« on: July 1, 2010, 16:33 »

Dear sirs,
Can GPAW simulator be used in Windows XP system?

8

General Questions and Answers / Re: Where is C80 and C60 in ATK 2008.02?

« on: April 23, 2010, 11:35 »

Thanks Dr. Anders Blom...u r really great

9

General Questions and Answers / Where is C80 and C60 in ATK 2008.02?

« on: April 23, 2010, 04:42 »

Dear frnd,
i am searching for C80 and C60 in vnl 2008 but could not find out pls help me.

10

Scripts, Tutorials and Applications / Drift Velocity of Electron Vs Electric Field

« on: April 9, 2010, 14:38 »

Hi Frnds,
i am new in ATK soft. In my workings, i need to find out Drift Velocity of Electron Vs Electric Field in silicon nanowire or other bulk materials. Is there any suggestion or any example which i did not yet have seen? please let me know.

11

Installation and License Questions / Re: FAQ: Double-clicking ATK desktop icon, nothing happens (Windows)

« on: April 7, 2010, 22:21 »

Thanks...thanks...many many thanks atlast it runs...in linux...i think i have learnt much about linux going through it.

thanks agian.

12

Installation and License Questions / Re: FAQ: Double-clicking ATK desktop icon, nothing happens (Windows)

« on: April 7, 2010, 22:14 »

some error code...........

OSError: ('/lib/tls/libnvidia-tls.so.1: cannot restore segment prot after reloc: Permission denied', 'libGL.so.1', 'libGL.so.1')

13

Installation and License Questions / Re: FAQ: Double-clicking ATK desktop icon, nothing happens (Windows)

« on: April 7, 2010, 21:37 »

Thanks Anders...your advice work but now i have a problem with libGL.... can u show me any good rpm for rhel5 for libgl...it would be helpful.

14

Installation and License Questions / Re: FAQ: Double-clicking ATK desktop icon, nothing happens (Windows)

« on: April 7, 2010, 21:13 »

chcon -t texrel_shlib_t lib/python2.4/site-packages/qtext.so

in this command, we have python2.4 but in 2010.02 we have python2.6...i cant understand what to do

15

Installation and License Questions / Re: FAQ: Double-clicking ATK desktop icon, nothing happens (Windows)

« on: April 7, 2010, 18:39 »

Dear Anders Blom,
Again i want to thank you...and now i am facing new problem with my RHEL 5.0 here is the error code...please see below,

[root@localhost bin]# vnl
Traceback (most recent call last):
  File "<string>", line 1, in <module>
  File "./zipdir/NL/__init__.py", line 7, in <module>
  File "./zipdir/NL/NLLicense.py", line 25, in <module>
  File "./zipdir/NL/NLLicense.py", line 17, in swig_import_helper
ImportError: /opt/QuantumWise/atk-2010.02/vnl/lib/python2.6/_NLLicense.so: cannot restore segment prot after reloc: Permission denied