Messages

1

General Questions and Answers / Re: MoS2 and Au

« on: December 23, 2012, 14:28 »

Thank you very very much, it was successful.And now, I want to calculate the S or P orbits PDOS of Hydrogen and Oxygen atoms by using  the Gaussian and tetrahedron spectrum ways.  , Could you give me the code?  I am very very looking forward to your reply,Thanks .

2

General Questions and Answers / Re: MoS2 and Au

« on: December 22, 2012, 05:43 »

Thank you very much. my input and output files : g-oh.py, g-oh.log, g-oh.nc .  how can I add your code that you give me in the follow code:

# read DOS object from file
dos = nlread('g-oh.nc', DensityOfStates)[0]

# make list of energies
energies = numpy.arange(-14,5,0.01)*eV

# calculate the DOS spectrum with two different methods
dos_t = dos.tetrahedronSpectrum(energies)
dos_g = dos.gaussianSpectrum(energies, broadening = 0.2*eV)

#plot the spectra using pylab
import pylab
pylab.figure()
pylab.plot(energies.inUnitsOf(eV), dos_t.inUnitsOf(eV**-1))
pylab.plot(energies.inUnitsOf(eV), dos_g.inUnitsOf(eV**-1))
pylab.xlabel("Energy (eV)")
pylab.ylabel("DOS (1/eV)")
pylab.show()


In the script file, the Hydrogen and Oxygen atoms number: 33 and 32. I just want to get the PDOS of Hydrogen and Oxygen atoms by using  the Gaussian and tetrahedron spectrum ways.  I am very looking forward to your reply,Thanks .

3

General Questions and Answers / Re: MoS2 and Au

« on: December 21, 2012, 14:49 »

Thanks, could you give me a complete py file?

4

General Questions and Answers / Re: MoS2 and Au

« on: December 20, 2012, 01:40 »

Thanks, I know the links you give me,but I want to get the PDOS of S atom of  MoS2 and Au contact system by using the Gaussian and tetrahedron spectrum ways. Could you have a specific way?

5

General Questions and Answers / Re: MoS2 and Au

« on: December 19, 2012, 14:35 »

Thanks, I know that we usually use a sufficiently dense k-mesh in the DOS calculations, but I want to use the Gaussian and tetrahedron spectrum ways for specific atoms of the periodic bulk systems. I just want to know how can I do? please give me a way,thank you very much, I am looking forward to your reply

6

General Questions and Answers / MoS2 and Au

« on: December 17, 2012, 12:52 »

Hello everyone ,how can I plot the Gaussian and tetrahedron spectrum within pylab for specific atoms of the periodic bulk systems？ For example, I want to get the PDOS or 3sp orbit of S atom of  MoS2 and Au contact system, but I want to use the Gaussian and tetrahedron spectrum ways ,rather than using more k-points. could you give me a specific way? thanks

7

General Questions and Answers / Re: Efficient way to Calculate the charge transfer

« on: December 14, 2012, 06:16 »

Hello zh, could you give much more detail informations about calculating the charge transfer(other than the Mullikan population)?

8

General Questions and Answers / dos

« on: December 14, 2012, 06:12 »

Hello everyone ,how can I plot the Gaussian and tetrahedron spectrum within pylab for specific atoms of the periodic bulk systems？ In other words, I want to get very smooth curve of PDOS for periodic bulk systems？

9

General Questions and Answers / Re: band

« on: November 23, 2012, 04:14 »

I can not get the satisfactory results which is same with the published one above whatever I adjust the parameters. You may offord an example that your calculation bandstructure of graphene  is same with the published ,or I can not belive the software is very accurate.

10

General Questions and Answers / band

« on: November 22, 2012, 15:05 »

Hello, I calculate the bandstructure of graphene.But I can not get the satisfactory results which is same with the published whatever I adjust the parameters. And I come to the same situation when I calculate the graphene nanoribbon bandstructure. Now I suspect that the saftware is not precise enough. Could you tell me why? You would better give me a example including py file

11

General Questions and Answers / Re: bandstructure

« on: November 21, 2012, 14:49 »

I reset the parameter that is the same with the published paper for calculating the graphene bandstructure ,and the result is still different from the published one and it is same for my result before.

12

General Questions and Answers / bandstructure

« on: November 21, 2012, 12:07 »

Hello everyone. I come to two problems when I calculate the bandstructure of graphene.
The first one. The bandstructure of graphene is different from the others result that had published(PHYSICAL REVIEW B 77, 035427
2008 ),expecially the band above the Fermi Level,and I try the four kinds of Exchange correction including LDA.PZ, LSDA.PZ, GGA.PBE and SGGA.PBE, but the result is still different from the published one .How can I get the fully same result comparing with the published?
The second one. The bandstructure of supercell graphene is different from the unit cell graphene. I consider that they should be the same because I consider the first Brillouin zone. Could you describe its reasion in detail? thanks

13

General Questions and Answers / dos range

« on: November 8, 2012, 12:15 »

Hello everyone,I calculate the DOS of metal supercell. And the range above the fermi energy is small when I set up the Bands above Fermi level of 50. But I increase the integer to 60 or more, and the calculation process is terminated without any results. Now I hope to get the DOS with the energy range -3eV~3eV of the metal supercell.Could you give me some advices.Thanks

14

General Questions and Answers / dos

« on: November 1, 2012, 17:07 »

Hello everyone ,I calculate the DOS of the zigzag graphene nanoribbon primitive unit cell ,but the DOS curve is not smooth and it is different from the results published at Solid State Communications[ 152 (2012) 1489–1492].  How can i modify the relevant parameters for geting the smooth DOS curve? Could you give me a more detail advice ? If you suggest me to proceed the broadening by means of the Gaussian or Lorentzian functions, could you tell me the specific steps?
I very looking forward to your reply,Thanks.

15

General Questions and Answers / Re: spin

« on: November 1, 2012, 10:54 »

Thanks,but i do not know how to use the the broadening by means of the Gaussian or Lorentzian functions.Could you give me more detail information or example of script file. thanks