Messages

31

General Questions and Answers / Re: relaxing

« on: September 30, 2010, 22:13 »

Thanks

32

General Questions and Answers / relaxing

« on: September 30, 2010, 21:43 »

I figure that the relaxation uses a conjugate gradient method?

33

General Questions and Answers / Energy convergence?

« on: September 26, 2010, 09:41 »

|  59 E = -189.328 dE =  2.454780e-05 dH =  7.548698e-03                       |
|  60 E = -189.328 dE =  3.439094e-05 dH =  4.037563e-03                       |
|  61 E = -189.328 dE =  3.385915e-05 dH =  2.632685e-03                       |


61 is the last step of my equivalent bulk but the energy criterion is 4e-5 any suggestions?

34

General Questions and Answers / question with script

« on: September 25, 2010, 17:14 »

I try this script from the manual and i get the error, AttributeError: 'list' object has no attribute 'shape'

Code

transmission_spectrum = TransmissionSpectrum(
configuration=device_configuration,
energies=numpy.linspace(-0.5,0.5,10)*eV,
kpoints=MonkhorstPackGrid(3,3,1),
energy_zero_parameter=AverageFermiLevel,
infinitesimal=1e-06*Units.eV
)
# Print out all k-dependent transmission coefficients
data = transmission_spectrum.transmission()
energies = transmission_spectrum.energies()
kpoints = transmission_spectrum.kpoints()
for i in range(data.shape[0]):
print 'Transmission at energy = %12.6f eV' % (energies[i].inUnitsOf(eV))
print ' kx ky transmission '
for j in range(data.shape[1]):
print '%10.4f %10.4f %16.6e' % (kpoints[j][0],kpoints[j][1],data[i][j])
print

35

General Questions and Answers / Re: 64 bit windows

« on: September 25, 2010, 13:42 »

Yeah I just installed ATK on a new operating system, its literally one of the only program i have installed.

36

General Questions and Answers / 64 bit windows

« on: September 23, 2010, 22:08 »

I installed the 64-bit version but i double click and nothing happens. however i installed the 32-bit version and it works fine.

37

General Questions and Answers / Any suggestions?

« on: September 21, 2010, 19:13 »

Code

Center = 172, Left = 222


** Back Engine Exception 29 : central and left electrode has different grid size in i direction
** Location : electrodeutils.cpp:126

I guess i have to choose the same mesh for my CR and my electrodes.

38

General Questions and Answers / memory?

« on: September 15, 2010, 21:54 »

Question?
I am running similar systems, one with smaller leads and less surface layers. About 100 atoms are taken out of the central region and the mesh cuttoff is 80 Ryd for both. However both systems use the same amount of memory.

39

General Questions and Answers / Density Matrix Constraint

« on: September 15, 2010, 18:38 »

How does one use the density matrix constraint, with the electrode lengths for atk 10.8.

40

General Questions and Answers / Re: DOS values

« on: September 11, 2010, 16:03 »

Thanks this worked 

41

General Questions and Answers / Re: DOS values

« on: September 9, 2010, 20:26 »

I attached the script

42

General Questions and Answers / Re: DOS values

« on: September 9, 2010, 20:25 »

I used

density_of_states =dos.evaluate()[0] 

and I get one value for all energies, but my pdos looks correct and so does my transmission, any suggestions

43

General Questions and Answers / Re: DOS values

« on: September 9, 2010, 19:31 »

Thanks  alot 

44

General Questions and Answers / Re: DOS values

« on: September 9, 2010, 05:31 »

I wanted to get just the TOTAL STATES alone so i could print next to the transmission, to a file. i have almost 400 atoms and i didnt want to have to project onto all of them.
Should this work...

Code

e=dos.energies()
t=trans.transmission()
D=dos.evaluate()
file= open('./results/CGZerobias.log','w')
for i in range(len(e)):
print >>file, "%g\t%g\t%g" %(e[i].inUnitsOf(eV),dos_projectionr[0][i].inUnitsOf(eV**-1), t[0][i], [b]D[0][i].inUnitsOf(eV**-1)[/b])

45

General Questions and Answers / DOS values

« on: September 9, 2010, 00:35 »

Code

trans = nlread('ATsupergap.nc',TransmissionSpectrum,object_id="gID015")[0]
dos = nlread('ATsupergap.nc',DeviceDensityOfStates,object_id="gID016")[0]

e=dos.energies()
t=trans.transmission()

to get the transmission values i use the .transmission(), for DOS would i use .DensityOfStates() ?