Messages

1

General Questions and Answers / Re: K-resolved Device dos

« on: August 31, 2018, 18:37 »

What is the last version you support? I got the same error with version 2016.3.  I would appreciate if you can help with this error..

2

General Questions and Answers / Re: K-resolved Device dos

« on: August 23, 2018, 22:31 »

 I am trying to run kdos.py script posted on August 26, 2013..  see above in the same post.

3

General Questions and Answers / Re: K-resolved Device dos

« on: August 22, 2018, 16:12 »

I agree the version number should be  2015.1 not 2015.2. .  Would you please point me what documents to search, I obviously looked as much as I can find, however so far no luck..
Thank you

4

General Questions and Answers / Re: K-resolved Device dos

« on: August 22, 2018, 04:36 »

I am trying to use kdos.py with  2015.2 version, but getting error like "ParallelDensityOfStatesCalculator_calculate() takes exactly 7 arguments (6 given)".   Script worked for the older version 13.8.2...  I would appreciate any idea to make this script usable for newer version of atk as well.

Thank you.   

5

General Questions and Answers / Re: K-resolved Device dos

« on: May 28, 2014, 23:34 »

What I really want is to plot contribution form particular atom in device dos, however in 2D Brillouin zone as function of kx and ky at E=EF.  I was essentially thinking if there is anyway of inserting elements information line 38 i.e, parallel_calculator = NLEngine.ParallelDensityOfStatesCalculator(stdv_energies, stdv_kpoints of above script kdos.py.

6

General Questions and Answers / Re: K-resolved Device dos

« on: May 23, 2014, 06:44 »

More on this topic.  I am wondering if there is a way to project k-resolved DOS of a device to specific atoms and their orbitals (preferably both l and m)?

7

General Questions and Answers / Re: Inconsistent results of Complex band structure query

« on: May 11, 2014, 17:50 »

Thank you very much.

8

General Questions and Answers / Re: Inconsistent results of Complex band structure query

« on: May 9, 2014, 06:39 »

I am using  Atomistix ToolKit 13.8.1 [Build 809ce91].

I want to find the minimum of imaginary part of complex k for given energy and kpoints in 2D Brilluoin zone.   Following script ( see at the end) for simple perovskite returns me k-point and minimum of kappa in given the energy window.  However if I use the same script, with different structure for example sqrt(2)xsqrt(2)x2  orthorhombic cell, I get kpoints  and [[]], because k_complex returns me extra empty [PhysicalQuantity([],1/Ang)].  Can you please help me to fix the script so that it works for all.

Thank you.


from NanoLanguage import *
import itertools, numpy


bulk_configuration = nlread('scf.nc', BulkConfiguration)[0]

# Number of k-points in each cell direction
n0,n1 = (2, 2)
ne=1
# ----------------------------------------------------------------

# Generate a uniform k-point sampling grid for the reciprocal unit cell (NOT the Brillouin zone)
k0 = numpy.linspace(-0.5,0.5,n0)
k1 = numpy.linspace(-0.5,0.5,n1)
kpoints = numpy.array(list(itertools.product(k0,k1)))

f=open("kpt_min_kappa.dat", "w")

# Evaluate the band structure in all k-i
# Select the desired bands
for kpt in range(len(kpoints)):
  kpoint=kpoints[kpt]
  cbs = ComplexBandstructure(
      configuration=bulk_configuration,
      energies=numpy.linspace(0.0,0.0,ne)*eV,
      k_point = kpoint,
      energy_zero_parameter=FermiLevel,
      )

  k_real, k_complex = cbs.evaluate()
  imag_k=[]
  print k_complex
  for (j, energy) in enumerate(cbs.energies().inUnitsOf(eV)):
    if len(k_complex[j]) > 0:
      print len(k_complex[j])
      for x in numpy.array(k_complex[j]):
        print x
        ki = x.imag
        imag_k.append(ki)
  minkim=min(imag_k)
  f.write("{} {} \n".format(kpoint, minkim))
f.close()

9

General Questions and Answers / Inconsistent results of Complex band structure query

« on: May 8, 2014, 23:32 »

I am getting strange result with cbs.evaluate() query
 
With,

cbs = ComplexBandstructure(
      configuration=bulk_configuration,
      energies=numpy.linspace(0.0,0.0,1)*eV,
      k_point = (0,0),
      energy_zero_parameter=FermiLevel,
      )

when I query
k_complex= cbs.evaluate ()

it returns [([PhysicalQuantity([],1/Ang)], [PhysicalQuantity([(-1.70729730420379e-15+0.34574840251025407j) ... ,1/Ang)])] in some cases, while in other case,  it returns only  [PhysicalQuantity([(-1.70729730420379e-15+0.34574840251025407j) ... ,1/Ang)].  Note an extra [([PhysicalQuantity([],1/Ang)]]) in first case.
I would like to understand  why same query in two different compound gives results in different format. In additions, I would like know if there is anyway to convert the first kind of returns to second kind.

Thank you.
 
 

10

General Questions and Answers / K-resolved Device dos

« on: August 25, 2013, 00:20 »

Is it possible to calculate the k-resoved device DOS at some given some specified energy just as transmission? It in many case would provide direct interpretation of the transmission and would be very useful. The same question was posed few years back and my understanding is, it was added in wishlist (http://quantumwise.com/forum/index.php?topic=1298.0#.Uhkupz8bi7g).  If it is not developed yet, would you please guide me how I can obtain such quantity?

11

General Questions and Answers / Band structure route for the orthorhombic crystal

« on: August 1, 2013, 22:51 »

I am trying to calculate the band structure of some orthorhombic crystal (a , b and c all different, and alpaha, beta and gamma = 90) along following path : Center (Gamma)  to X (0.5, 0 0), to diagonal in (110 direction), i.e, S [0.5, 0.5, 0], to Y  [0, 0, 0.5], to diagonal in [111] direction, i.e,  R (0.5 0.5, 0.5) and then back to Gamma (0,0,0).  VNL recognize only Gamma and X.  Earlier I tried entering all k-points explicitly [[0.0,0.0,0.0, [0.1,0.0,0.0],[0.2,0.0,0.0] ...],but program does not run with them.  I would appreciate if anyone could direct me right way of calculating band structure along some generic k-points that may or may not be high symmetric points.

Thank you.