Messages

1

General Questions and Answers / Can not repeat the result of piezoelectric coefficients of example GaAs

« on: May 27, 2020, 02:57 »

Dear all,

 I am attempting to repeat the result of the example  of piezo_GaAs.py (in Page 723 of Reference-Manual, Release 2017.2). Below is my result with 2017.2 version QATK:
"
+------------------------------------------------------------------------------+
| Piezoelectric Tensor Report                                                  |
+------------------------------------------------------------------------------+
|                                                                              |
| Tensor in units of [C/m**2]:                                                 |
|                                                                              |
|           x              y              z                                    |
| xx    4.05800e-01    9.68754e-01    1.02461e+00                              |
| yy    1.67280e-01   -2.57980e+00    1.91885e+00                              |
| zz    1.46679e+00    1.32262e-01    5.77928e-01                              |
| yz   -1.71568e+00    9.27315e-03    9.77441e-03                              |
| xz    9.27315e-03   -9.92013e-01    9.27315e-03                              |
| xy    9.77441e-03    9.27315e-03   -1.43153e+00                              |
|                                                                              |
+------------------------------------------------------------------------------+
"
And this is the result in Page 273:
"
+------------------------------------------------------------------------------+
| Piezoelectric Tensor Report |
+------------------------------------------------------------------------------+
| |
| Tensor in units of [C/m**2]: |
| |
| x y z |
| xx 2.01774e-12    1.27223e-12    1.18732e-12 |
| yy 2.86045e-13   7.92764e-13   5.13819e-13 |
| zz 9.78384e-13   4.45648e-13  -2.59427e-13 |
| yz -8.28198e-01  1.48791e-13  -9.55916e-14 |
| xz 1.17508e-13     -8.28198e-01   7.05227e-14 |
| xy 1.28983e-13      3.64354e-14   -8.28198e-01 |
| |
+------------------------------------------------------------------------------+
"
You can see that they are totally different!!! So, what's wrong?
I appreciate your help! Thanks.

2

General Questions and Answers / ARPACK error in photocurrent

« on: December 11, 2017, 02:02 »

Dear all,

I get an error in calculating photocurrent (ver. 2017.1). I will appreciate any suggestions.  Thank you.

input.py:
   "photocurrent = Photocurrent(
    configuration=device_configuration,
    energies=numpy.linspace(-0.5, 3.5, 81)*eV,
    photon_energies=numpy.linspace(0.1, 3, 10)*eV,
    kpoints=kpoints,
    photon_polarization=[0+0j, 0+0j, 1+0j],
    )"

Error message:
"
Traceback (most recent call last):
  File "dev-NiO-110MA-2.py", line 1748, in <module>
    photon_polarization=[0+0j, 0+0j, 1+0j],
  File "zipdir/NL/Analysis/Photocurrent.py", line 173, in __init__
  File "zipdir/NL/Analysis/Photocurrent.py", line 1197, in calculatePhotocurrent
  File "zipdir/NL/ComputerScienceUtilities/ParallelTools/ParallelTools.py", line 395, in parallelTask
  File "zipdir/NL/ComputerScienceUtilities/ParallelTools/StaticTaskScheduler.py", line 212, in run
  File "zipdir/NL/ComputerScienceUtilities/ParallelTools/StaticTaskScheduler.py", line 269, in __runInParallelMode
  File "zipdir/NL/Analysis/Photocurrent.py", line 1142, in func
  File "zipdir/NL/Analysis/Photocurrent.py", line 1010, in getSpectralFunctions
  File "zipdir/NL/Analysis/Photocurrent.py", line 816, in spectralFunction
  File "zipdir/NL/Analysis/InelasticTransmissionSpectrum.py", line 4864, in __init__
  File "build/lib/python2.7/site-packages/scipy/sparse/linalg/eigen/arpack/arpack.py", line 1487, in eigsh
  File "build/lib/python2.7/site-packages/scipy/sparse/linalg/eigen/arpack/arpack.py", line 1288, in eigs
  File "build/lib/python2.7/site-packages/scipy/sparse/linalg/eigen/arpack/arpack.py", line 747, in iterate
  File "build/lib/python2.7/site-packages/scipy/sparse/linalg/eigen/arpack/arpack.py", line 367, in _raise_no_convergence
scipy.sparse.linalg.eigen.arpack.arpack.ArpackNoConvergence: ARPACK error -1: No convergence (15601 iterations, 3/4 eigenvectors converged)
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 33
"

3

General Questions and Answers / Re: Error in mobility calculation

« on: April 10, 2017, 08:39 »

The difference is because I have run this for two times.  The script I gave to you is used in the first running, that is from the scratch. Because it has errors as I posted, then I read the ground state from the first one and performed the second running. Although the error info I posted is from the second runing, it is same to the first running.

And I will check the q-point carefully. Thanks again.

4

General Questions and Answers / Re: Error in mobility calculation

« on: April 7, 2017, 10:17 »

Thank you. pls see the attachment.

5

General Questions and Answers / Error in mobility calculation

« on: April 6, 2017, 15:26 »

Hi, everyone

I need your great help. Thank you.

version: 2016.4

last lines in output file:
"ElectronPhononCoupling: Done with 84 % of the calculations. ETC 0:00:00
ElectronPhononCoupling: Done with 92 % of the calculations. ETC 0:00:00
Mobility: Cannot refine data. Continuing without refinement.
Mobility: Cannot refine data. Continuing without refinement.
Mobility: Calculating transition rates for phonon mode: 1  (1 / 17)
Mobility: Cannot refine data. Continuing without refinement.
Mobility: Calculating transition rates for phonon mode: 0  (0 / 17)
Mobility: Calculating transition rates for phonon mode: 2  (2 / 17)
Mobility: Cannot refine data. Continuing without refinement."

error info:
"Traceback (most recent call last):
  File "AlPS4-vpopt-mobility.py", line 408, in <module>
    refinement=1,
  File "./zipdir/NL/Analysis/Mobility.py", line 194, in __init__
Traceback (most recent call last):
  File "AlPS4-vpopt-mobility.py", line 408, in <module>
    refinement=1,
  File "./zipdir/NL/Analysis/Mobility.py", line 194, in __init__
  File "./zipdir/NL/Analysis/Mobility.py", line 970, in _calculateTransitionRate
  File "./zipdir/NL/ComputerScienceUtilities/ParallelTools/ParallelTools.py", line 390, in parallelTask
  File "./zipdir/NL/ComputerScienceUtilities/ParallelTools/StaticTaskScheduler.py", line 212, in run
  File "./zipdir/NL/ComputerScienceUtilities/ParallelTools/StaticTaskScheduler.py", line 269, in __runInParallelMode
  File "./zipdir/NL/Analysis/Mobility.py", line 951, in calculatePSpinModeKQ
  File "./zipdir/NL/Analysis/Mobility.py", line 613, in _energiesKQ
  File "./zipdir/NL/Analysis/Mobility.py", line 2157, in _interpolateEnergies
AttributeError: 'numpy.ndarray' object has no attribute 'inUnitsOf'
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1"

6

General Questions and Answers / Re: how to set up LDA+U+SOC calculation?

« on: March 3, 2017, 10:55 »

I am wondering if the following script could work.

(1) change basis set add u like:
NickelBasis = BasisSet(
    element=PeriodicTable.Nickel,
    orbitals=[nickel_3s, nickel_3p, nickel_4s, nickel_3d, nickel_3p_0, nickel_3d_0, nickel_4p],
    occupations=[2.0, 6.0, 0.0, 8.0, 1.0, 1.0, 0.0],
    hubbard_u=[0.0, 0.0, 0.0, 4.6, 0.0, 4.6, 0.0]*eV,
    filling_method=Anisotropic,
    onsite_spin_orbit_split=[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]*eV,
    pseudopotential=NormConservingPseudoPotential("normconserving/sg15/gga/28_Ni.so.upf"),
    )

(2) exchange_correlation = ExchangeCorrelation(
    exchange=PerdewBurkeErnzerhofExchange,
    correlation=PerdewBurkeErnzerhofCorrelation,
    hubbard_term=DualShell,
    number_of_spins=4,
    spin_orbit=True,
)

7

General Questions and Answers / how to set up LDA+U+SOC calculation?

« on: March 3, 2017, 08:12 »

in VNL, if the SOC is turn on then U will be disabled. does it means that ATK can not perform SOC+U? or it can, but one need to add U basis by hand?  Thank you.

8

General Questions and Answers / How can I perform FAT band (orbital resolved band) in ATK?

« on: December 21, 2016, 04:53 »

It is sometimes very useful to plot fat band of semiconductors. It can be realized in PROCAR of VASP code. But How can I obtain the similar output file in ATK?

9

Future Releases / Hope the hybrid functional can be implemented

« on: December 21, 2016, 04:47 »

I hope we can perform hybrid functional (hse06) calculation in future. It will be very help.