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Messages - Nayab Shiraz

Pages: [1] 2 3 4
1
General Questions and Answers / DOS vs projected DOS
« on: September 18, 2020, 00:42 »
What is the difference between calculating DOS object vs projected DOS. I know projected DOS can give projections on orbitals, spin etc but the total DOS should be the same in both the cases. right? In my case, I get different value of DOS at fermi level if I read from DOS graph or from projected DOS.

2
General Questions and Answers / ampacity / current carrying capacity
« on: September 5, 2020, 01:07 »
How can I calculate the current carrying capacity/ ampacity using Quantum ATK?

3
General Questions and Answers / Re: Analysis for finding out the Hybridization state ?
« on: August 11, 2020, 17:19 »
Hi can you please elaborate how we can get hybridization information from mulliken population prjected on bonds?

4
General Questions and Answers / DOS vs PDOS
« on: July 14, 2020, 22:58 »
What is the difference between DOS and PDOS? Shouldn't the total DOS from PDOS analysis be equal to the one calculated using DOS analysis? I have  calculated DOS and PDOS for the same configuration and they are quite different.

5
General Questions and Answers / Re: Unit Cell size
« on: July 4, 2020, 20:41 »
Thank you so much. Do you mean that these quantities should not change with further increase in size?

6
General Questions and Answers / momentum resolved transmission spectrum
« on: July 3, 2020, 16:34 »
What information can be obtained by momentum resolved transmission spectrum of a material?
For instance, if it shows that at a certain energy, certain k points show high transmission, what does that physically mean?

7
General Questions and Answers / Unit Cell size
« on: July 1, 2020, 23:36 »
How to select the size of unit cell? I assume enough vacuum around the actual structure is needed. If my results change with change in size of unit cell, do I need to keep increasing the lattice parameters for convergence?

8
General Questions and Answers / Re: Calculation of IV-curves in Quantumwise
« on: June 17, 2020, 22:23 »
OK. Yes I know how to do that. Thanks for the response.

9
General Questions and Answers / Re: Calculation of IV-curves in Quantumwise
« on: June 16, 2020, 04:52 »
I-V Curve can show spin up and spin down currents separately for spin polarized calculations. Is it possible with I-V characteristics? because it shows me just one current even for spin polarized calculations.

10
General Questions and Answers / Re: Calculation of IV-curves in Quantumwise
« on: June 12, 2020, 00:21 »
Thank you so much for the response.

11
General Questions and Answers / Re: moving geometry from labfloor to builder
« on: June 11, 2020, 23:14 »
I have 2019.03-SP1. It causes a lot of failures even if I build interfaces. Such problems were not there even in 2012 and 2013 version.

12
General Questions and Answers / moving geometry from labfloor to builder
« on: June 10, 2020, 00:18 »
I am using version 2019 and whenever I try to drag and drop a geometry from labfloor to builder I get a message that python has stopped working and the software closes. This issue was not there in previous versions and I could drag and drop geometries like this. I would really appreciate any help on how to overcome this issue.

13
General Questions and Answers / Re: Orbital contributions in bandstructure
« on: June 8, 2020, 22:19 »
This is my log file
+------------------------------------------------------------------------------+
|                                                                              |
| QuantumATK P-2019.03-SP1[Build 3dc0d785fd]                                   |
|                                                                              |
+------------------------------------------------------------------------------+
+----------------------------------------------------------+
| Bulk Bravais lattice                                     |
+----------------------------------------------------------+
Type:
FaceCenteredCubic

Lattice constants:
a =     3.524900 Ang
b =     3.524900 Ang
c =     3.524900 Ang

Lattice angles:
alpha =    90.000000 deg
beta  =    90.000000 deg
gamma =    90.000000 deg

Primitive vectors:
u_1 =      0.000000      1.762450      1.762450 Ang
u_2 =      1.762450      0.000000      1.762450 Ang
u_3 =      1.762450      1.762450      0.000000 Ang

+----------------------------------------------------------+
| Bulk: Cartesian (Angstrom) / fractional                  |
+----------------------------------------------------------+
1
Bulk
Ni    0.000000e+00  0.000000e+00  0.000000e+00    0.00000  0.00000  0.00000
+------------------------------------------------------------------------------+
|                                                                              |
| DFT Calculation  [Started Mon Jun  8 13:10:19 2020]                          |
|                                                                              |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
|                                                                              |
| CPU Information                                                              |
|                                                                              |
+------------------------------------------------------------------------------+
|  Process ID 0 at MEMS-5 (1 thread)                                           |
+------------------------------------------------------------------------------+

                            |--------------------------------------------------|
Calculating Kinetic Matrix : ==================================================

                            |--------------------------------------------------|
Calculating Nonlocal Part  : ==================================================
+------------------------------------------------------------------------------+
|                                                                              |
| SCF Loop Information                                                         |
|                                                                              |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| K-point grid: 13 x 13 x 13                                                   |
| Number of irreducible k-points: 1099                                         |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Real space grid sampling is (22, 22, 22) in a, b, and c directions.          |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Memory requirements for the calculation                                      |
+------------------------------------------------------------------------------+
| Dense matrices: <1 MB per matrix [Matrix dimensions 21 x 21]                 |
| Total memory required per k-point: <1 MB                                     |
|                                                                              |
| Storage of real-space orbitals: Enabled                                      |
| Storage requires 34 MB                                                       |
|                                                                              |
| Total memory required per real-space grid: <1 MB                             |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History                                                                  |
+------------------------------------------------------------------------------+
| Memory required to store SCF history: 11 MB                                  |
| Number of history steps: 20                                                  |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Checkpoint Handler                                                           |
+------------------------------------------------------------------------------+
| Filename : C:\Users\MEMS\AppData\Local\Temp\checkpoint97018917.hdf5          |
| Interval : 0.5 h                                                             |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Diagonalization solver parallelization report                                |
+------------------------------------------------------------------------------+
| Total number of processes: 1                                                 |
| Total number of k-points: 1099                                               |
| Processes per k-point: 1                                                     |
+------------------------------------------------------------------------------+
| Process occupation                                                           |
+------------------------------------------------------------------------------+
| Process 0: |===============================================================| |
+------------------------------------------------------------------------------+

                            |--------------------------------------------------|
Calculating Eigenvalues    : ==================================================
Calculating Density Matrix : ==================================================

+------------------------------------------------------------------------------+
| Density Matrix Report                      DM     DM[D]      DD           |
+------------------------------------------------------------------------------+
|   0  Ni   [  0.000 ,  0.000 ,  0.000 ]    9.66176   8.33824   0.00000        |
+------------------------------------------------------------------------------+
|   0 E = -24.4963 dE =  6.528676e-01 dH =  2.060887e-01                       |
+------------------------------------------------------------------------------+

                            |--------------------------------------------------|
Calculating Eigenvalues    : ==================================================
Calculating Density Matrix : ==================================================

+------------------------------------------------------------------------------+
| Density Matrix Report                      DM     DM[D]      DD           |
+------------------------------------------------------------------------------+
|   0  Ni   [  0.000 ,  0.000 ,  0.000 ]    9.62415   8.37585   0.00000        |
+------------------------------------------------------------------------------+
|   1 E = -24.9471 dE =  4.508196e-01 dH =  1.378601e-01                       |
+------------------------------------------------------------------------------+

                            |--------------------------------------------------|
Calculating Eigenvalues    : ==================================================
Calculating Density Matrix : ==================================================

+------------------------------------------------------------------------------+
| Density Matrix Report                      DM     DM[D]      DD           |
+------------------------------------------------------------------------------+
|   0  Ni   [  0.000 ,  0.000 ,  0.000 ]    9.52015   8.47985   0.00000        |
+------------------------------------------------------------------------------+
|   2 E = -24.8386 dE =  1.085660e-01 dH =  4.422725e-02                       |
+------------------------------------------------------------------------------+

                            |--------------------------------------------------|
Calculating Eigenvalues    : ==================================================
Calculating Density Matrix : ==================================================

+------------------------------------------------------------------------------+
| Density Matrix Report                      DM     DM[D]      DD           |
+------------------------------------------------------------------------------+
|   0  Ni   [  0.000 ,  0.000 ,  0.000 ]    9.31166   8.68834   0.00000        |
+------------------------------------------------------------------------------+
|   3 E = -24.9858 dE =  1.472003e-01 dH =  3.307543e-02                       |
+------------------------------------------------------------------------------+

                            |--------------------------------------------------|
Calculating Eigenvalues    : ==================================================
Calculating Density Matrix : ==================================================

+------------------------------------------------------------------------------+
| Density Matrix Report                      DM     DM[D]      DD           |
+------------------------------------------------------------------------------+
|   0  Ni   [  0.000 ,  0.000 ,  0.000 ]    9.32520   8.67480  -0.00000        |
+------------------------------------------------------------------------------+
|   4 E = -24.9643 dE =  2.142422e-02 dH =  1.304748e-02                       |
+------------------------------------------------------------------------------+

                            |--------------------------------------------------|
Calculating Eigenvalues    : ==================================================
Calculating Density Matrix : ==================================================

+------------------------------------------------------------------------------+
| Density Matrix Report                      DM     DM[D]      DD           |
+------------------------------------------------------------------------------+
|   0  Ni   [  0.000 ,  0.000 ,  0.000 ]    9.32264   8.67736  -0.00000        |
+------------------------------------------------------------------------------+
|   5 E = -24.9252 dE =  3.909210e-02 dH =  7.776631e-03                       |
+------------------------------------------------------------------------------+

                            |--------------------------------------------------|
Calculating Eigenvalues    : ==================================================
Calculating Density Matrix : ==================================================

+------------------------------------------------------------------------------+
| Density Matrix Report                      DM     DM[D]      DD           |
+------------------------------------------------------------------------------+
|   0  Ni   [  0.000 ,  0.000 ,  0.000 ]    9.31760   8.68240  -0.00000        |
+------------------------------------------------------------------------------+
|   6 E = -24.9262 dE =  9.990413e-04 dH =  7.683294e-04                       |
+------------------------------------------------------------------------------+

                            |--------------------------------------------------|
Calculating Eigenvalues    : ==================================================
Calculating Density Matrix : ==================================================

+------------------------------------------------------------------------------+
| Density Matrix Report                      DM     DM[D]      DD           |
+------------------------------------------------------------------------------+
|   0  Ni   [  0.000 ,  0.000 ,  0.000 ]    9.31761   8.68239   0.00000        |
+------------------------------------------------------------------------------+
|   7 E = -24.9278 dE =  1.545264e-03 dH =  4.710175e-04                       |
+------------------------------------------------------------------------------+

                            |--------------------------------------------------|
Calculating Eigenvalues    : ==================================================
Calculating Density Matrix : ==================================================

+------------------------------------------------------------------------------+
| Density Matrix Report                      DM     DM[D]      DD           |
+------------------------------------------------------------------------------+
|   0  Ni   [  0.000 ,  0.000 ,  0.000 ]    9.31723   8.68277   0.00000        |
+------------------------------------------------------------------------------+
|   8 E = -24.9278 dE =  1.592691e-05 dH =  1.909567e-04                       |
+------------------------------------------------------------------------------+

                            |--------------------------------------------------|
Calculating Eigenvalues    : ==================================================
Calculating Density Matrix : ==================================================

+------------------------------------------------------------------------------+
| Density Matrix Report                      DM     DM[D]      DD           |
+------------------------------------------------------------------------------+
|   0  Ni   [  0.000 ,  0.000 ,  0.000 ]    9.31722   8.68278   0.00000        |
+------------------------------------------------------------------------------+
|   9 E = -24.9275 dE =  2.779703e-04 dH =  1.835617e-04                       |
+------------------------------------------------------------------------------+

                            |--------------------------------------------------|
Calculating Eigenvalues    : ==================================================
Calculating Density Matrix : ==================================================

+------------------------------------------------------------------------------+
| Density Matrix Report                      DM     DM[D]      DD           |
+------------------------------------------------------------------------------+
|   0  Ni   [  0.000 ,  0.000 ,  0.000 ]    9.31713   8.68287   0.00000        |
+------------------------------------------------------------------------------+
|  10 E = -24.9275 dE =  2.666841e-05 dH =  8.628277e-05                       |
+------------------------------------------------------------------------------+
| Calculation Converged in 11 steps                                            |
|                                                                              |
| Fermi Level  = -3.730728 eV                                                  |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
|                                                                              |
| DFT Calculation  [Finished Mon Jun  8 13:10:49 2020]                         |
|                                                                              |
+------------------------------------------------------------------------------+
Traceback (most recent call last):
  File "Nickel FBS 3.py", line 60, in <module>
    projections=P1+P2
TypeError: can only concatenate tuple (not "ProjectionGenerator") to tuple

Timing:                          Total     Per Step        %

--------------------------------------------------------------------------------

Diagonalization         :      20.89 s       1.90 s      62.79% |=============|
Valence Density         :       4.56 s       0.38 s      13.71% |==|
Real Space Integral     :       3.52 s       0.29 s      10.57% |=|
Loading Modules + MPI   :       2.58 s       2.58 s       7.76% |=|
Constant Terms          :       0.38 s       0.38 s       1.14% |
Real Space Basis        :       0.36 s       0.36 s       1.10% |
Exchange-Correlation    :       0.11 s       0.01 s       0.33% |
Difference Density      :       0.05 s       0.00 s       0.14% |
Neutral Atom Potential  :       0.05 s       0.05 s       0.14% |
Mixing                  :       0.03 s       0.00 s       0.09% |
Hartree Potential       :       0.01 s       0.00 s       0.02% |
Setting Density Matrix  :       0.00 s       0.00 s       0.00% |
Fixed Spins Term        :       0.00 s       0.00 s       0.00% |
Hubbard Term            :       0.00 s       0.00 s       0.00% |
Core Density            :       0.00 s       0.00 s       0.00% |
Basis Set Generation    :       0.00 s       0.00 s       0.00% |
--------------------------------------------------------------------------------
Total                   :      33.28 s

14
General Questions and Answers / Re: Orbital contributions in bandstructure
« on: June 8, 2020, 22:18 »
Thank you so much for the response.
I am trying to plot by spin up and spin down and also by orbitals
I have changed code like this but it gives me some error
# -*- coding: utf-8 -*-
# -------------------------------------------------------------
# Bulk Configuration
# -------------------------------------------------------------

# Set up lattice
lattice = FaceCenteredCubic(3.5249*Angstrom)

# Define elements
elements = [Nickel]

# Define coordinates
fractional_coordinates = [[ 0.,  0.,  0.]]

# Set up configuration
bulk_configuration = BulkConfiguration(
    bravais_lattice=lattice,
    elements=elements,
    fractional_coordinates=fractional_coordinates
    )

# -------------------------------------------------------------
# Calculator
# -------------------------------------------------------------
#----------------------------------------
# Exchange-Correlation
#----------------------------------------
exchange_correlation = SGGA.PBE

k_point_sampling = MonkhorstPackGrid(
    na=13,
    nb=13,
    nc=13,
    )
numerical_accuracy_parameters = NumericalAccuracyParameters(
    density_mesh_cutoff=105.0*Hartree,
    k_point_sampling=k_point_sampling,
    )

calculator = LCAOCalculator(
    exchange_correlation=exchange_correlation,
    numerical_accuracy_parameters=numerical_accuracy_parameters,
    )

bulk_configuration.setCalculator(calculator)
nlprint(bulk_configuration)
bulk_configuration.update()
nlsave('Nickel FBS SGGA.hdf5', bulk_configuration)

# -------------------------------------------------------------
# Fat Bandstructure
# -------------------------------------------------------------
P1=ProjectOnUpDownSpin,
P2=ProjectOnOrbitalsByElement
fat_bandstructure = FatBandstructure(
    configuration=bulk_configuration,
    route=['G', 'X', 'W', 'L', 'G', 'K', 'X', 'U', 'W', 'K', 'L'],
    points_per_segment=20,
    bands_above_fermi_level=All,
    projections=P1+P2
)
nlsave('Nickel FBS SGGA.hdf5', fat_bandstructure)

15
General Questions and Answers / Orbital contributions in bandstructure
« on: June 6, 2020, 17:42 »
Is there a way to tell which orbitals are taking part to form a particular band in bandstructure?

Pages: [1] 2 3 4