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Topics - berlin

Pages: [1]
1
Plugin Development / how to edit/rewrite an AddOn
« on: October 24, 2019, 05:35 »
how to edit/rewrite an AddOn

Such as the VibrationVisualizer, I want to change the default background color.

There is no keywords as 'color', in the *.py files in folder:   %intall path%\lib\site-packages\AddOns\VibrationVisualizer

2
The synopsys ATK license server is installed in centos7 system.
Code: [Select]
  # cat /etc/redhat-release 
CentOS Linux release 7.6.1810 (Core)
We can cennect to the license server in this centos7 system, and run atkpython fine.


However can not cennet to this license server in other computers. unless we stop the firewall in centos7 license server:
Code: [Select]
  # systemctl stop firewalld.service 

That means that we can not solve this problem by add a port in firewall:
Code: [Select]
# firewall-cmd --add-port=27020/tcp --permanent
# firewall-cmd --reload
# firewall-cmd --list-ports
27020/tcp

anyway to start the firewall and use the licenses server at the same time?




3
Questions and Answers / how delete information from hdf5 files
« on: January 20, 2019, 10:32 »
some bias or gate voltage are not converged while doing IVcharacteristics.

any way to delete the data of those voltage, and then calculate it again? or do more times of SCF from the converged states (set the converged states as initial state)?



by way,question 2 : how to delete a object form hdf5 files in comand way instead of by vnl ?

4
It is redirected to www.synopsys.com now.
however, a lot of information is not available in synopsys anymore.

so, re-open the quantumwise.com ? or use  another domain name? just to show the information on the old website.

5
General Questions / anyway to downgrade the MoveTool?
« on: November 5, 2018, 15:29 »
I can't figure out how to set atoms all in an axis or a plane by the 2.0 version MoveTool in ATK2018, however it is very easy in the early versions of MoveTool.

such as, if we want to set a atoms' line  parallel to z axis  (i.e. set  x1=x2=...=xn, y1=y2=...=yn ), in the early version, we can :
1, open the movetool,
2, select two atoms,
3, set the x and y of r1-r0 equal to zero,
Then all atoms will parallel to z axis.

So that, any way to unstall the version 2.0 MoveTool, and then install an early one?

6
Gallery / Where does the Search Box of docs.quantumwise.com go?
« on: January 10, 2017, 14:26 »
I usually use the Search Box of "docs.quantumwise.com" to quickly find the information which I want to read. 
However, this  Search Box is only available several months ago.   It is hard for me to imagine why you delete this Search Box.

7
this err only found in 2016.3, and 2016.1 works fine.

when I copied a nc file into the project folder, there will be noting for this nc file in LabFloor .   I can see it only until I re-opened the project.

8
General Questions / [Bug] VNL LabFloor on *.xyz file
« on: September 8, 2016, 09:56 »
if in my Project folder has a *.xyz file, we can see is obj on LabFloor of VNL main page.
But when we move mouse to that obj, the fellowing err comes out:
Code: [Select]
TypeError: invalid result from LabView.viewportEvent(), an integer is required

VNL 2015 does work fine,
Both 2016.0 and 2016.1 have this err.

9
Why cann't use Brenner potential to optimize lattice constraints?

When I am doing unitcell optimization with Brenner in ATK2016.0,  the atomics positions will change, but the lattice constraints not change at all.   (I have changed the  lattice constraints to try again, but not works)

However, when I only change (do not change any setings else) potential to others (such as Tersoff_C_2012 ), lattice constraints will be optimized and changed.

10
when I am doing phonon band calculation for Graphene Nanoribbon by Brenner potential (ATK classical) in ATK2015.1, errors comes out:
Quote
Traceback (most recent call last):
  File "(3,3) Graphene Nanoribbon.py", line 46, in <module>
    bulk_configuration.update()
  File ".\zipdir\NL\CommonConcepts\Configurations\AtomicConfiguration.py", line 1072, in update
  File ".\zipdir\NL\Calculators\BrennerCalculator\BrennerCalculator.py", line 126, in _update
  File ".\build\lib\site-packages\ase\atoms.py", line 643, in get_potential_energy
asapserial3.AsapError: The height of the cell (2.461) must be larger than 4

What is wrong?

11
We can use "Vibration Visualizer" plugin to see the vibration eignvectors. But how to get or save numerical data of vibration eignvectors ?

What i can do now is to read the nc file, and  get some data from "VibrationalMode_gID00*_eigenvectors_real"  and "VibrationalMode_gID00*_eigenvectors_imag". However, I do not know the units of those data. It sames not be  Angstrom. And more, those have been divided by sqrt(mass_of_atom) or not?


12
What is the mean of the i,j index in local density of states (LDOS):

from the notes in the end of this page:
http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.localdevicedensityofstates.html

Are these LCAO basis index?  Why is LDOS defined as this?

Moreover, the are both complex, but DOS should be real. What is wrong here?

And more, the LCAO is a kind of non-orthogonalization basis, there may have some overlaps bettween and . Does the overlaps are removed? 

Or any reference on LDOS ?

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