Messages

1

General Questions and Answers / Re: Equivalent Bulk calculation error

« on: February 12, 2014, 05:32 »

Thanks! But we changed the paramter as above, and the same time, try to change SZP to SZ, by calculation on Dell computer with 32G internal memory, but the error remains! May be other problems? The ATK version is windows 11.8.2 . Thank you very much!

2

General Questions and Answers / Equivalent Bulk calculation error

« on: February 9, 2014, 15:28 »

In calculation of device based on ZGNR with 180 atoms in scattering region, a following  error appears no matter the bias set is SZP or SZ, please help me! thanks a lot!

  +------------------------------------------------------------------------------+
|                                                                              |
| Equivalent Bulk  [Started Sun Feb 09 22:14:37 2014]                          |
|                                                                              |
+------------------------------------------------------------------------------+
| Checkpoint Handler                                                           |
| Filename : c:\docume~1\rn\locals~1\temp\checkpoint24361044.nc            |
| Interval : 0.5 h                                                             |
+------------------------------------------------------------------------------+

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


This application has requested the Runtime to terminate it in an unusual way.
Please contact the application's support team for more information.
+------------------------------------------------------------------------------+
| NanoLanguageScript execution finished                                        |
+------------------------------------------------------------------------------+

3

General Questions and Answers / Re: how to solve "computed multigrid residual is greater than the required accuracy"

« on: August 31, 2013, 13:35 »

The computed multigrid residual is greater than the required accuracy. why? we use SZ or SZP, this error appears!

4

General Questions and Answers / how to solve "computed multigrid residual is greater than the required accuracy"

« on: August 30, 2013, 15:28 »

 In our free molecule optimation process,  in output file, we can find such as content in each step calculation:Calculating Eigenvalues : =====
Calculating Density Matrix : =====
# WARNING
# The computed multigrid residual is greater than the required accuracy.    
# Computed residual :   1.39945e-010                    
#Required accuracy :   1.00000e-012              
how to solve this error? thank you very much！

5

General Questions and Answers / Some Basic problem from atk manual

« on: November 4, 2012, 07:27 »

Hi, evergyone:
    Today, I studied carefully atk manual, and I have some problems as following: (1) from Fig1 and its notation as "By comparing to the MPSH eigenstates, we can find that the n=0 eigenstate arises from transmission through MPSH state 16. Since the state has a nodal plane it couples very weakly with the electrodes, and gives rise to a narrow peak in the transmission spectrum.
The n=1 eigenstate also has 2 nodal planes, however, does not have a direct resemblance with neither MPSH 15 or 16, which are the MPSH states with 2 nodal planes. Thus, the n=1 state must therefore be a linear combination of MPSH 15 and 16. This state has a stronger coupling with the electrodes, and gives rise to the broad peak in the transmission spectrum around 2.4 eV.
I want to ask: how to look a, two or more nodal planes?
(2) "border_atom = len(device_configuration.elements())/2" in the pathways is fit for other all cases, how to understand border_atom?  why it equals half of all atoms?
(3) how to understand "ElectronDifferenceDensity, returns the electron difference density, i.e. the difference between the self-consistent valence charge density and the superposition of atomic valence densities."  how to compare self-consistent valence charge density with superposition of atomic valence densities?  self-consistent valence charge density denotes self-charge for considered atom? but superposition of atomic valence densities donotes other atoms provide charge with considered atom? is it right? thank you very much!

6

General Questions and Answers / energy calculation

« on: November 4, 2012, 04:06 »

Hi everyone，
   Recently, I want to validate a experimental result by calculation of dissociation energy of molecules, and isotopes may be included for some molecules or ions, Thus, I have 3 questions to ask: (1) the atk software can optimate ions with different atoms or isotopes or charges? (2) If it can，how better to set some key parameters for ions and isotopes? what are these key parameters?  (3) if it can, the software can calculate dissociation for each different bonds between bonded-atoms synchronously?thanks a lot!
            

7

General Questions and Answers / Re: What is the unit of the LDOS?

« on: December 28, 2009, 02:20 »

Thank you very much

8

General Questions and Answers / What is the unit of the LDOS?

« on: December 27, 2009, 12:04 »

Recently, I calculated the local density of state(LDOS) by the command "Local density of state" in VNL, and found the unit is (Angstrom)^(-3)*(eV)^(-1) by Nanoscope tool, is it right? Thank you very much!!!

9

General Questions and Answers / Re: difference of two kinds of spin-polarized states for LDOS

« on: November 19, 2009, 10:05 »

using the function: calculateLocalDensityOfStates, how to get the plot of the difference between LDOS(Ef_UP)-LDOS(Ef_DOWN)?

10

General Questions and Answers / difference of two kinds of spin-polarized states for LDOS

« on: November 18, 2009, 12:36 »

Today, I want to get the difference of two kinds of spin-polarized states for LDOS for example:LDOS(up)-LDOS(down) at the Fermi level?  But I dont know how to get them?
Thank you very much!!!

11

Installation and License Questions / Re: error when running new ATKSE vnl

« on: November 2, 2009, 14:51 »

ry@node72:~$ ls -l /usr/lib/*GL*
lrwxrwxrwx 1 root root     16 2009-09-22 07:53 /usr/lib/libGLEW.so.1.5 -> libGLEW.so.1.5.0
-rw-r--r-- 1 root root 225068 2008-02-12 00:48 /usr/lib/libGLEW.so.1.5.0
lrwxrwxrwx 1 root root     12 2009-09-22 07:53 /usr/lib/libGL.so.1 -> libGL.so.1.2
-rw-r--r-- 1 root root 395024 2009-04-18 06:01 /usr/lib/libGL.so.1.2
lrwxrwxrwx 1 root root     20 2009-09-22 07:53 /usr/lib/libGLU.so.1 -> libGLU.so.1.3.070300
-rw-r--r-- 1 root root 460432 2009-04-18 06:01 /usr/lib/libGLU.so.1.3.070300

12

Installation and License Questions / Re: error when running new ATKSE vnl

« on: November 2, 2009, 14:24 »

Ubuntu

13

Installation and License Questions / error when running new ATKSE vnl

« on: November 2, 2009, 02:56 »

ry@node72:~/nl/vnl/lib$ Traceback (most recent call last):
  File "<string>", line 1, in <module>
  File "./zipdir/NL/GUI/Main/Main.py", line 21, in main
  File "./zipdir/NL/GUI/Main/SplashScreen.py", line 46, in loadModules
  File "./zipdir/NL/GUI/Tools/Viewer/Viewer.py", line 13, in <module>
  File "./zipdir/NL/GUI/Graphics/GL/GLPlotManager.py", line 21, in <module>
  File "./zipdir/NL/GUI/Graphics/GL/GLContourBox.py", line 10, in <module>
  File "./zipdir/NL/GUI/Graphics/GL/GLContour.py", line 20, in <module>
  File "./build/vnl/lib/python2.6/ctypes/__init__.py", line 431, in LoadLibrary
  File "./build/vnl/lib/python2.6/ctypes/__init__.py", line 353, in __init__
OSError: libGL.so: cannot open shared object file: No such file or directory

how to solve it?

14

Installation and License Questions / Re: open vnl(2009.06) errors

« on: October 21, 2009, 12:36 »

node-locked license
I do like that, the errors remains

15

Installation and License Questions / open vnl(2009.06) errors

« on: October 18, 2009, 03:48 »

Sentinel RMS Development Kit: Error[4]: Failed to figure out the license server correctly. Set environment variable LSHOST to (colon-separated) name(s) of server(s).
Killed

how to solve? thanks a lot!