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Topics - hejun8035

Pages: [1]
1
General Questions and Answers / The error occurred while install ATK2016 on surface (windows10)
« on: January 6, 2017, 06:21 »
Hello, everyone!

        An error occurred while install ATK2016 on surface (windows10). I have post the error. Can you help me ?   thanks!

2
General Questions and Answers / why my color bar is always red when calculate transmission pathway?
« on: January 30, 2013, 08:21 »
Hello, everyone!

Now, I am calculating transmission pathway by using ATK-11.2.3. However, my color bar always shows red. That's why? who can help me ?

Thanks!

3
General Questions and Answers / How to obtain the electron matrix elements of the Hamiltonian and overlap?
« on: March 31, 2012, 09:53 »
Dear Prof.
I am a user of ATK. I just want to obtain the electronic matrix elements of the Hamiltonian and overlap which can calculate in the "Siesta". Can it obtain from the ATK and how to operate? thanks!

4
General Questions and Answers / Why more difficult to converge by using ATK2011.2.2?
« on: May 11, 2011, 11:07 »
Hello, everyone

    For the same system and the same parameters, it can be converged  with 39 setps by using ATK2008.10 while did not converge to the requested tolerance more than 100 steps by using new version ATK2011.2.2? (The py file except for configuration post below )

   Moreover, it can't  set verbosity_level in ATK2011, the output file is too large and it is diffcult for user read.

5
General Questions and Answers / Why the color bar is always red?
« on: April 20, 2011, 08:39 »
I calculated the voltage drop according to the example, and I can get the voltage drop image, but the  color bar is always red. I deem that the color bar is rainbow. Where is my errors? ???

6
General Questions and Answers / How to setup verbosity_level in ATK11.2?
« on: April 18, 2011, 16:11 »
In ATK 11.2, the output file is too large, and can I setup the verbosity_level to reduce the output file?  Who can tell me how to setup verbosity_level in ATK11.2? ???
（It is very easy to setup verbosity_level in ATK2008.10）

7
General Questions and Answers / Why "numpy.ndarray" object has no attribute 'inUnitsOf'
« on: March 4, 2011, 08:37 »
Hello,everyone!
     I meet a probem when i plan to improve the accuracy of transimssion coefficient .
the error is that

8
Scripts, Tutorials and Applications / Is the materials metalic when the bottom of conduct band cross with Fermi level?
« on: September 30, 2010, 22:04 »
Is the materials metalic when the bottom of conduct band cross with Fermi level?
The energy gap still exist!


9
Scripts, Tutorials and Applications / What is long range magnetic order?
« on: September 24, 2010, 08:25 »
Hello everyone!
What is long range magnetic order?
Is there any long range magnetic order along the junction when we consider spin polarization?

10
General Questions and Answers / How can I calculate density of states (DOS) for a bulk system?
« on: June 23, 2010, 13:23 »
hello, everyone!
   
    Recently, I want to calculate DOS in a bulk system, but this can't obtain in VNL 2008.10.0.

How can I calculate density of states (DOS) for a bulk system?

   Thanks!

11
Scripts, Tutorials and Applications / what the absolute HOMO and LUMO energies define?
« on: April 22, 2010, 16:27 »
On the Tutorial,

To determine the HOMO and the LUMO levels of the molecule, go into the listing of the molecular energy levels,

14  -9.514529e-02   2.000000e+00
   15   9.514485e-02   6.417571e-44
From the occupations, we see that level 14 is the Highest Occupied Molecular Orbital (HOMO), while level 15 is the Lowest Unoccupied Molecular Orbital (LUMO). The energy of the levels are given relative to the Fermi level and in units of Hartree.

The energy of the Fermi level is listed in the beginning of the file.

# Fermi level = -1.219381e-01                              #
# Number of electrons = 30.000000                          #
From these values, we can evaluate the absolute HOMO and LUMO energies

EHOMO=-5.91eV
ELUMO=-0.73eV

I can't understand what the absolute HOMO and LUMO energies define?

   
 

 

12
General Questions and Answers / A problem about mpiexec
« on: January 11, 2010, 03:02 »
The program always interrupt with below errors:

 mpiexec_node08: mpd_uncaught_except_tb handling:
  exceptions.IOError: [Errno 5] Input/output error
    /usr/local/bin/mpiexec  1051  handle_cli_stderr_input
        sys.stderr.write(msg)
    /usr/local/bin/mpdlib.py  762  handle_active_streams
        handler(stream,*args)
    /usr/local/bin/mpiexec  515  mpiexec
        rv = streamHandler.handle_active_streams(timeout=1.0)
    /usr/local/bin/mpiexec  1423  ?
        mpiexec()

Who can help me?

13
General Questions and Answers / How can we get end time while use ATK?
« on: March 23, 2009, 06:05 »
In the head of .out file we can get the start time of ATK,but how can we  get end time while use ATK?

14
Installation and License Questions / Problem with installing atk2008.10.0
« on: February 26, 2009, 10:30 »
I'm encounter a problem when installing atk .the error details is that:

[bx2009@node11 bin]$ export ATOMIST_LICENSE_FILE=27000@node11
[bx2009@node11 bin]$ atk --version
ERROR: license feature checkout failed: License server machine is down or not responding.
 See the system adminstrator about starting the license server system, or
 make sure you're referring to the right host (see LM_LICENSE_FILE).
Feature:       ATKmaster
Hostname:      node11
License path:  27000@node11:/home/bx2009/atk-2008.10.0/bin/license.lic
FLEXnet Licensing error:-96,7.  System Error: 2 "No such file or directory"
For further information, refer to the FLEXnet Licensing End User Guide,
available at "www.macrovision.com".
Traceback (most recent call last):
NLError: License required - contact Atomistix.
[bx2009@node11 bin]$ atk --version

16:09:04 (lmgrd) -----------------------------------------------
16:09:04 (lmgrd)   Please Note:
16:09:04 (lmgrd)
16:09:04 (lmgrd)   This log is intended for debug purposes only.
16:09:04 (lmgrd)   In order to capture accurate license
16:09:04 (lmgrd)   usage data into an organized repository,
16:09:04 (lmgrd)   please enable report logging. Use Macrovision's
16:09:04 (lmgrd)   software license administration  solution,
16:09:04 (lmgrd)   FLEXnet Manager, to  readily gain visibility
16:09:04 (lmgrd)   into license usage data and to create
16:09:04 (lmgrd)   insightful reports on critical information like
16:09:04 (lmgrd)   license availability and usage. FLEXnet Manager
16:09:04 (lmgrd)   can be fully automated to run these reports on
16:09:04 (lmgrd)   schedule and can be used to track license
16:09:04 (lmgrd)   servers and usage across a heterogeneous
16:09:04 (lmgrd)   network of servers including Windows NT, Linux
16:09:04 (lmgrd)   and UNIX. Contact Macrovision at
16:09:04 (lmgrd)   www.macrovision.com for more details on how to
16:09:04 (lmgrd)   obtain an evaluation copy of FLEXnet Manager
16:09:04 (lmgrd)   for your enterprise.
16:09:04 (lmgrd)
16:09:04 (lmgrd) -----------------------------------------------
16:09:04 (lmgrd)
16:09:04 (lmgrd)
16:09:04 (lmgrd) Unknown host: node11
16:09:04 (lmgrd) EXITING DUE TO SIGNAL 33


who can give me help?  thanks!

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