Show Posts

This section allows you to view all posts made by this member. Note that you can only see posts made in areas you currently have access to.


Topics - renren123123

Pages: [1] 2
1
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                                        |
+------------------------------------------------------------------------------+

2
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！

3
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!

4
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!
            

5
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!!!

6
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!!!

7
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?

8
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!


9
General Questions and Answers / HOW TO SAVE THE DATA in 2009.06
« on: September 24, 2009, 15:23 »
Recently, someone has installed the ase-2009.06, and has a basical problem: how to save calculated data like as in atk-2008.10: atk a.py > a.log &
thank you very much!

10
General Questions and Answers / How to define current under Spin-calculation
« on: September 15, 2009, 05:17 »
Recently, I calculated a simple system adoping spin-polarized, as we know, the results consist of spin-up and spin-down parts, the current is like this, according to above description, we want to see clearly following definations:
1. spin-polarized current or spin current in my calculation?
2. if  it is spin-polarized current or spin current, is the value the sum of spin-up and spin-down current? or half of them? can be observed in experiment for each kind of spin-polarized current?
3. which one is better for spin-dependent or spin-polarized in calculation of ATK?

thank you very much!

11
Installation and License Questions / installation problem in ASE 2009.06
« on: August 24, 2009, 12:27 »
When I run the nlpython *.py after installing the ase2009.06.0 according to the installation manual in websit, and displays:
/home/ase0906/atk-2009.06/nlpython/bin/nlpython_exec: /lib64/tls/libc.so.6: version `GLIBC_2.4' not found (required by /home/ase0906/atk-2009.06/nlpython/bin/../lib/libpython2.6.so.1.0)  

We run the command : cat /proc/version and displays:
cat /proc/version
Linux version 2.6.9-78.ELsmp (brewbuilder@ls20-bc2-14.build.redhat.com) (gcc version 3.4.6 20060404 (Red Hat 3.4.6-10)) #1 SMP Wed Jul 9 15:46:26 EDT 2008

later, we run : rpm -qa | grep glibc and shows as following:
glibc-2.3.4-2.41
compat-glibc-2.3.2-95.30
glibc-utils-2.3.4-2.41
glibc-headers-2.3.4-2.41
compat-glibc-2.3.2-95.30
glibc-2.3.4-2.41
glibc-devel-2.3.4-2.41
compat-glibc-headers-2.3.2-95.30
glibc-profile-2.3.4-2.41
glibc-kernheaders-2.4-9.1.103.EL
glibc-devel-2.3.4-2.41
glibc-common-2.3.4-2.41

finally we download some rpms about glibc 2.4 or advancer version, but remain show:

rpm -ivh glibc-32bit-2.9-3.1.x86_64.rpm
warning: glibc-32bit-2.9-3.1.x86_64.rpm: V3 DSA signature: NOKEY, key ID 56b4177a
error: Failed dependencies:
        rpmlib(PayloadIsLzma) <= 4.4.2-1 is needed by glibc-32bit-2.9-3.1.x86_64

warning: glibc-2.5-34.i386.rpm: V3 DSA signature: NOKEY, key ID 652e84dc
error: Failed dependencies:
        glibc-common = 2.5-34 is needed by glibc-2.5-34.i386
        glibc > 2.3.4 conflicts with glibc-common-2.3.4-2.41.x86_64  

rpm -ivh glibc-common-2.5-34.i386.rpm
warning: glibc-common-2.5-34.i386.rpm: V3 DSA signature: NOKEY, key ID e8562897
error: Failed dependencies:
        glibc < 2.5 conflicts with glibc-common-2.5-34.i386
[ase0906@node11 ase0906]$ rpm -ivh glibc-2.5-34.i386.rpm
warning: glibc-2.5-34.i386.rpm: V3 DSA signature: NOKEY, key ID 652e84dc
error: Failed dependencies:
        glibc-common = 2.5-34 is needed by glibc-2.5-34.i386
        glibc > 2.3.4 conflicts with glibc-common-2.3.4-2.41.x86_64
 
Can you tell me how to deal with successfully?
Additionally, which linux version do you recommend for both atk(2008.10) and ASE(2009.06)?      
Is the license of the ASE 2009.06.0  fit for the 2009.06.2?
Thank you very much!!!

12
General Questions and Answers / how to explain this? is it wrong?
« on: August 19, 2009, 08:24 »
Recently, I calculated a two-probe system and find its DOS and Transmission Spectrum are like as the figure,  which display a disagreement with each other, how to explain this?  is it wrong? it is noted that all calculation are calculated well to be 1e-5!

13
General Questions and Answers / how to display the MPSH picture?
« on: August 19, 2009, 08:13 »
Today, I face to a strange problem: in our calculation file(vnl) including MPSH, whose size is up to 20M, however, when I place it to vnl, and it only can see the two-probe system, it didn't have something about MPSH! WHy?

14
General Questions and Answers / strange transmission spectrum and energy levels! why?
« on: August 6, 2009, 14:24 »
Recently, I face to a strange problem and after I relaxed the two-probe system, and calculated its transmission and energy level, it shows like:
 -2.00        0.0000
        -1.99        0.0000
        -1.98        0.0000
        -1.97        0.0000
        -1.96        0.0000
        -1.95        0.0000
        -1.94        0.0000
        -1.93        0.0000
        -1.92        0.0000
        -1.91        0.0000
        -1.90        0.0000
        -1.89        0.0000
        -1.88        0.0000
        -1.87        0.0000
        -1.86        0.0000
        -1.85        0.0000
        -1.84        0.0000
        -1.83        0.0000
        -1.82        0.0000
        -1.81        0.0000
        -1.80        0.0000
        -1.79        0.0000
        -1.78        0.0000
        -1.77        0.0000
        -1.76        0.0000
......
          1.91        0.0000
         1.92        0.0000
         1.93        0.0000
         1.94        0.0000
         1.95        0.0000
         1.96        0.0000
         1.97        0.0000
         1.98        0.0000
         1.99        0.0000
         2.00        0.0000
and the energy level:
   # -----------------------------------------------------------------------------
# Energy Spectrum
# -----------------------------------------------------------------------------
# Energy (eV)
     -4396.36
     -4390.27
     -4384.25
     -4376.04
     -4371.64
     -4366.54
     -4365.30
     -4363.47
     -4362.17
     -4361.41
     -4359.66
     -4359.01
     -4358.58
     -4358.01
     -4354.00
     -4349.05
     -4345.41
     -4341.87
     -4340.59
     -4333.43
     -4331.80
     -4324.20
     -4317.41
     -4316.14
     -4303.11
......
   
why? how to solve it?
I checked carefully the configuration and it is correct! 
Thanks!

15
Installation and License Questions / a error when running ATK-SE
« on: July 22, 2009, 02:59 »
I install the ATK-SE, as mentioned above, I face  the problem when runing:
/home/atk2009/atk-2009.06/nlpython/bin/nlpython_exec: /lib64/tls/libc.so.6: version `GLIBC_2.4' not found (required by /home/atk2009/atk-2009.06/nlpython/bin/../lib/libpython2.6.so.1.0)
How to slove it?
My linux:
Linux node11 2.6.9-78.ELsmp #1 SMP Wed Jul 9 15:46:26 EDT 2008 x86_64 x86_64 x86_64 GNU/Linux
Thank you very much!!!

Pages: [1] 2