Messages

1

General Questions and Answers / Index Error:index out of bounds. Why? Thanks a lot.

« on: March 8, 2011, 12:47 »

When I drop the NC file onto 'Conductance' in the 'Analyzer', it shows 'Index Error: index out of bounds'. I don't know the reason. which parameter should I modify?Please help me. Thank you very much.

2

General Questions and Answers / Questions about 4 kinds of spin, thanks a lot!

« on: December 1, 2010, 12:16 »

 What do they mean by parallel spin, anti-parallel spin, majority spin and minority spin?
 What's the relationship between them?
  Thanks a lot!

3

General Questions and Answers / Help!!!the peak of DOS does not correspond to the transmission sprectrum

« on: November 16, 2010, 13:23 »

When plus the bias,at the fermi level density of states have peaks,but where the transmission spectrum does not have any peak,the value was almost zero,why?
please help me！！！！！
Thank you!

4

General Questions and Answers / Re: Help:why the transmission spectrum is negative value？

« on: September 12, 2010, 04:52 »

It will be obtained very big negative values from this picture T(E)-E.why?

5

General Questions and Answers / Help:why the transmission spectrum is negative value？

« on: September 11, 2010, 12:47 »

Help:I finished the caculation of the transmission spectrum about the carbon nanotube,but the output file displays some negative values.I want to know why.
Generally the data of transmission spectrum is always positive value.
I will appreciate for your help!

6

General Questions and Answers / Re: The I-V curve about the two probe model

« on: September 1, 2010, 05:30 »

The version which I use is 2010.8.
There is some difference in the scripts of the two version (2010.8 and 2008.10) .
I'm sorry I still don't know how to write the scipt file.
Thank you for your help

7

General Questions and Answers / Re: The I-V curve about the two probe model

« on: August 31, 2010, 09:02 »

The manual gives the script about the current for different temperature.
 if I want to get the current for the different voltage in the same tenmperature,for example 10 different voltages, So  I must to caculate 10 times ?  Is there any way only to caculate one time?
Thank you very much!

8

General Questions and Answers / The I-V curve about the two probe model

« on: August 30, 2010, 03:36 »

I want to caculate the I-V curve about the two probe model ,but I don't know how to set the parameters,or write the program in the new version.
how to write the program about the I-V curve?
thank you very much!

9

General Questions and Answers / Re: Help! calculation error...

« on: August 30, 2010, 03:05 »

when I caculated the transmission spectrum,there was some wrong in the progress
"terminate called after throwing an instance of 'std::bad_alloc'
  what():  St9bad_alloc
/opt/QuantumWise/atk-10.8.0/atkpython/bin/atkpython: line 3:  6565 已放弃               PSEUDOPOTENTIALS_PATH=$EXEC_DIR/../share/pseudopotentials GPAW_SETUP_PATH=$EXEC_DIR/../share/gpaw-setups/ PYTHONHOME=$EXEC_DIR/.. PYTHONPATH= LD_LIBRARY_PATH=$EXEC_DIR/../lib $EXEC_DIR/atkpython_exec $*"
what's wrong in my caculation?

10

General Questions and Answers / Help! calculation error...

« on: August 19, 2010, 04:54 »

When I began to calculate the graphene's density of state,something went wrong,the "log" file displays:

Calculating Eigenvalues    :
** Back Engine Exception 541 : Diagonalization error, overlap matrix not positive definite, try to increase interaction_max_range
** Location : mathutils.cpp:1037[/font]

I don't know where do the questions play.
I need your help.Thank you !!!

11

General Questions and Answers / Re: error

« on: August 7, 2010, 03:57 »

right now,when i caculate the transmission spectrum,the temperature which i set is 800 k,and k points is (2,2,100).
but it appeared "contour Integration Error:********" in the log file,and it continued  to caculate,and then result.
so ,why?
the result is correct?

12

General Questions and Answers / Re: error

« on: July 27, 2010, 05:43 »

and  I install the 64 bit atk in the linux systerm.but it will appear this sentence"it can't open the binary file"

13

General Questions and Answers / error

« on: July 27, 2010, 05:41 »

I am a new user in using atk.I installed the 32bit atk in the linux systerm.but I must open the atk in the terminal window.and after the caculation ,it will appear "Not enough space for matrix"
so now ,how can I open the software in the desktop?
and what's wrong with my script or another things?

thank you very much!

14

Installation and License Questions / error about installation

« on: July 26, 2010, 12:10 »

dear sir or madam,
        right now,I want install the atk-10.8.0.5054-linux-x64.bin in the linux systerm.
But after i modifed the limits of authority of the software,
used the "# chmod +x atk-10.8.0.5054-linux-x64.bin""./atk-10.8.0.5054-linux-x64.bin" in the teminal
it appeared this setence"it can't open the binary file".

and when I installed the atk-10.8.0.5054-linux.bin in the linux systerm.used the way like that.it could work.afer finished  the installation,I can't open the software.and appeared this setence"License Error:(Internal"570 Feature:VNL)[NETWORK]6200@localhost-(Err:15)Unable to use license server for further assistance consult the manual or contact QuantumWise"
the way to find license file I chose is standolone.

the computer systerm  which i use is 64-bit.


thank you

15

General Questions and Answers / Re: error:

« on: July 18, 2010, 15:00 »

thank you.
but i caculated the transmission spectrum of a device.and set the k points(2,2,20).it made a mistake like this.
"job aborted:
process: node: exit code: error message:
0: localhost: 1: application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0

(0) C:\cygwin\home\Administrator\quantumnotes\qw-control\quantumconnect\trunk\external-libs\src\trilinos-10.2.1-Source\packages\ml\src\Comm\ml_exch_row.c, line 883: Out of space in ML_back_to_csrlocal
   tried to allocate 12195776 doubles
napplication called MPI_Abort(MPI_COMM_WORLD, 1) - process 0"

i really don't know what's wrong with my script and software.

thank you very much!