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Topics - kaypu

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31
General Questions and Answers / Help: calculation error
« on: November 8, 2012, 01:27 »
Dear QuantumWise staff:
   
   Something wrong with my device-calculation :
********************************************************************************
terminate called after throwing an instance of 'std::bad_alloc'
  what():  St9bad_alloc
/opt/QuantumWise/atk-11.8.2/atkpython/bin/atkpython: line 3:  9885 Killed                  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 $*
/opt/QuantumWise/atk-11.8.2/atkpython/bin/atkpython: line 3:  9895 Aborted                 PSEUDOPOTENTIALS_PATH=$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 with it?

     Regards

32
General Questions and Answers / Question on projected Bandstructure
« on: October 29, 2012, 14:49 »
Dear QuantumWise staff:

    I know in the new vesion ATK 2012.8, the Bandstructure can be projected on atoms and angular momenta. Could you give me some scripts to make it come true in the old version 2012.2 or 2011.8?

Regards

33
General Questions and Answers / question on script error
« on: October 27, 2012, 10:15 »
Dear QuantumWise staff:

    i use my script in atk 11.8, it did well.  nowaday, we update it to 12.2, when i submit the same script it shows as follow:
******************************************************************
Traceback (most recent call last):
  File "<string>", line 1, in <module>
  File "./zipdir/NL/__init__.py", line 4, in <module>
  File "./zipdir/NLEngine.py", line 35, in <module>
  File "./zipdir/NLEngine.py", line 17, in swig_import_helper
ImportError: libGLU.so.1: cannot open shared object file: No such file or directory
Traceback (most recent call last):
  File "opt00.py", line 10, in <module>
    vector_a = [10.0, 0.0, 0.0]*Angstrom
NameError: name 'Angstrom' is not defined
*******************************************************************
what's wrong with it ???

Regards

34
General Questions and Answers / Wrong in calculating LDOS
« on: October 26, 2012, 07:42 »
Dear QuantumWise staff:
  i calculate LDOS from -2eV to 2eV, step is 0.1eV, something wrong with it?
****************************************

                            |--------------------------------------------------|
Calculating LDOS           : ==================================================

                            |--------------------------------------------------|
Calculating LDOS           : ==================================================

                            |--------------------------------------------------|
Calculating LDOS           : ==================================================

                            |--------------------------------------------------|
Calculating LDOS           : ==================================================

                            |--------------------------------------------------|
Calculating LDOS           : ==================================================

                            |--------------------------------------------------|
Calculating LDOS           : ==================================================

                            |--------------------------------------------------|
Calculating LDOS           : ==================================================

                            |--------------------------------------------------|
Calculating LDOS           : ==================================================

                            |--------------------------------------------------|
Calculating LDOS           : ==================================================

                            |--------------------------------------------------|
Calculating LDOS           : ==================================================
Traceback (most recent call last):
  File "c:\docume~1\utada\locals~1\temp\5692917575785543.py", line 541, in <module>
    nlsave('D:/DATA/7armchair00-LDOS.nc', local_device_density_of_states)
  File ".\zipdir\NL\IO\NLSaveUtilities.py", line 175, in nlsave
  File ".\zipdir\NL\Analysis\LocalDeviceDensityOfStates.py", line 217, in _nlsave
  File ".\zipdir\NL\IO\IOUtilityFunctions.py", line 398, in write3DArray
  File ".\zipdir\NL\IO\NetCDFFile.py", line 188, in createVariable
MemoryError
*************************************************************************

Regards

35
General Questions and Answers / how to plot position-dependent density of states
« on: October 25, 2012, 14:44 »
Dear QuantumWise staff:

i've read a paper PRL 95,206805, there is a beautiful pic of position-dependent density of states shown in fig. Can atk do it? how to do? need some script?

Regards

36
General Questions and Answers / Question on current in different electrode
« on: October 24, 2012, 13:51 »
Dear QuantumWise staff:

  i've read some paper about the effect of different electrode on the transport.  For example: someone use Al for left electrode, and Au for right electrode.

for the different metal, their electrochemical potential is different, so, at the 0V, there may exists current. is that right? in atk, under 0V, there is no current, why ???

Regards
 

37
General Questions and Answers / Question on PDOS
« on: October 23, 2012, 15:52 »
Dear QuantumWise staff:
 
   Can atk show the contribution of Px,Py or Pz of a certain atom in the DOS pic   

ie: fig. 1

38
Installation and License Questions / License Error
« on: October 22, 2012, 09:12 »
Dear QuantumWise staff:
***************************************
Warning: no access to tty (Bad file descriptor).
Thus no job control in this shell.
License Error: (Internal: 348 Feature: ATKPython)

(Err: 15) Unable to connect to license server

For further assistance consult the manual or contact QuantumWise.
********************************************
what's wrong with it?

39
General Questions and Answers / Different between Blochstate and Eigenstate
« on: October 21, 2012, 04:34 »
Dear QuantumWise staff:

 i calculate the Blochstate and Eigenstate of Bulk, they are different. i guess the Eigenstate of the Bulk is calculated no interactions across the unit cell boundaries, it means that  eigenstate of Bulk is same to the molecule without boundaries. is that right?

another problem:
   My system is graphene, I have calculated the band structure with the route (G, Z), i want to calculate the bloch state at the Z point with certain kx,ky,kz. How i can choose the Z point using the blochstate calculator within VNL?
is that Z=(0,0,0.5)

Regards

40
General Questions and Answers / Question on eigenstate
« on: October 19, 2012, 14:26 »
Dear QuantumWise staff:

i've calculate the eigenstate of the Device, it means MPSH, and plot it in Isosurface, show in pic1

but the Device structure has not been shown in the pic1, what should i do to plot the Device structure like pic2

Regards

41
General Questions and Answers / Question on bandstructure and DOS
« on: October 17, 2012, 09:13 »
Dear QuantumWise:

    i've calculated a bulk system, the bandstructure and according Dos are in the attachement, in the band pic, the gap is in the Z,and bandgap is 1.0eV,but for DOS pic, during -0.5~0.5eV, there are still some DOS, why?

my system is one-dimensional, and the k-point is 1*1*9, all the script are made by VNL

best

42
General Questions and Answers / Question about self-energy for scf and TE
« on: October 7, 2012, 05:13 »
Dear QuantumWise:
    i've got some problem about my system, there are some negetive Transmissionspectrum(TS) near Ef. i've found some way to deal with the problem in the forum. So, i change self-energy calculator to Direct for TS. but for SCF, i continue to use krylov for real, i got TS (named A). finally, the TS is unchanged, why?

If i use Direct for SCF and TS, and got TS(named B), is there some different between A and B?

43
General Questions and Answers / Questions on Local density of states(LDOS)
« on: October 1, 2012, 03:50 »
Dear QW team:
    i read a paper PRL 99, 146802 (2007) some days before, i've a question on Fig.5(e). They have obtained the LDOS in the energy window [0.5 eV, 0.5 eV], but as far as i know, in atk, we can only plot LDOS in a centain energy (for example:Ef). I want to know how to plot LDOS in a energy window.

thanks
kay

44
General Questions and Answers / Graphene convergence
« on: June 27, 2011, 14:35 »
Dear everyone:
     I've got a problem about Graphene convergence, this is my py script.
     In the Electrodes Calculation and Equivalent Bulk Calculation (Initial Density for TwoProbe,
     it converge well, but in two-probe calculation, it doesn't work well
     this is the calculation process:
      sc  1 : q =  482.55087 e  dRho =  5.4297E-01
      sc  2 : q =  465.94638 e  dRho =  8.9014E+02
      sc  3 : q =  488.77028 e  dRho =  8.9009E+02
      sc  4 : q =  491.19750 e  dRho =  6.2499E-01
      sc  5 : q =  497.45857 e  dRho =  2.9714E+00
      sc  6 : q =  495.12513 e  dRho =  1.2585E+00
      sc  7 : q =  493.84228 e  dRho =  5.4206E+02
      sc  8 : q =  491.72195 e  dRho =  3.3873E+02
      sc  9 : q =  494.09409 e  dRho =  6.1353E+02
      ......
      what' wrong with the system?




45
General Questions and Answers / help me transmission spectrum
« on: March 16, 2011, 15:21 »
look at this Fig,  the transmission coefficient is larger than 2 in the transmission spectrum   is it right?

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