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Messages - kaypu

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76
General Questions and Answers / how to use preconditioner Kerker for convergence?
« on: November 12, 2012, 01:33 »
Dear QuantumWise staff

my two-probe system is quasi-one-dimensional armchair-nanoribbon, and it is hard to converge for 0.4V,  the parameter: T=1000k, meshcutoff=75.0*Hartree, k-point=1*1*100, damping factor=0.01 history step=10
*************************************************
........
307 E = -365.631 dE =  1.123687e-03 dH =  6.392827e-03
308 E = -365.632 dE =  6.391485e-04 dH =  2.665628e-03
309 E = -365.632 dE =  5.746915e-06 dH =  2.754449e-03
310 E = -365.632 dE =  1.763446e-04 dH =  2.789024e-03
311 E = -365.632 dE =  2.103748e-04 dH =  1.979505e-03
312 E = -365.632 dE =  5.505047e-05 dH =  2.247296e-03
*************************************************
dE meets the needs of condition of convergence but dH, i don't know whether the parameter of preconditioner Kerker can help me. if this could be, can you tell me how to set the parameter of preconditioner Kerker.

77
General Questions and Answers / Re: Another question about calculation error
« on: November 10, 2012, 02:18 »
thank you zh

78
General Questions and Answers / Another question about calculation error
« on: November 9, 2012, 01:26 »
Dear QuantumWise staff:

i got another problem when i calculation the two-probe system under 0.1V:
***************************************************************************
/opt/QuantumWise/atk-11.8.2/atkpython/bin/atkpython: line 3:  8058 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 $*
******************************************************************************

what's wrong?  something wrong with PSEUDOPOTENTIALS PATH?

79
General Questions and Answers / Re: Help: calculation error
« on: November 8, 2012, 07:18 »
Thank you  zh

80
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

81
General Questions and Answers / Re: Question on projected Bandstructure
« on: October 30, 2012, 01:49 »
thank you

82
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

83
General Questions and Answers / Re: question on script error
« on: October 27, 2012, 13:43 »
thank you professor Anders

84
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

85
General Questions and Answers / Re: Wrong in calculating LDOS
« on: October 26, 2012, 15:50 »
thank you  professor Anders

86
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

87
General Questions and Answers / Re: how to plot position-dependent density of states
« on: October 26, 2012, 01:39 »
thank you very much  professor kstokbro

88
General Questions and Answers / Re: how to plot position-dependent density of states
« on: October 25, 2012, 15:03 »
it is to say that i must calculate a series of LDOS at different energy, and plus them? is that right?

89
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

90
General Questions and Answers / Re: Question on current in different electrode
« on: October 24, 2012, 14:34 »
thank you professor Anders

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