Messages

1

General Questions and Answers / Re: Convergence problem of Heusler alloy

« on: August 25, 2010, 04:46 »

Thanks for the reply!

This system still can not converge after 200 cycles and output file is included.

Now, I just want to converge this system and is there anyone can give me any advice?

2

General Questions and Answers / Convergence problem of Heusler alloy

« on: August 12, 2010, 14:18 »

Dear colleagues

Is there anyone has done the spin-polarized transport calculation of Heusler alloy successfully?  I have tuned any parameter I know to converge this system, but always failed.  The INPUT file and OUTPUT file of parallel calculation are included.  Hope someone can help me.

Thanks for your help

3

General Questions and Answers / Re: Error about runtime_parameters

« on: April 2, 2009, 12:25 »

the error occur after many iterations

4

General Questions and Answers / Re: Error about runtime_parameters

« on: April 2, 2009, 07:32 »

The same error  come again when I use unconstrained method(the RealSpaceDensity method works well)after  I change the geometry according to what Anders Blom said. 


# Pulay mixing inversion failed. Using only last step.
# Pulay mixing inversion failed. Using only last step.
Traceback (most recent call last):
  File "Au_Z7_Au_1.py", line 503, in ?
    runtime_parameters = runtime_parameters
ATKError: inverse(DZMatrix const &) : Could not LU factorize!



Should I tune the Pulay mixing parameter to fix the error?

5

General Questions and Answers / Re: Error about runtime_parameters

« on: March 31, 2009, 13:36 »

Thanks, but  the old geometry work well when I use  ElectrodeConstraints.RealSpaceDensity,  the following error come out when I re-calculate the system  using ElectrodeConstraints.Off  from the *.nc file generated by ElectrodeConstraints.RealSpaceDensity.

# Pulay mixing inversion failed. Using only last step.
# Pulay mixing inversion failed. Using only last step.
Traceback (most recent call last):
  File "Au_Z7_Au_1.py", line 502, in ?
    runtime_parameters = runtime_parameters
ATKError: inverse(DZMatrix const &) : Could not LU factorize!

6

General Questions and Answers / Re: Error about runtime_parameters

« on: March 30, 2009, 11:28 »

Hi, Guru

the py file is enclosed.  Thanks for your check.

Yunhao

7

General Questions and Answers / Re: Error about runtime_parameters

« on: March 30, 2009, 10:53 »

Dear All

I meet another runtime error which I never see before:

Traceback (most recent call last):
  File "Au_Z7_Au.py", line 496, in ?
    runtime_parameters = runtime_parameters
ATKError: inverse(DZMatrix const &) : Could not LU factorize!

My system is a little big, about 300 atoms,  and I am not sure what this error come from?

Thanks

8

General Questions and Answers / Re: Error about runtime_parameters

« on: March 21, 2009, 16:05 »

Dear All,

Does the following runtime error mean the memory is not enough ? 

Traceback (most recent call last):
  File "CNT55_Ni21_1.0.py", line 501, in ?
    runtime_parameters = runtime_parameters
ATKError: St9bad_alloc


It seems that there are so many different runtime error.

Thanks

9

General Questions and Answers / Re: Error about runtime_parameters

« on: March 20, 2009, 19:05 »

Thanks,  it seems that the basis set is different from previous calculation.

10

General Questions and Answers / Re: Error about runtime_parameters

« on: March 20, 2009, 16:33 »

Dear All

I meet another runtime error as follows when I apply bias to the system:

Traceback (most recent call last):
  File "CNT55_Ni1_1.0.py", line 488, in ?
    runtime_parameters = runtime_parameters
NLValueError: One of or more atoms has a different number of orbitals.


I am not sure what does the error come from?

Thanks for all

11

General Questions and Answers / Re: Error about runtime_parameters

« on: March 18, 2009, 06:49 »

The system is converged when I use the density matrix mixing instead of Hamiltonian mixing but I am not sure if the result will be affected by these two mixing scheme?

12

General Questions and Answers / Re: Error about runtime_parameters

« on: March 17, 2009, 13:41 »

If I just calculate the Transimission at zero bias voltage,  electrodeConstraints.RealSpaceDensity can be used to obtain correct results?  Another way, the electrodeConstraints.DensityMatrix.  is suitable for both  zero-bias and volt-drop calculation?


Thanks all

13

General Questions and Answers / Re: Error about runtime_parameters

« on: March 17, 2009, 09:55 »

I have the same feeling as you.  Thanks for your detailed advice.  I will try it.

14

General Questions and Answers / Re: Error about runtime_parameters

« on: March 17, 2009, 08:38 »

What's your meaning of "two atoms are placed ontop of one another"?  I generate the py script by VNL and I am sure the structure is what I want.  In my opinion, the alignment is always correct when the script is generated by VNL. Is it right?

Thanks for all

15

General Questions and Answers / Re: Error about runtime_parameters

« on: March 17, 2009, 06:39 »

When  I run spin-polarized transmission calculation ,  the error about runtime_parameters  appear again as follows:

Traceback (most recent call last):
  File "CNT55_Fe1_1.py", line 482, in ?
    runtime_parameters = runtime_parameters
ATKError: inverse(DZMatrix const &) : Could not LU factorize!


Does this mean the memery is up ?


The input and output files are enclosed.

Thanks