Messages

1

General Questions and Answers / An old question-Pulay mixing inversion failed. Using only last step

« on: September 16, 2010, 10:45 »

Hi everyone, I have set up a two probe system. When I make scf calculation, the calculation would finish and give the message:Pulay mixing inversion failed. Using only last step.

I have check my system, and I can make sure that the structure is all right. I also improve the accuracy of the energy contour integral parameters, but the results is the same.

Thank for any replies.

2

General Questions and Answers / Re: Why scf calculation for a two probe system only converge for the SZ basis set?

« on: January 25, 2010, 03:19 »

First problem is related to your cluster. Might be temporary, might be out of memory.

Second script (different one???) contains a typo or other mistake, and you need to submit it so we can see what the problem is.

Yes, It should be problem with the cluster. When it was calculated by serial not by parallel, it worked well. No error occured.

I'm truly grateful for you and other people's help. Thank you very much!

3

General Questions and Answers / Re: Why scf calculation for a two probe system only converge for the SZ basis se

« on: January 22, 2010, 02:39 »

According to "scf.out", SCF calculation seems to be converged with more dozens of iterations.
But unfortunately converged density matrix will be unphysical because of electron reduction in the whole system.
The system has 275 electrons as neutral, on the other hand, SCF calculation goes toward the state that loses 32 electrons.

It's probably due to "electrode_constraint".
If you use "ElectrodeConstraints.Off", I recommend that you use "ElectrodeConstraints.RealSpaceDensity" instead of it.

Thank you for your advice!

Though scf calculation is still unconverged, the calculation results seem better than before. So I doubt there is some problem with my system.

hehe, I have done my work again, from structure relaxation. After adopting your advice, the scf is converged on the SZP basis set. But when I change the exchange_correlation_type from LDA to GGA, Error happens.

# ----------------------------------------------------------------
# Electrodes Calculation
# ----------------------------------------------------------------
# sc  0 : Fermi Energy =    0.00000 Ry
# sc  1 : Fermi Energy =   -0.27930 Ry  dRho =  9.5071E-01
# sc  2 : Fermi Energy =   -0.28228 Ry  dRho =  9.9687E-03
# sc  3 : Fermi Energy =   -0.29443 Ry  Etot = -194.74281 Ry  dRho =  3.4378E-02
# sc  4 : Fermi Energy =   -0.29895 Ry  Etot = -194.74312 Ry  dRho =  9.7081E-03  dEtot = -3.1220E-04 Ry
# sc  5 : Fermi Energy =   -0.29900 Ry  Etot = -194.74317 Ry  dRho =  4.7630E-03  dEtot = -4.7948E-05 Ry
# sc  6 : Fermi Energy =   -0.29958 Ry  Etot = -194.74317 Ry  dRho =  1.7574E-03  dEtot = -4.8249E-06 Ry
# ----------------------------------------------------------------
# Equivalent Bulk Calculation (Initial Density for TwoProbe)
# ----------------------------------------------------------------
rank 5 in job 1  cu069-ib_34585   caused collective abort of all ranks
  exit status of rank 5: return code 137

Meanwhile, the error output :
/vnl-2008.10.0/atk/bin/atk: line 3: 12068 Killed                  LD_LIBRARY_PATH=$EXEC_DIR/../lib $EXEC_DIR/atk_exec $*

~What's wrong?

when I execute the atk command, the python file can't be executed.

the error output:
Traceback (most recent call last):
  File "scf.py", line 53, in ?
    runtime_parameters = runtime_params
KeyError: 'Electrode'

Why?

4

General Questions and Answers / Re: Why scf calculation for a two probe system only converge for the SZ basis set?

« on: January 21, 2010, 01:25 »

I think you'd better send your error message or the log file to here,which may  be easy see where is the problem.

By the way ,I think your system or the parameters that you choose in your scf may be so big which make the scf out of memory in your computer.

  Thank you for your advice!

The attach is the output file of scf and error message.

5

General Questions and Answers / Re: Why scf calculation for a two probe system only converge for the SZ basis set?

« on: January 20, 2010, 01:53 »

Thank for your timely reply. 

However, I'm still in doubt.

Firstly, whether the second part in scf calculation (Equivalent Bulk Calculation (Initial Density for TwoProbe)) is the normal bulk calculation? This part is converged well. But the third part ( Twoprobe calculation) can't be converged.

Secondly, I have made another calculation, in which some parameters for accuracy are increased, mesh_cutoff = 250, and K points (10,10,100). Unfortunately, the third part still is not converged.

Can you give me some more suggestion?

Thank you very much! 

6

General Questions and Answers / Why scf calculation for a two probe system only converge for the SZ basis set?

« on: January 19, 2010, 01:52 »

Hi, I have set up a two probe system consisting of aluminum electrode and Li2Pc molecule, and the Li2Pc molecule has been optimized strictly. But the system can't converge except for the SZ basis set?

What 's the problem ?

Thank for your attention.