Messages

16

General Questions and Answers / Re: How can I get the same spin bandstructure use ATK 11.8?

« on: November 25, 2013, 03:08 »

The structures are not the same. The width of the ribbons are different.

Can you help me?

17

General Questions and Answers / Re: How can I get the same spin bandstructure use ATK 11.8?

« on: November 20, 2013, 08:43 »

I try to increase the k_point_sampling, but  I aslo can't get the same spin bandstructure
Could you give me some good advice?

18

General Questions and Answers / Re: How can I get the same spin bandstructure use ATK 11.8?

« on: November 18, 2013, 09:51 »

I use the same structure and the width of the ribbons are same, but I also didn't get the same bandstructure

The append files  are the bandstructure I get and the script I use

19

General Questions and Answers / Re: How can I get the same spin bandstructure use ATK 11.8?

« on: November 14, 2013, 02:34 »

Thanks your reply, I will test it.

20

General Questions and Answers / Re: How can I get the same spin bandstructure use ATK 11.8?

« on: November 13, 2013, 17:34 »

Thanks your reply
The reference calculation is made with Domol3
The reference calculation is prepared to be in antiferromagnetic(AFM) phase, I also ues this phase,but...

21

General Questions and Answers / How can I get the same spin bandstructure use ATK 11.8?

« on: November 13, 2013, 03:11 »

I have been use ATK 11.8 compute the spin bandstructure of N doped  ZGNR, but I can't get the same results as the append spin bandstructure wiht same geometry.
How can I get the same spin bandstructure use ATK 11.8?

By the way,I have been use GGA method ,the gap become larger than LDA method, what can  I do?

22

General Questions and Answers / Re: ATK unexpectedly terminates

« on: June 16, 2011, 04:42 »

I think it is out of memory which you can adjust the parameters to test it is or not.

23

General Questions and Answers / Re: self-consistent

« on: April 26, 2011, 16:52 »

For homogeneous systems, the entire system L+C+R should be periodic,so you can use EquivalentBulkinitial density;for heterogeneous systems,using EquivalentBulkis typically not a good idea.

24

General Questions and Answers / Re: two questiones about the checkpoint file name in ATK 2008.10

« on: April 26, 2011, 16:44 »

I look forward to that. Good luck with finishing the PhD, hope you don't have to stress too much about it.

We have great plans for VNL 11.8 - you will be amazed. I just saw a demo today of the new Builder, it is ultracool!

Very good ,  and I am really looking forward to the ultracool version VNL 11.8!
Happy everyone and good luck.

25

General Questions and Answers / Re: two questiones about the checkpoint file name in ATK 2008.10

« on: April 26, 2011, 16:23 »

Thanks a lot , you are smart, that's the question what you say.

However, I'm a little bit confused... You are mixing checkpoint files and "restore" statements bit...

In the script which does the self-consistent calculation, you had a checkpoint file statement. This is not needed anymore, for the analysis. So, in the long script (22.py) remove this line (it's not critical, but not needed).

In the short script (11.py), you don't need it either, but also you are not using "restoreSelf..."?

So, the "checkpointfile" statements are only used when SAVING the file, in the scf loop. The "restore" statements are used to READ them, in the post-scf analysis.

I understand what you mean, the short script (11.py)only a test that I think it can help me understand how to use the "checkpointfile"?
and I also try to delete the "checkpointfile" statements (ATK.setCheckpointFilename('nonsy-tmr--para-dn-%.2f.nc' % voltage)
),the long script (22.py) works also good ,thanks a lot.

I think this  can be helpful for us to think how can we systematically analyse  a series results.

btw: now I am busy, after I finish the doctor degree,I will often come here, and help to answer the questiones and improve the software.

Thanks

26

General Questions and Answers / Re: two questiones about the checkpoint file name in ATK 2008.10

« on: April 26, 2011, 15:56 »

Thanks ,I have test it ,but the error indicate that NLValueError: Invalid NetcDFFile.

I have test the fist script, it is right, but the second script (I delete the structure content of the script) I write as you said is wrong? why?

please help me

27

General Questions and Answers / Re: two questiones about the checkpoint file name in ATK 2008.10

« on: April 26, 2011, 15:27 »

oh, I am sorry , I have use the modified ivcurve script and compute the I-V curve of a junction. As a result, I have a series of nc files as shown in fig 1,then I want to restore the nc files to  calculate the physical properties, so I write a crappy script as before

so I want to know how can I write the script snippet to restore series nc files to compute the same physical properties in one script?
from ATK.TwoProbe import *
from ATK.MPI import processIsMaster
import ATK
import numpy
for voltage in numpy.arange(0.0, 1.181, 0.02):
  # Store each calculation in a separate NetCDF file
  ATK.setCheckpointFilename('nonsy-tmr--para-dn-%.2f.nc' % voltage)
  scf = restoreSelfConsistentCalculation(checkpointFilename)  ......
And I don't know what is the correct string that can be substitute for checkpointFilename in the bracket ?

please help me, thanks

28

General Questions and Answers / Re: two questiones about the checkpoint file name in ATK 2008.10

« on: April 26, 2011, 13:07 »

 
Hi, everyone, I want to process a series of nc files,so I write a crappy script as follow:
from ATK.TwoProbe import *
from ATK.MPI import processIsMaster
import ATK
import numpy
for voltage in numpy.arange(0.0, 1.181, 0.02):
  # Store each calculation in a separate NetCDF file
  ATK.setCheckpointFilename('nonsy-tmr--para-dn-%.2f.nc' % voltage)
  scf = restoreSelfConsistentCalculation(checkpointFilename)
  ......


And I don't know what is the correct string that can be substitute for checkpointFilename?

please help me, thanks

29

General Questions and Answers / Re: two questiones about the checkpoint file name in ATK 2008.10

« on: April 26, 2011, 09:05 »

 

Thanks a lot

30

General Questions and Answers / two questiones about the checkpoint file name in ATK 2008.10

« on: April 22, 2011, 05:44 »

  Hi,every one ,I have two questiones about the checkpoint file name in ATK 2008.10

Frist:
In the script:
import ATK
import numpy
for voltage in numpy.arange(0.0, 1.01, 0.1):
  # Store each calculation in a separate NetCDF file
 
  ATK.setCheckpointFilename('nonsy-tmr--anti-dn-%.2f.nc' % voltage)
  scf = restoreSelfConsistentCalculation(m)   .......
what is the correct string that can be substitute for  m ?  CheckpointFilename? checkpointFilename ?checkpoint_filename?seems are all incorrect?why?
Second:
  After the sentence"ATK.setCheckpointFilename('nonsy-tmr--anti-dn-%.2f.nc' % voltage)",why I can't use"print checkpointFilename()"  in which the error pointed out that he "checkpointFilename" was not defined?

Thanks a lot