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Offline HIMANI

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File error
« on: March 30, 2015, 06:49 »
I have this file fully executed and it is being shown done in the job manager but it is not being shown on the lab floor. I have attached the input file as well as the log file. Please tell what is the problem, why it is not being shown on the lab floor? 
« Last Edit: March 30, 2015, 14:12 by HIMANI »
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Offline HIMANI

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Re: File error
« Reply #1 on: March 30, 2015, 06:59 »
I have tried to attach the log file as well as the output file but it is not being attached. please help me with this problem as it took whole 9 days for the simulation to run but now i m not able to see the results.
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Offline Umberto Martinez

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Re: File error
« Reply #2 on: March 30, 2015, 11:54 »
Your input script looks fine.
How big is your nc file? this is the file that should be loaded by the LabFloor (not the log file)
about the log file, maybe you can just attach the last few hundreds line to a new file.
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Offline HIMANI

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Re: File error
« Reply #3 on: March 30, 2015, 12:13 »
My nc file that is the output file is of 4,344,799 KB.
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Offline Umberto Martinez

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Re: File error
« Reply #4 on: March 31, 2015, 07:44 »
That is pretty big indeed.
Can you please,
- copy the last few hundreds lines of the log file to a new one and attach it here?
- provide information about your VNL/ATK version? from the main VNL  window, Help->About VNL
- provide more info about the error you get, if any? do you check the nc file and  nothing appears on the labfloor?
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Offline zh

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Re: File error
« Reply #5 on: April 1, 2015, 09:35 »
Quote from: HIMANI on March 30, 2015, 06:59
I have tried to attach the log file as well as the output file but it is not being attached. please help me with this problem as it took whole 9 days for the simulation to run but now i m not able to see the results.

The nc file can't be loaded in VNL because the computer used to run VNL doesn't have sufficient memory.  That is to say, The nc file is OK, except its size is too large. Indeed, it contains too much unuseful data.

In the script file, you specified  "All" to the "bands_above_fermi_level" parameter in Bandstructure(). In additional, the "points_per_segment" parameter is set as 200. Both values of these two parameters are specified unreasonably and they caused a huge size of the saved nc file.  This also caused a problem that the calculation took 9 days. Strongly suggest that 1)  the value of  the "bands_above_fermi_level" parameter in Bandstructure() is set to be less than 50 or even 20; 2) the "points_per_segment" parameter in Bandstructure() could be set to around 20 because the size of the supercell used in your calculation is large.

The calculated band structure and density of states can be accessed by calling nlread():
bandstructure = nlread('MGGA AMOR-AL2O3.nc',Bandstructure)[0]
dos= nlread('MGGA AMOR-AL2O3.nc',DensityOfStates)[0]
http://www.quantumwise.com/documents/manuals/ATK-13.8/ReferenceManual/ref.bandstructure.html
http://www.quantumwise.com/documents/manuals/ATK-13.8/ReferenceManual/ref.densityofstates.html
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