list index out of range

[Arinala]

Dear all,

I am trying to calculate the effective mass using emc-1.50. It has an error :

Redirecting output to emcpy.out_1501496643 Traceback (most recent call last): File "./emc.py", line 426, in energies = parse_EIGENVAL_VASP(output_fh, band, len(st)) File "./emc.py", line 290, in parse_EIGENVAL_VASP energies.append(float(line.split()[1])*ev2h) IndexError: list index out of range

Can someone help me to fix this issue please!

Thank you very much.

[afonari]

Can you attach EIGENVAL file?

[Arinala]

Dear Prof Fonari,

Thank you for your reply. Please find attached my input file and EIGENVAL obtained with VASP Medea.

Thank you very much.

Regards

Arinala

2017-07-31 15:52 GMT+02:00 Alexandr Fonari notifications@github.com:

Can you attach EIGENVAL file?

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[afonari]

I don't see the file... and I'm not a professor =)

[Arinala]

Oh, I am sorry for this. I have reattached them. EIGENVAL.txt input.txt

[afonari]

Your EIGENVAL contains only 4 k-points: 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2500000E+00 0.0000000E+00 0.0000000E+00 0.5000000E+00 0.0000000E+00 0.0000000E+00 0.2500000E+00 0.2500000E+00 0.0000000E+00

These seems to be form an SCF calculation. You will need to run an NSCF calculations, with KPOINT file prepared by emc.py: https://github.com/afonari/emc#usage point 2: Generate k-point grid (in KPOINT file).

[Arinala]

Thank you very much for your assistance. The error is no longer exist. But I have another question. The values of the effective mass change with the value of the step size in the input_file. Can you please tell me how to choose the step size?

[Priyankagarg1991]

Dear all, I am using this emc codes for my system, and I got following type of error: masses, vecs_cart, vecs_frac, vecs_n = get_eff_masses(m, basis) File "/home/pathak/priyanka/emc.py/emc.py", line 437, in get_eff_masses em = [ 1.0/eigval[i] for i in range(len(eigval)) ] ZeroDivisionError: float division by zero

What does it mean??? can anybody fix it??

[afonari]

eigval[i] is zero. Can you attach EIGENVAL file? and input command.

[Priyankagarg1991]

Ya sure!!

[Priyankagarg1991]

INPUT COMMAND.txt

EIGENVAL.txt

[afonari]

Can you also attach the INPCAR?

[Priyankagarg1991]

Dear sir,

The INPCAR file is as follows:

0.000 0.000 0.500 0.01 162 V 23.9207480479305055 -0.0000334263855088 -0.0001340573427983 -0.0000310523845595 23.8976212655321554 0.0002153020378481 -0.0000383115481485 0.0000628395429983 6.8003690293269710

On Wed, Apr 11, 2018 at 3:11 AM, Alexandr Fonari notifications@github.com wrote:

Can you also attach the INPCAR?

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[Priyankagarg1991]

0.000 0.000 0.000 0.01 162 V 23.9207480479305055 -0.0000334263855088 -0.0001340573427983 -0.0000310523845595 23.8976212655321554 0.0002153020378481 -0.0000383115481485 0.0000628395429983 6.8003690293269710

On Wed, Apr 11, 2018 at 10:03 AM, priyanka garg priyankagarg909@gmail.com wrote:

Dear sir,

The INPCAR file is as follows:

0.000 0.000 0.500 0.01 162 V 23.9207480479305055 -0.0000334263855088 -0.0001340573427983 -0.0000310523845595 23.8976212655321554 0.0002153020378481 -0.0000383115481485 0.0000628395429983 6.8003690293269710

On Wed, Apr 11, 2018 at 3:11 AM, Alexandr Fonari <notifications@github.com

wrote:

Can you also attach the INPCAR?

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[Priyankagarg1991]

Dear Fonari , I some how feel that the step size is responsible for the KPOINTS generation. Now, how can we fix the step size??

[afonari]

Step size is the second line in the INPCAR, in your case is 0.01.

The error appears because one of the eigenvalues is zero, try to increase the step size.

[Priyankagarg1991]

Many thanks for your reply. I will try with high step size.

On Thu, Apr 12, 2018 at 4:16 PM, Alexandr Fonari notifications@github.com wrote:

Step size is the second line in the INPCAR, in your case is 0.01.

The error appears because one of the eigenvalues is zero, try to increase the step size.

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[Priyankagarg1991]

Can you please suggest me that how to choose the step size according to dimension means for 1D, 2D and 3D ? If the system is same but the dimension is changed so should we use same step size for all the case?

On Thu, Apr 12, 2018 at 4:18 PM, priyanka garg priyankagarg909@gmail.com wrote:

Many thanks for your reply. I will try with high step size.

On Thu, Apr 12, 2018 at 4:16 PM, Alexandr Fonari <notifications@github.com

wrote:

Step size is the second line in the INPCAR, in your case is 0.01.

The error appears because one of the eigenvalues is zero, try to increase the step size.

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[afonari]

I would suggest making it work with at least one step first.

[Priyankagarg1991]

OK fine but I have increased the step size from 0.01 to 0.05 then it works but the values are not matching with the previous values.

On Thu, Apr 12, 2018 at 6:10 PM, Alexandr Fonari notifications@github.com wrote:

I would suggest making it work with at least one step first.

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[afonari]

This is expected.

[Priyankagarg1991]

So what should I do??

On Thu, Apr 12, 2018 at 6:16 PM, Alexandr Fonari notifications@github.com wrote:

This is expected.

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[afonari]

Sorry, I don't know.

[Priyankagarg1991]

Ok thanks!!

On Thu, Apr 12, 2018 at 6:44 PM, Alexandr Fonari notifications@github.com wrote:

Sorry, I don't know.

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[Priyankagarg1991]

What step size generally you prefer?

On Thu, Apr 12, 2018 at 6:45 PM, priyanka garg priyankagarg909@gmail.com wrote:

Ok thanks!!

On Thu, Apr 12, 2018 at 6:44 PM, Alexandr Fonari <notifications@github.com

wrote:

Sorry, I don't know.

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