Running problem

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Moderator: marcobn

Running problem

Postby rafael2k » Wed Dec 20, 2017 4:02 pm

Dear PAOFLOW forum,

I have installed the PAOFLOW package, but when I am going to run the examples, I found:

[ragonzal@login01 example02]$ python ../../src/main.py

#############################################################################################
# #
# PAOFLOW #
# #
# Utility to construct and operate on Hamiltonians from #
# the Projections of DFT wfc on Atomic Orbital bases (PAO) #
# #
# © 2016,2017 ERMES group (http://ermes.unt.edu) #
#############################################################################################

serial execution
estimated maximum array size: 0.34 GBytes

reading in 2.705 sec
building Hks in 0.681 sec
k -> R in 0.137 sec
Rank 0: Exception in Do Double Grid
Traceback (most recent call last):
File "/gpfs/fs1/home/ragonzal/sw/PAOFLOW/src/PAOFLOW.py", line 693, in paoflow
Hksp,nk1,nk2,nk3 = do_double_grid(nfft1,nfft2,nfft3,HRs,nthread,npool)
File "/gpfs/fs1/home/ragonzal/sw/PAOFLOW/src/defs/do_double_grid.py", line 79, in do_double_grid
aux = zero_pad(H_aux[i,j,:,:,:,ispin],nk1,nk2,nk3,nfft1,nfft2,nfft3)
NameError: global name 'H_aux' is not defined
application called MPI_Abort(MPI_COMM_WORLD, 0) - process

I'm using qe-6.1. I will appreciate your help.

Best regards,
Dr. Rafael Gonzalez Hernandez
Universida del Norte
rafael2k
 
Posts: 1
Joined: Wed Dec 20, 2017 3:56 pm

Re: Running problem

Postby marcobn » Tue Jan 09, 2018 4:17 pm

Hi Rafael,
can you send your input files for both QE and PAOFLOW.
marco

Marco Buongiorno Nardelli, PhD
University Distinguished Research Professor
University of North Texas Physics and Chemistry
CEMI, Center for Experimental Music and Intermedia
iARTA, Initiative for Advanced Research in Technology and the Arts
ArtSciLab, ATEC @ the University of Texas at Dallas

http://ermes.unt.edu
http://www.materialssoundmusic.com
marcobn
 
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Re: Running problem

Postby hhwang15 » Thu Apr 05, 2018 12:00 pm

Dear Dr. Rafael Gonzalez Hernandez,

Line 79 of 'src/defs/do_double_grid.py' is supposed to add zero padding on real space Hamiltonian when you're not using scipy.fftpack. So 'H_aux' should be 'HR_aux' instead. We would fix this problem in the following release. Thanks for your feedback.

However, we strongly advise you to use scipy.fftpack instead of pyfftw at this moment to have more reliable results.

Regards,
Haihang Wang
Department of Physics
University of North Texas
hhwang15
 
Posts: 1
Joined: Thu Nov 09, 2017 12:05 pm


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