phonon calculation from yambo qpoints

Run-time issues concerning Yambo that are not covered in the above forums.

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SAM
Posts: 18
Joined: Tue Jan 30, 2024 3:36 pm

phonon calculation from yambo qpoints

Post by SAM » Sat Apr 06, 2024 11:53 am

dear yambo user,
please I have a concern. In order to do luminescence calculations I am doing phonon calculations which crashes every time. here are the calculation steps that I did:
1- scf calculation
2- nscf calculation
3- reading the qpoints in the SAVE of the calculation
4- phonon calculation (with the qpoints obtained from yambo)
unfortunately this calculation crashes every time.

Here is the error obtained: task # 0
from initialize_grid_variables : error # 1
problems reading u

my input file for phonon calculation :
&inputph
verbosity = 'high'
tr2_ph = 1e-12
prefix = 'hBN'
fildvscf = 'hBN-dvscf'
fildyn = 'hBN.dyn'
electron_phonon = 'dvscf',
epsil = .false.
trans = .false.
ldisp = .false.
qplot = .true.
/
14
0.000000000 0.000000000 0.000000000 1
0.000000000 0.000000000 0.193648323 1
0.000000000 -0.192450061 0.000000000 1
0.000000000 -0.192450061 0.193648323 1
0.000000000 -0.384900123 0.000000000 1
0.000000000 -0.384900123 0.193648323 1
0.000000000 0.577350199 0.000000000 1
0.000000000 0.577350199 0.193648323 1
-0.166666672 -0.288675100 0.000000000 1
-0.166666672 -0.288675100 0.193648323 1
-0.166666672 -0.481125146 0.000000000 1
-0.166666672 -0.481125146 0.193648323 1
-0.333333343 -0.577350199 0.000000000 1
-0.333333343 -0.577350199 0.193648323 1

please help me

SAM
PhD student at University of Lome/Togo

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