phonon calculation from yambo qpoints
Posted: 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
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