yambopy interpolation error
Posted: Fri Feb 07, 2020 3:05 am
Dear developers:
I am learning your yambopy tutorials following this link: http://www.yambo-code.org/wiki/index.ph ... in_Yambopy. For the bn system, I have complete GW and BSE calculation. When I plot the result, I obtain the following error messages:
############################################################
➜ scripts python plot-qp.py
valence bands:
slope: 1.1141420966303826
intercept: -0.5936418076193082
r_value: 0.9984998986273829
p_value: 1.9376543992955728e-25
std_err: 0.014016130350334357
conduction bands:
slope: 1.034427830097967
intercept: 0.6651380198898966
r_value: 0.9723476227114536
p_value: 6.08151830848826e-09
std_err: 0.07172094179826523
direct dft gap: 4.7445549964904785
direct qp gap: 6.200752019882202
scissor list (shift,c,v) [eV,adim,adim]: [1.4561970233917236, 1.034427830097967, 1.1141420966303826]
7 kpoints expanded to 36
Traceback (most recent call last):
File "plot-qp.py", line 53, in <module>
ks_bs, qp_bs = ydb.interpolate(lat,path,what='QP+KS',lpratio=20)
File "/Applications/anaconda3/lib/python3.6/site-packages/yambopy-0.1-py3.6.egg/yambopy/dbs/qpdb.py", line 230, in interpolate
from abipy.core.skw import SkwInterpolator
File "/Applications/anaconda3/lib/python3.6/site-packages/abipy/__init__.py", line 18, in <module>
from abipy.core import release
File "/Applications/anaconda3/lib/python3.6/site-packages/abipy/core/__init__.py", line 3, in <module>
from .kpoints import *
File "/Applications/anaconda3/lib/python3.6/site-packages/abipy/core/kpoints.py", line 15, in <module>
from pymatgen.core.lattice import Lattice
File "/Applications/anaconda3/lib/python3.6/site-packages/pymatgen/__init__.py", line 46, in <module>
from .core.periodic_table import Element, Specie, DummySpecie
File "/Applications/anaconda3/lib/python3.6/site-packages/pymatgen/core/__init__.py", line 12, in <module>
from .structure import Structure, IStructure, Molecule, IMolecule
File "/Applications/anaconda3/lib/python3.6/site-packages/pymatgen/core/structure.py", line 31, in <module>
from pymatgen.core.lattice import Lattice, get_points_in_spheres
File "/Applications/anaconda3/lib/python3.6/site-packages/pymatgen/core/lattice.py", line 25, in <module>
from pymatgen.util.coord import pbc_shortest_vectors
File "/Applications/anaconda3/lib/python3.6/site-packages/pymatgen/util/coord.py", line 9, in <module>
from . import coord_cython as cuc
File "__init__.pxd", line 872, in init pymatgen.util.coord_cython
ValueError: numpy.ufunc has the wrong size, try recompiling. Expected 192, got 216
############################################################
I found these errors are related to this yambopy's interpolation method:
============================================
ks_bs, qp_bs = ydb.interpolate(lat,path,what='QP+KS',lpratio=20)
============================================
How can I fix this problem? Thanks for your help.
I am learning your yambopy tutorials following this link: http://www.yambo-code.org/wiki/index.ph ... in_Yambopy. For the bn system, I have complete GW and BSE calculation. When I plot the result, I obtain the following error messages:
############################################################
➜ scripts python plot-qp.py
valence bands:
slope: 1.1141420966303826
intercept: -0.5936418076193082
r_value: 0.9984998986273829
p_value: 1.9376543992955728e-25
std_err: 0.014016130350334357
conduction bands:
slope: 1.034427830097967
intercept: 0.6651380198898966
r_value: 0.9723476227114536
p_value: 6.08151830848826e-09
std_err: 0.07172094179826523
direct dft gap: 4.7445549964904785
direct qp gap: 6.200752019882202
scissor list (shift,c,v) [eV,adim,adim]: [1.4561970233917236, 1.034427830097967, 1.1141420966303826]
7 kpoints expanded to 36
Traceback (most recent call last):
File "plot-qp.py", line 53, in <module>
ks_bs, qp_bs = ydb.interpolate(lat,path,what='QP+KS',lpratio=20)
File "/Applications/anaconda3/lib/python3.6/site-packages/yambopy-0.1-py3.6.egg/yambopy/dbs/qpdb.py", line 230, in interpolate
from abipy.core.skw import SkwInterpolator
File "/Applications/anaconda3/lib/python3.6/site-packages/abipy/__init__.py", line 18, in <module>
from abipy.core import release
File "/Applications/anaconda3/lib/python3.6/site-packages/abipy/core/__init__.py", line 3, in <module>
from .kpoints import *
File "/Applications/anaconda3/lib/python3.6/site-packages/abipy/core/kpoints.py", line 15, in <module>
from pymatgen.core.lattice import Lattice
File "/Applications/anaconda3/lib/python3.6/site-packages/pymatgen/__init__.py", line 46, in <module>
from .core.periodic_table import Element, Specie, DummySpecie
File "/Applications/anaconda3/lib/python3.6/site-packages/pymatgen/core/__init__.py", line 12, in <module>
from .structure import Structure, IStructure, Molecule, IMolecule
File "/Applications/anaconda3/lib/python3.6/site-packages/pymatgen/core/structure.py", line 31, in <module>
from pymatgen.core.lattice import Lattice, get_points_in_spheres
File "/Applications/anaconda3/lib/python3.6/site-packages/pymatgen/core/lattice.py", line 25, in <module>
from pymatgen.util.coord import pbc_shortest_vectors
File "/Applications/anaconda3/lib/python3.6/site-packages/pymatgen/util/coord.py", line 9, in <module>
from . import coord_cython as cuc
File "__init__.pxd", line 872, in init pymatgen.util.coord_cython
ValueError: numpy.ufunc has the wrong size, try recompiling. Expected 192, got 216
############################################################
I found these errors are related to this yambopy's interpolation method:
============================================
ks_bs, qp_bs = ydb.interpolate(lat,path,what='QP+KS',lpratio=20)
============================================
How can I fix this problem? Thanks for your help.