Re: [Phonopy-users] ImportError: No module named _lapackepy
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From: Atsushi T. <atz...@gm...> - 2018-09-08 13:46:56
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Hi, How did you install phono3py? Togo On Sat, Sep 8, 2018 at 3:39 PM Meena Rittiruam <me...@sn...> wrote: > > Dear Prof. Atsushi Togo > > This is Mr.Meena Rittiruam, PhD.student from Osaka University. > I studying phonopy and phono3py. > I have problem in phono3py. > In method to calculate lattice thermal conductivity, I used command: > phono3py --fc3 --fc2 --dim="2 2 2" --mesh="9 9 9" -c POSCAR --sigma 0.1 --br --write_gamma --gp="0 1 2" > It shows error: ImportError: No module named _lapackepy. > As I search in google, you answer phono3py-user that it is LAPACK not link. > Can you expand or help me to solve _lapackepy. > > ----- > > meenrgj@meenargj:~/Desktop/vasp/si-phono3py$ phono3py --fc3 --fc2 --dim="2 2 2" --mesh="9 9 9" -c POSCAR --sigma 0.1 --br --write_gamma --gp="0 1 2" > > _ _____ > > _ __ | |__ ___ _ __ ___|___ / _ __ _ _ > > | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | > > | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | > > | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | > > |_| |_| |___/ > > 1.10.9 > > > Run mode: conductivity-RTA > > Spacegroup: Fd-3m (227) > > ------------------------------ primitive cell ------------------------------ > > Lattice vectors: > > a 5.433560030915353 0.000000000000000 0.000000000000000 > > b 0.000000000000000 5.433560030915353 0.000000000000000 > > c 0.000000000000000 0.000000000000000 5.433560030915353 > > Atomic positions (fractional): > > 1 Si 0.87500000000000 0.87500000000000 0.87500000000000 28.085 > > 2 Si 0.87500000000000 0.37500000000000 0.37500000000000 28.085 > > 3 Si 0.37500000000000 0.87500000000000 0.37500000000000 28.085 > > 4 Si 0.37500000000000 0.37500000000000 0.87500000000000 28.085 > > 5 Si 0.12500000000000 0.12500000000000 0.12500000000000 28.085 > > 6 Si 0.12500000000000 0.62500000000000 0.62500000000000 28.085 > > 7 Si 0.62500000000000 0.12500000000000 0.62500000000000 28.085 > > 8 Si 0.62500000000000 0.62500000000000 0.12500000000000 28.085 > > -------------------------------- super cell -------------------------------- > > Lattice vectors: > > a 10.867120061830706 0.000000000000000 0.000000000000000 > > b 0.000000000000000 10.867120061830706 0.000000000000000 > > c 0.000000000000000 0.000000000000000 10.867120061830706 > > Atomic positions (fractional): > > 1 Si 0.43750000000000 0.43750000000000 0.43750000000000 28.085 > 1 > > 2 Si 0.93750000000000 0.43750000000000 0.43750000000000 28.085 > 1 > > 3 Si 0.43750000000000 0.93750000000000 0.43750000000000 28.085 > 1 > > 4 Si 0.93750000000000 0.93750000000000 0.43750000000000 28.085 > 1 > > 5 Si 0.43750000000000 0.43750000000000 0.93750000000000 28.085 > 1 > > 6 Si 0.93750000000000 0.43750000000000 0.93750000000000 28.085 > 1 > > 7 Si 0.43750000000000 0.93750000000000 0.93750000000000 28.085 > 1 > > 8 Si 0.93750000000000 0.93750000000000 0.93750000000000 28.085 > 1 > > 9 Si 0.43750000000000 0.18750000000000 0.18750000000000 28.085 > 9 > > 10 Si 0.93750000000000 0.18750000000000 0.18750000000000 28.085 > 9 > > 11 Si 0.43750000000000 0.68750000000000 0.18750000000000 28.085 > 9 > > 12 Si 0.93750000000000 0.68750000000000 0.18750000000000 28.085 > 9 > > 13 Si 0.43750000000000 0.18750000000000 0.68750000000000 28.085 > 9 > > 14 Si 0.93750000000000 0.18750000000000 0.68750000000000 28.085 > 9 > > 15 Si 0.43750000000000 0.68750000000000 0.68750000000000 28.085 > 9 > > 16 Si 0.93750000000000 0.68750000000000 0.68750000000000 28.085 > 9 > > 17 Si 0.18750000000000 0.43750000000000 0.18750000000000 28.085 > 17 > > 18 Si 0.68750000000000 0.43750000000000 0.18750000000000 28.085 > 17 > > 19 Si 0.18750000000000 0.93750000000000 0.18750000000000 28.085 > 17 > > 20 Si 0.68750000000000 0.93750000000000 0.18750000000000 28.085 > 17 > > 21 Si 0.18750000000000 0.43750000000000 0.68750000000000 28.085 > 17 > > 22 Si 0.68750000000000 0.43750000000000 0.68750000000000 28.085 > 17 > > 23 Si 0.18750000000000 0.93750000000000 0.68750000000000 28.085 > 17 > > 24 Si 0.68750000000000 0.93750000000000 0.68750000000000 28.085 > 17 > > 25 Si 0.18750000000000 0.18750000000000 0.43750000000000 28.085 > 25 > > 26 Si 0.68750000000000 0.18750000000000 0.43750000000000 28.085 > 25 > > 27 Si 0.18750000000000 0.68750000000000 0.43750000000000 28.085 > 25 > > 28 Si 0.68750000000000 0.68750000000000 0.43750000000000 28.085 > 25 > > 29 Si 0.18750000000000 0.18750000000000 0.93750000000000 28.085 > 25 > > 30 Si 0.68750000000000 0.18750000000000 0.93750000000000 28.085 > 25 > > 31 Si 0.18750000000000 0.68750000000000 0.93750000000000 28.085 > 25 > > 32 Si 0.68750000000000 0.68750000000000 0.93750000000000 28.085 > 25 > > 33 Si 0.06250000000000 0.06250000000000 0.06250000000000 28.085 > 33 > > 34 Si 0.56250000000000 0.06250000000000 0.06250000000000 28.085 > 33 > > 35 Si 0.06250000000000 0.56250000000000 0.06250000000000 28.085 > 33 > > 36 Si 0.56250000000000 0.56250000000000 0.06250000000000 28.085 > 33 > > 37 Si 0.06250000000000 0.06250000000000 0.56250000000000 28.085 > 33 > > 38 Si 0.56250000000000 0.06250000000000 0.56250000000000 28.085 > 33 > > 39 Si 0.06250000000000 0.56250000000000 0.56250000000000 28.085 > 33 > > 40 Si 0.56250000000000 0.56250000000000 0.56250000000000 28.085 > 33 > > 41 Si 0.06250000000000 0.31250000000000 0.31250000000000 28.085 > 41 > > 42 Si 0.56250000000000 0.31250000000000 0.31250000000000 28.085 > 41 > > 43 Si 0.06250000000000 0.81250000000000 0.31250000000000 28.085 > 41 > > 44 Si 0.56250000000000 0.81250000000000 0.31250000000000 28.085 > 41 > > 45 Si 0.06250000000000 0.31250000000000 0.81250000000000 28.085 > 41 > > 46 Si 0.56250000000000 0.31250000000000 0.81250000000000 28.085 > 41 > > 47 Si 0.06250000000000 0.81250000000000 0.81250000000000 28.085 > 41 > > 48 Si 0.56250000000000 0.81250000000000 0.81250000000000 28.085 > 41 > > 49 Si 0.31250000000000 0.06250000000000 0.31250000000000 28.085 > 49 > > 50 Si 0.81250000000000 0.06250000000000 0.31250000000000 28.085 > 49 > > 51 Si 0.31250000000000 0.56250000000000 0.31250000000000 28.085 > 49 > > 52 Si 0.81250000000000 0.56250000000000 0.31250000000000 28.085 > 49 > > 53 Si 0.31250000000000 0.06250000000000 0.81250000000000 28.085 > 49 > > 54 Si 0.81250000000000 0.06250000000000 0.81250000000000 28.085 > 49 > > 55 Si 0.31250000000000 0.56250000000000 0.81250000000000 28.085 > 49 > > 56 Si 0.81250000000000 0.56250000000000 0.81250000000000 28.085 > 49 > > 57 Si 0.31250000000000 0.31250000000000 0.06250000000000 28.085 > 57 > > 58 Si 0.81250000000000 0.31250000000000 0.06250000000000 28.085 > 57 > > 59 Si 0.31250000000000 0.81250000000000 0.06250000000000 28.085 > 57 > > 60 Si 0.81250000000000 0.81250000000000 0.06250000000000 28.085 > 57 > > 61 Si 0.31250000000000 0.31250000000000 0.56250000000000 28.085 > 57 > > 62 Si 0.81250000000000 0.31250000000000 0.56250000000000 28.085 > 57 > > 63 Si 0.31250000000000 0.81250000000000 0.56250000000000 28.085 > 57 > > 64 Si 0.81250000000000 0.81250000000000 0.56250000000000 28.085 > 57 > > ------------------- ratio (supercell for fc)/(primitive) ------------------- > > 2.00 0.00 0.00 > > 0.00 2.00 0.00 > > 0.00 0.00 2.00 > > ----------------------------- Force constants ------------------------------ > > Reading fc3 from fc3.hdf5 > > max drift of fc3: -0.219724 (xyz) -0.211142 (xyz) -0.000047 (yxx) > > Reading fc2 from fc2.hdf5 > > max drift of fc2: -0.000002 (xx) -0.000002 (xx) > > --------------------------------- Settings --------------------------------- > > Mesh sampling: [ 9 9 9 ] > > BZ integration: Smearing=0.1 > > Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 > > Grid point to be calculated: 0 1 2 > > Cutoff frequency: 0.01 > > -------------------- Lattice thermal conducitivity (RTA) -------------------- > > Lifetime sampling mesh: [ 9 9 9 ] > > Traceback (most recent call last): > > File "/usr/local/bin/phono3py", line 658, in <module> > > output_filename=output_filename) > > File "/home/meenrgj/.local/lib/python2.7/site-packages/anharmonic/phonon3/__init__.py", line 512, in run_thermal_conductivity > > log_level=self._log_level) > > File "/home/meenrgj/.local/lib/python2.7/site-packages/anharmonic/phonon3/conductivity_RTA.py", line 55, in get_thermal_conductivity_RTA > > log_level=log_level) > > File "/home/meenrgj/.local/lib/python2.7/site-packages/anharmonic/phonon3/conductivity_RTA.py", line 392, in __init__ > > log_level=log_level) > > File "/home/meenrgj/.local/lib/python2.7/site-packages/anharmonic/phonon3/conductivity.py", line 90, in __init__ > > self._set_grid_properties(grid_points) > > File "/home/meenrgj/.local/lib/python2.7/site-packages/anharmonic/phonon3/conductivity.py", line 205, in _set_grid_properties > > self._pp.set_phonons(self._grid_points) > > File "/home/meenrgj/.local/lib/python2.7/site-packages/anharmonic/phonon3/interaction.py", line 233, in set_phonons > > self._set_phonon_c(grid_points) > > File "/home/meenrgj/.local/lib/python2.7/site-packages/anharmonic/phonon3/interaction.py", line 287, in _set_phonon_c > > self._lapack_zheev_uplo) > > File "/home/meenrgj/.local/lib/python2.7/site-packages/phonopy/phonon/solver.py", line 48, in set_phonon_c > > import phonopy._lapackepy as lapackepy > > ImportError: No module named _lapackepy > > meenrgj@meenargj:~/Desktop/vasp/si-phono3py$ phono3py --fc3 --fc2 --dim="2 2 2" --mesh="9 9 9" -c POSCAR --sigma 0.1 --br --write_gamma --gp="0 1 2" > zlog.log > > Traceback (most recent call last): > > File "/usr/local/bin/phono3py", line 658, in <module> > > output_filename=output_filename) > > File "/home/meenrgj/.local/lib/python2.7/site-packages/anharmonic/phonon3/__init__.py", line 512, in run_thermal_conductivity > > log_level=self._log_level) > > File "/home/meenrgj/.local/lib/python2.7/site-packages/anharmonic/phonon3/conductivity_RTA.py", line 55, in get_thermal_conductivity_RTA > > log_level=log_level) > > File "/home/meenrgj/.local/lib/python2.7/site-packages/anharmonic/phonon3/conductivity_RTA.py", line 392, in __init__ > > log_level=log_level) > > File "/home/meenrgj/.local/lib/python2.7/site-packages/anharmonic/phonon3/conductivity.py", line 90, in __init__ > > self._set_grid_properties(grid_points) > > File "/home/meenrgj/.local/lib/python2.7/site-packages/anharmonic/phonon3/conductivity.py", line 205, in _set_grid_properties > > self._pp.set_phonons(self._grid_points) > > File "/home/meenrgj/.local/lib/python2.7/site-packages/anharmonic/phonon3/interaction.py", line 233, in set_phonons > > self._set_phonon_c(grid_points) > > File "/home/meenrgj/.local/lib/python2.7/site-packages/anharmonic/phonon3/interaction.py", line 287, in _set_phonon_c > > self._lapack_zheev_uplo) > > File "/home/meenrgj/.local/lib/python2.7/site-packages/phonopy/phonon/solver.py", line 48, in set_phonon_c > > import phonopy._lapackepy as lapackepy > > ImportError: No module named _lapackepy > > ----- > > Best Regards > ขอแสดงความนับถือ > Meena Riitiruam > มีนา ฤทธิร่วม > _______________________________________________ > Phonopy-users mailing list > Pho...@li... > https://lists.sourceforge.net/lists/listinfo/phonopy-users -- Atsushi Togo Elements Strategy Initiative for Structural Materials, Kyoto university E-mail: atz...@gm... |