In [1]:
from abipy import abilab
import abipy.data as abidata
%matplotlib inline
In [2]:
gsr = abilab.abiopen(abidata.ref_file("si_nscf_GSR.nc"))
/Users/gmatteo/git_repos/pymatgen/pymatgen/symmetry/kpath.py:179: UserWarning: The input structure does not match the expected standard primitive! The path can be incorrect. Use at your own risk. warn(
In [4]:
gsr.ebands.plot();
In [3]:
gsr.ebands.plotly(with_gaps=True);
/Users/gmatteo/git_repos/pymatgen/pymatgen/symmetry/kpath.py:179: UserWarning: The input structure does not match the expected standard primitive! The path can be incorrect. Use at your own risk.
In [5]:
abilab.abipanel()
gsr.get_panel()
Out[5]:
================================= File Info =================================
Name: si_nscf_GSR.nc
Directory: /Users/gmatteo/git_repos/abipy/abipy/data/refs/si_ebands
Size: 12.31 kb
Access Time: Fri Mar 5 14:27:34 2021
Modification Time: Wed Mar 20 16:53:35 2019
Change Time: Wed Mar 20 16:53:35 2019
================================= Structure =================================
Full Formula (Si2)
Reduced Formula: Si
abc : 3.866975 3.866975 3.866975
angles: 60.000000 60.000000 60.000000
Sites (2)
# SP a b c cartesian_forces
--- ---- ---- ---- ---- -----------------------------------------------------------
0 Si 0 0 0 [5.14220675e+101 5.14220675e+101 5.14220675e+101] eV ang^-1
1 Si 0.25 0.25 0.25 [5.14220675e+101 5.14220675e+101 5.14220675e+101] eV ang^-1
Abinit Spacegroup: spgid: 227, num_spatial_symmetries: 48, has_timerev: True, symmorphic: True
Stress tensor (Cartesian coordinates in GPa):
[[2.94210108e+104 2.94210108e+104 2.94210108e+104]
[2.94210108e+104 2.94210108e+104 2.94210108e+104]
[2.94210108e+104 2.94210108e+104 2.94210108e+104]]
Pressure: -294210108029007021798593732450854339797442512732257107491275409743734121486157862082944796572910801125376.000 (GPa)
Energy: -241.23647031 (eV)
============================== Electronic Bands ==============================
Number of electrons: 8.0, Fermi level: 5.598 (eV)
nsppol: 1, nkpt: 14, mband: 8, nspinor: 1, nspden: 1
smearing scheme: none (occopt 1), tsmear_eV: 0.272
Direct gap:
Energy: 2.532 (eV)
Initial state: spin: 0, kpt: [+0.000, +0.000, +0.000], name: $\Gamma$, weight: 0.000, band: 3, eig: 5.598, occ: 2.000
Final state: spin: 0, kpt: [+0.000, +0.000, +0.000], name: $\Gamma$, weight: 0.000, band: 4, eig: 8.130, occ: 0.000
Fundamental gap:
Energy: 0.524 (eV)
Initial state: spin: 0, kpt: [+0.000, +0.000, +0.000], name: $\Gamma$, weight: 0.000, band: 3, eig: 5.598, occ: 2.000
Final state: spin: 0, kpt: [+0.000, +0.429, +0.429], weight: 0.000, band: 4, eig: 6.123, occ: 0.000
Bandwidth: 11.856 (eV)
Valence maximum located at:
spin: 0, kpt: [+0.000, +0.000, +0.000], name: $\Gamma$, weight: 0.000, band: 3, eig: 5.598, occ: 2.000
Conduction minimum located at:
spin: 0, kpt: [+0.000, +0.429, +0.429], weight: 0.000, band: 4, eig: 6.123, occ: 0.000
TIP: Call set_fermie_to_vbm() to set the Fermi level to the VBM if this is a non-magnetic semiconductor
Summary
e-Bands
Structure
In [6]:
ddb = abilab.abiopen(abidata.ref_file("refs/alas_phonons/trf2_3_DDB"))
print(ddb)
================================= File Info ================================= Name: trf2_3_DDB Directory: /Users/gmatteo/git_repos/abipy/abipy/data/refs/alas_phonons Size: 52.99 kb Access Time: Tue Apr 20 01:16:13 2021 Modification Time: Wed Mar 20 16:53:35 2019 Change Time: Fri Apr 16 01:21:13 2021 ================================= Structure ================================= Full Formula (Al1 As1) Reduced Formula: AlAs abc : 3.970101 3.970101 3.970101 angles: 60.000000 60.000000 60.000000 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 Al 0 0 0 1 As 0.25 0.25 0.25 Abinit Spacegroup: spgid: 0, num_spatial_symmetries: 24, has_timerev: True, symmorphic: False ================================== DDB Info ================================== Number of q-points in DDB: 8 guessed_ngqpt: [4 4 4] (guess for the q-mesh divisions made by AbiPy) ecut = 3.000000, ecutsm = 0.000000, nkpt = 256, nsym = 24, usepaw = 0 nsppol 1, nspinor 1, nspden 1, ixc = 1, occopt = 1, tsmear = 0.040000 Has total energy: False, Has forces: False Has stress tensor: False Has (at least one) atomic pertubation: True Has (at least one diagonal) electric-field perturbation: True Has (at least one) Born effective charge: True Has (all) strain terms: False Has (all) internal strain terms: False Has (all) piezoelectric terms: False
In [7]:
ddb.get_panel()
Out[7]:
================================= File Info ================================= Name: trf2_3_DDB Directory: /Users/gmatteo/git_repos/abipy/abipy/data/refs/alas_phonons Size: 52.99 kb Access Time: Tue Apr 20 01:16:13 2021 Modification Time: Wed Mar 20 16:53:35 2019 Change Time: Fri Apr 16 01:21:13 2021 ================================= Structure ================================= Full Formula (Al1 As1) Reduced Formula: AlAs abc : 3.970101 3.970101 3.970101 angles: 60.000000 60.000000 60.000000 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 Al 0 0 0 1 As 0.25 0.25 0.25 Abinit Spacegroup: spgid: 0, num_spatial_symmetries: 24, has_timerev: True, symmorphic: False ================================== DDB Info ================================== Number of q-points in DDB: 8 guessed_ngqpt: [4 4 4] (guess for the q-mesh divisions made by AbiPy) ecut = 3.000000, ecutsm = 0.000000, nkpt = 256, nsym = 24, usepaw = 0 nsppol 1, nspinor 1, nspden 1, ixc = 1, occopt = 1, tsmear = 0.040000 Has total energy: False, Has forces: False Has stress tensor: False Has (at least one) atomic pertubation: True Has (at least one diagonal) electric-field perturbation: True Has (at least one) Born effective charge: True Has (all) strain terms: False Has (all) internal strain terms: False Has (all) piezoelectric terms: False
Summary
PH-bands
BECs
eps0
Speed of sound
ASR & DIPDIP
DOS vs q-mesh
Quadrupoles
IFCs
Structure
Global
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