From 3056f6d44257e8773cf4fd4191947bc513bab53a Mon Sep 17 00:00:00 2001 From: Sean Kavanagh Date: Mon, 11 Sep 2023 13:01:29 +0100 Subject: [PATCH 1/9] Add link to vacancy-ordered perovskites preprint --- README.md | 1 + docs/index.md | 1 + 2 files changed, 2 insertions(+) diff --git a/README.md b/README.md index 9b8c698..65440e6 100644 --- a/README.md +++ b/README.md @@ -105,6 +105,7 @@ dependencies for using pre-commit hooks (`pre-commit`). We'll add papers that use `easyunfold` to this list as they come out! +- S. M. Liga & S. R. Kavanagh, A. Walsh, D. O. Scanlon and G. Konstantatos [_ChemRxiv_](https://chemrxiv.org/engage/chemrxiv/article-details/64f8f2c279853bbd783ef2b7) 2023 - Y. T. Huang & S. R. Kavanagh et al. [_Nature Communications_](https://www.nature.com/articles/s41467-022-32669-3) 2022 - A. T. J. Nicolson et al. [_Journal of the Americal Chemical Society_](https://doi.org/10.1021/jacs.2c13336) 2023 - Y. Wang & S. R. Kavanagh et al. [_Nature Photonics_](https://www.nature.com/articles/s41566-021-00950-4) 2022 (early version) diff --git a/docs/index.md b/docs/index.md index f244cfe..25e8c64 100644 --- a/docs/index.md +++ b/docs/index.md @@ -56,6 +56,7 @@ averaged to obtain the correct effective band structure (EBS). See the docs We'll add papers that use `easyunfold` to this list as they come out! +- S. M. Liga & S. R. Kavanagh, A. Walsh, D. O. Scanlon and G. Konstantatos [_ChemRxiv_](https://chemrxiv.org/engage/chemrxiv/article-details/64f8f2c279853bbd783ef2b7) 2023 - Y. T. Huang & S. R. Kavanagh et al. [_Nature Communications_](https://www.nature.com/articles/s41467-022-32669-3) 2022 - A. T. J. Nicolson et al. [_Journal of the Americal Chemical Society_](https://doi.org/10.1021/jacs.2c13336) 2023 - Y. Wang & S. R. Kavanagh et al. [_Nature Photonics_](https://www.nature.com/articles/s41566-021-00950-4) 2022 (early version) From 5d3a7eeef91dcf92514856961bc20420126da668 Mon Sep 17 00:00:00 2001 From: Sean Kavanagh Date: Wed, 13 Sep 2023 18:25:37 +0100 Subject: [PATCH 2/9] Some small docs cleanup --- README.md | 1 + docs/index.md | 3 ++- docs/theory.md | 13 ++++++------- 3 files changed, 9 insertions(+), 8 deletions(-) diff --git a/README.md b/README.md index 65440e6..cac9c40 100644 --- a/README.md +++ b/README.md @@ -17,6 +17,7 @@ additional _k_-points and averaging accordingly. Documentation site Our goal is to implement the band structure unfolding workflow in a robust and user-friendly software package. +Typical applications of band structure unfolding are the electronic structure analysis of defects, disorder, alloys, surfaces (and more), as illustrated in the example outputs below and [docs examples](https://smtg-ucl.github.io/easyunfold/examples.html). For the methodology of supercell band unfolding, see [here](https://link.aps.org/doi/10.1103/PhysRevB.85.085201). diff --git a/docs/index.md b/docs/index.md index 25e8c64..19e72f8 100644 --- a/docs/index.md +++ b/docs/index.md @@ -13,6 +13,7 @@ path of the primitive cell. It was originally based on [PyVaspwfc](https://github.com/QijingZheng/VaspBandUnfolding) for reading VASP wavefunction outputs, with a notable improvement being that symmetry-breaking is properly accounted for by sampling necessary additional _k_-points and averaging accordingly. +Typical applications of band structure unfolding are the electronic structure analysis of defects, disorder, alloys, surfaces (and more), as illustrated in the example outputs below and [docs examples](https://smtg-ucl.github.io/easyunfold/examples.html). Our goal is to implement the band structure unfolding workflow in a robust and user-friendly software package. @@ -50,7 +51,7 @@ required to be sampled for the supercell, and the extracted spectral weights nee averaged to obtain the correct effective band structure (EBS). See the docs [Theory](https://smtg-ucl.github.io/easyunfold/theory.html) page for more details. - + ## Studies using `easyunfold` diff --git a/docs/theory.md b/docs/theory.md index e6e63e0..3b88471 100644 --- a/docs/theory.md +++ b/docs/theory.md @@ -18,11 +18,11 @@ $$ \vec{k_i} = \vec{K} + \vec{G}_i\ ; \ i=1,...,N_{\vec{K}} $$ -The key implication is that for a given $\vec{k}$, there is a unique $\vec{K}$ that it folds to. +The key implication is that for a given $\vec{k}_i$, there is a unique $\vec{K}$ that it folds to. The goal of the band folding procedure is to obtain the $E(\vec{k})$ from the complicated $E(\vec{K})$, -where E is the energy/eigenvalue of the Kohn-Sham electronic states. -This can be achieved by projecting $\ket{\vec{K}m}$ on all of the primitive cell Block states +where $E(\vec{k})$ is the energy/eigenvalue of the Kohn-Sham electronic states at $\vec{k}$ in the Brillouin zone of the primitive cell. +This can be achieved by projecting $\ket{\vec{K}m}$ on all of the primitive cell Bloch states $\ket{\vec{k}_i n}$ of a fixed $\vec{k}_i$, where $m$ and $n$ are band indices in the supercell and primitive cell respectively, and compute the spectral weight: @@ -34,17 +34,16 @@ where $P$ represents the probability of finding a set of primitive cell states $ contributing to the supercell state $\ket{\vec{K}m}$, or the amount of Bloch character $\vec{k}_i$ preserved in $\ket{\vec{K}m}$ at the same energy. -Based on this, one can further derive the spectral function of $E$, which represents the probability of +Based on this, one can further derive the spectral function $A(\vec{k}_i, E)$, which represents the probability of an electronic state with energy $E$ at $\vec{k}_i$ (i.e. a 'band structure density'): $$ A(\vec{k}_i, E) = \sum_m P_{\vec{K}m}(\vec{k}_i)\delta(E_m - E). $$ -In practice, the $\delta$ function is replaced with a Gaussian or Lorentzian function to smear the -contribution with discretised $E$. +In practice, the $\delta$ function is replaced with a Gaussian or Lorentzian function to smear the contribution over a discretised energy grid. -Hence, the central quantity to be calculated is the $P_{\vec{K}m}(\vec{k}_i)$. +Hence, the central quantity to be calculated is $P_{\vec{K}m}(\vec{k}_i)$. For a plane-wave basis, it can be shown that (equation 15 in Popescu et al.[^2]): $$ From a8c914690288ac904103b7ada9d29b22221ce39f Mon Sep 17 00:00:00 2001 From: Sean Kavanagh Date: Wed, 13 Sep 2023 23:05:24 +0100 Subject: [PATCH 3/9] README pre-commit formatting --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index cac9c40..9865ca7 100644 --- a/README.md +++ b/README.md @@ -17,7 +17,7 @@ additional _k_-points and averaging accordingly. Documentation site Our goal is to implement the band structure unfolding workflow in a robust and user-friendly software package. -Typical applications of band structure unfolding are the electronic structure analysis of defects, disorder, alloys, surfaces (and more), as illustrated in the example outputs below and [docs examples](https://smtg-ucl.github.io/easyunfold/examples.html). +Typical applications of band structure unfolding are the electronic structure analysis of defects, disorder, alloys, surfaces (and more), as illustrated in the example outputs below and [docs examples](https://smtg-ucl.github.io/easyunfold/examples.html). For the methodology of supercell band unfolding, see [here](https://link.aps.org/doi/10.1103/PhysRevB.85.085201). From 06f3c8447368f0c4f031e19a1c35abd0c8dff121 Mon Sep 17 00:00:00 2001 From: Sean Kavanagh Date: Thu, 14 Sep 2023 13:25:27 +0100 Subject: [PATCH 4/9] Use V_O^0 figure rather than Si in README --- README.md | 4 ++-- docs/index.md | 6 +++--- examples/MgO/unfold_project_MgO_v_O_0_tall.png | Bin 0 -> 476119 bytes 3 files changed, 5 insertions(+), 5 deletions(-) create mode 100644 examples/MgO/unfold_project_MgO_v_O_0_tall.png diff --git a/README.md b/README.md index 9865ca7..6904584 100644 --- a/README.md +++ b/README.md @@ -23,9 +23,9 @@ For the methodology of supercell band unfolding, see [here](https://link.aps.org/doi/10.1103/PhysRevB.85.085201). ### Example Outputs -Cs₂(Sn/Ti)Br₆ Vacancy-Ordered Perovskite Alloys | Symmetry-broken Si Supercell +Cs₂(Sn/Ti)Br₆ Vacancy-Ordered Perovskite Alloys | Oxygen Vacancy (*V*ₒ⁰) in MgO :-------------------------:|:------------------------------------: - | + | ## Usage diff --git a/docs/index.md b/docs/index.md index 19e72f8..6681cce 100644 --- a/docs/index.md +++ b/docs/index.md @@ -22,9 +22,9 @@ For the methodology of supercell band unfolding, see [here](https://link.aps.org/doi/10.1103/PhysRevB.85.085201). ### Example Outputs -| Cs₂(Sn/Ti)Br₆ Vacancy-Ordered Perovskite Alloys | Symmetry-broken Si Supercell | -|:-----------------------------------------------------:|:-----------------------------------------------------------:| -| | | +| Cs₂(Sn/Ti)Br₆ Vacancy-Ordered Perovskite Alloys | Oxygen Vacancy (*V*ₒ⁰) in MgO | +|:-----------------------------------------------------:|:---------------------------------------------------------------------------:| +| | | ## Usage diff --git a/examples/MgO/unfold_project_MgO_v_O_0_tall.png b/examples/MgO/unfold_project_MgO_v_O_0_tall.png new file mode 100644 index 0000000000000000000000000000000000000000..a962aa72fb6443257f9168a4e63f93349b9a58c2 GIT binary patch literal 476119 zcmeFYbyOV65;r&mLI^}=_iyY@NZJ< zw}at@K66z~M@>0dZiuZly`izK5tQE5+73H)3@`D4%^V%=xEUB+ zTwLf~Sm+ey6b5lHw{tYNwE;cy 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z=z!2@==NbnMV$aORGSix1H)8TS5wxE0F2VDF;$FEfA9b$HGC(EPxJS)vsy!dh4*$Q zj!#O$ie zcoieShC^8Nac5rlr5p0{5G0)&9zM@VBoYUZJ#s|E$pl(TBf)(>L8crW9YX>G7Z(?c z)>EphZvwJsc?G&X{`G4++y1qcm9{CTG7&GW+S*!(;6{RbQgBuyt0PMz$72rPWo~kl zl9Dn}r4WY9<2(!u`cY*6u9zBwJ+P0>1Yh3Bf71E^{KUR(H4~E$06wh)l$Df9T+?zZ zD-k_CGOA_B!GO82Px&czdViXvGRjF)b94c9%zfC z_x1;NkW_5kUD|EtMI_uHPY&ubTA#e(gX0748~52eu(u~FDymoJmS0}(?LWUTJ{}FG z=gb*N`E^P{Z@Fh7;FY4H?rdb2Akso{=unSKDSx>E0@eDtxq|r_txuA?mKAZC1+i=p zlEAgdw#|@C3_0;SY$s0G56H!LyF7v4-r2Cn?X_)fZ`ak;5$#%~e5aV$*>f{8P~%!{ zqN5Y9k>#xw?qrB6d3eR@(d>UkVFtW{P~{XOBSU#3=9&zp-2dkvA*P6nWZG(-_mAo) S;=ItmQM{#cGxvs(-~R*sWR5fd From 40318e133ed55f179c2cab96e4828f49b2ea5503 Mon Sep 17 00:00:00 2001 From: Bonan Zhu <33688599+zhubonan@users.noreply.github.com> Date: Thu, 14 Sep 2023 22:35:00 +0800 Subject: [PATCH 6/9] Fix a bug when parsing PROCAR with spin polarsation (#32) * Fix a bug when parsing PROCAR with spin polarsation The list of parsed kpoints should only be upated after parsing is completed, otherwise the second set of spin down projections is completely skipped. * PROCAR normalisation to be on by default To make it more consistent * Add missing PROCAR files * Some small tidy up * Remove unused kidx_internal * Small fix for parsed kpoints handling (so it skips a repeated kpoint in the _same_ PROCAR, if in the same (spin) section) * Update tests (revert to previous numbers with fix, and explicitly test expected normalisation behaviour) * Small fix for k-weighting (though rarely used) and add test --------- Co-authored-by: Sean Kavanagh --- .gitignore | 1 - easyunfold/procar.py | 159 +- easyunfold/unfold.py | 12 +- .../Si-project/Si_super_deformed_soc/PROCAR | 12076 ++++++++++++++++ .../Si-project/Si_super_deformed_spin/PROCAR | 6452 +++++++++ tests/test_procar.py | 111 +- 6 files changed, 18766 insertions(+), 45 deletions(-) create mode 100755 tests/test_data/Si-project/Si_super_deformed_soc/PROCAR create mode 100644 tests/test_data/Si-project/Si_super_deformed_spin/PROCAR diff --git a/.gitignore b/.gitignore index a1d792a..fddc6fb 100644 --- a/.gitignore +++ b/.gitignore @@ -44,7 +44,6 @@ POTCAR *.check *.cst_esp KPOINTS -PROCAR *.json *.DS_Store diff --git a/easyunfold/procar.py b/easyunfold/procar.py index 192302b..efe84a8 100644 --- a/easyunfold/procar.py +++ b/easyunfold/procar.py @@ -16,12 +16,13 @@ class Procar(MSONable): """Reader for PROCAR file""" - def __init__(self, fobjs_or_paths=None, is_soc=False): + def __init__(self, fobjs_or_paths=None, is_soc=False, normalise=True): """ Read the PROCAR file from a handle or path :param fobjs_or_paths: Either a string or list of file-like objs or paths :param is_soc: Whether the PROCAR is from a calculation with spin-orbit coupling + :param normalise: Whether to normalise the projection for every band or not """ self._is_soc = is_soc self.eigenvalues = None @@ -36,6 +37,7 @@ def __init__(self, fobjs_or_paths=None, is_soc=False): self.proj_data = None self.header = None self.proj_xyz = None + self.normalise = normalise # Read the PROCAR if isinstance(fobjs_or_paths, (str, Path)): @@ -61,14 +63,25 @@ def _read(self, fobj, parsed_kpoints=None): fobj.seek(0) line = fobj.readline() + # Counter for the number of sections in the PROCAR + section_counter = 1 + _last_kid = 0 + this_procar_parsed_kpoints = set() # set with tuples of parsed (kvec tuple, section_counter) for this PROCAR while line: if line.startswith(' k-point'): line = re.sub(r'(\d)-', r'\1 -', line) tokens = line.strip().split() - kvec = tuple(round(float(val), 5) for val in # tuple to make it hashable - tokens[-6:-3]) # round to 5 decimal places to ensure proper kpoint matching - if kvec not in parsed_kpoints: - parsed_kpoints.add(kvec) + _kid = int(tokens[1]) + + # Check if the VASP PROCAR k index decreases – if so we have entered a second section + if _kid < _last_kid: + section_counter += 1 + _last_kid = _kid + + kvec = tuple(round(float(val), 5) for val in tokens[-6:-3] # tuple to make it hashable + ) # round to 5 decimal places to ensure proper kpoint matching + if (kvec not in parsed_kpoints and (kvec, section_counter) not in this_procar_parsed_kpoints): + this_procar_parsed_kpoints.add((kvec, section_counter)) kvecs.append(list(kvec)) kweights.append(float(tokens[-1])) else: @@ -77,7 +90,7 @@ def _read(self, fobj, parsed_kpoints=None): line = fobj.readline() continue - elif not re.search(r'[a-zA-Z]', line) and line.strip() and len(line.strip().split()) - 2 == len(self.proj_names): + elif (not re.search(r'[a-zA-Z]', line) and line.strip() and len(line.strip().split()) - 2 == len(self.proj_names)): # only parse data if line is expected length, in case of LORBIT >= 12 proj_data.append([float(token) for token in line.strip().split()[1:-1]]) @@ -107,21 +120,27 @@ def _read(self, fobj, parsed_kpoints=None): proj_data = np.array(proj_data, dtype=float) - # redetermine nkpts in case some were skipped due to already being parsed - nkpts = len(kvecs) + nkpts = len(kvecs) # redetermine nkpts in case some were skipped due to already being parsed - self.nspins = proj_data.shape[0] // (self.nion * nbands * nkpts) - self.nspins //= 4 if self._is_soc else 1 + # For spin-polarised calcs, the data from the second (down) spin are located after that of the first (up) spin + # Hence, the number of spins is simply the number of sections + self.nspins = section_counter # Reshape - occs.resize((self.nspins, nkpts, nbands)) - kvecs.resize((self.nspins, nkpts, 3)) - kweights.resize((self.nspins, nkpts)) - eigenvalues.resize((self.nspins, nkpts, nbands)) + occs.resize((self.nspins, nkpts // self.nspins, nbands)) + kvecs.resize((self.nspins, nkpts // self.nspins, 3)) + kweights.resize((self.nspins, nkpts // self.nspins)) + eigenvalues.resize((self.nspins, nkpts // self.nspins, nbands)) # Reshape the array if self._is_soc is False: - proj_data = proj_data.reshape((self.nspins, nkpts, nbands, self.nion, len(self.proj_names))) + proj_data = proj_data.reshape(( + self.nspins, + nkpts // self.nspins, + nbands, + self.nion, + len(self.proj_names), + )) proj_xyz = None else: proj_data = proj_data.reshape((self.nspins, nkpts, nbands, 4, self.nion, len(self.proj_names))) @@ -129,17 +148,40 @@ def _read(self, fobj, parsed_kpoints=None): proj_xyz = proj_data[:, :, :, 1:, :, :] proj_data = proj_data[:, :, :, 0, :, :] - # normalise: (for each nspin, nkpt, nband, the sum of the projections over nion and proj_names should be 1) - proj_sum = np.sum(proj_data, axis=(-2, -1), keepdims=True) - proj_sum[proj_sum == 0] = 1 # just in case, avoid division by zero - proj_data /= proj_sum + if self.normalise: + self.normalise_projs(proj_data) if proj_xyz is not None: proj_sum = np.sum(proj_xyz, axis=(-3, -2, -1), keepdims=True) proj_sum[proj_sum == 0] = 1 proj_xyz /= proj_sum - return self.nspins, occs, kvecs, kweights, eigenvalues, proj_data, proj_xyz, parsed_kpoints + # Update the parsed kpoints + parsed_kpoints.update({kvec_section_counter_tuple[0] for kvec_section_counter_tuple in this_procar_parsed_kpoints}) + + return ( + self.nspins, + occs, + kvecs, + kweights, + eigenvalues, + proj_data, + proj_xyz, + parsed_kpoints, + ) + + def normalise_projs(self, proj_data): + """ + Normalise the projections + + For each nspin, nkpt, nband, normalise the sum of projections over nion and proj_names to be 1. + Atomic & orbital projections do not sum to 1 in most cases in VASP, as only those falling inside + the atomic radii and overlapping with spd spherical harmonics are counted. + """ + proj_sum = np.sum(proj_data, axis=(-2, -1), keepdims=True) + proj_sum[proj_sum == 0] = 1 # just in case, avoid division by zero + proj_data /= proj_sum + self.normalise = True def _read_header_nion_proj_names(self, fobj): """Read the header, nion and proj_names from the PROCAR""" @@ -174,8 +216,16 @@ def open_file(fobj_or_path): self._read_header_nion_proj_names(fobj) current_nspins = self.nspins # check spin consistency between PROCARs - nspins, occs, kvecs, kweights, eigenvalues, proj_data, proj_xyz, parsed_kpoints = self._read(fobj, - parsed_kpoints=parsed_kpoints) + ( + nspins, + occs, + kvecs, + kweights, + eigenvalues, + proj_data, + proj_xyz, + parsed_kpoints, + ) = self._read(fobj, parsed_kpoints=parsed_kpoints) if current_nspins is not None and current_nspins != nspins: raise ValueError(f'Mismatch in number of spins in PROCARs supplied: ({nspins} vs {current_nspins})!') @@ -199,12 +249,36 @@ def open_file(fobj_or_path): for i, arr in enumerate(array_list): if arr is not None and arr.shape[2] < max_nbands: if len(arr.shape) == 3: # occs_list, eigenvalues_list - array_list[i] = np.pad(arr, ((0, 0), (0, 0), (0, max_nbands - arr.shape[2])), mode='constant') + array_list[i] = np.pad( + arr, + ((0, 0), (0, 0), (0, max_nbands - arr.shape[2])), + mode='constant', + ) elif len(arr.shape) == 5: # proj_xyz_list - array_list[i] = np.pad(arr, ((0, 0), (0, 0), (0, max_nbands - arr.shape[2]), (0, 0), (0, 0)), mode='constant') + array_list[i] = np.pad( + arr, + ( + (0, 0), + (0, 0), + (0, max_nbands - arr.shape[2]), + (0, 0), + (0, 0), + ), + mode='constant', + ) elif len(arr.shape) == 6: # proj_xyz_list - array_list[i] = np.pad(arr, ((0, 0), (0, 0), (0, max_nbands - arr.shape[2]), (0, 0), (0, 0), (0, 0)), - mode='constant') + array_list[i] = np.pad( + arr, + ( + (0, 0), + (0, 0), + (0, max_nbands - arr.shape[2]), + (0, 0), + (0, 0), + (0, 0), + ), + mode='constant', + ) else: raise ValueError('Unexpected array shape encountered!') @@ -239,12 +313,19 @@ def get_projection(self, atom_idx: List[int], proj: Union[List[str], str], weigh proj = [ proj, ] + # replace any instance of "p" with "px,py,pz" and "d" with "dxy,dyz,dz2,dxz,dx2-y2" def _replace_p_d(single_proj): if single_proj == 'p': return ['px', 'py', 'pz'] if single_proj == 'd': - return ['dxy', 'dyz', 'dz2', 'dxz', 'x2-y2'] # dx2-y2 labelled differently in VASP + return [ + 'dxy', + 'dyz', + 'dz2', + 'dxz', + 'x2-y2', + ] # dx2-y2 labelled differently in VASP # PROCAR return [single_proj] @@ -259,15 +340,31 @@ def _replace_p_d(single_proj): if weight_by_k: for kidx in range(self.nkpts): - out[:, kidx, :] *= self.kweights[kidx] + out[:, kidx, :] *= self.kweights[:, kidx] return out def as_dict(self) -> dict: """Convert the object into a dictionary representation (so it can be saved to json)""" - output = {'@module': self.__class__.__module__, '@class': self.__class__.__name__, '@version': __version__} + output = { + '@module': self.__class__.__module__, + '@class': self.__class__.__name__, + '@version': __version__, + } for key in [ - '_is_soc', 'eigenvalues', 'kvecs', 'kweights', 'nbands', 'nkpts', 'nspins', 'nion', 'occs', 'proj_names', 'proj_data', - 'header', 'proj_xyz' + '_is_soc', + 'eigenvalues', + 'kvecs', + 'kweights', + 'nbands', + 'nkpts', + 'nspins', + 'nion', + 'occs', + 'proj_names', + 'proj_data', + 'header', + 'proj_xyz', + 'normalise', ]: output[key] = getattr(self, key) return output diff --git a/easyunfold/unfold.py b/easyunfold/unfold.py index fe08d1b..a0b9f58 100644 --- a/easyunfold/unfold.py +++ b/easyunfold/unfold.py @@ -419,7 +419,7 @@ def load_procars(self, procars: Union[str, List[str]]): # Load the procars # Note that this method should be generalised for non-VASP as well. - self.transient_quantities['procars'] = Procar(procars) + self.transient_quantities['procars'] = Procar(procars, normalise=True) # Construct mapping from the primitive cell kpoints to those in the PROCAR self.transient_quantities['procars_kmap'] = self._construct_procar_kmap() @@ -507,10 +507,12 @@ def _get_spectral_weights(self, return sws, e0, spectral_function return sws - def get_band_weight_sets(self, - atoms_idx: List[int], - orbitals: List[Union[List[str], str]], - procars: Union[None, List[str], str] = None) -> list: + def get_band_weight_sets( + self, + atoms_idx: List[int], + orbitals: List[Union[List[str], str]], + procars: Union[None, List[str], str] = None, + ) -> list: """ Get weights array sets for bands diff --git a/tests/test_data/Si-project/Si_super_deformed_soc/PROCAR b/tests/test_data/Si-project/Si_super_deformed_soc/PROCAR new file mode 100755 index 0000000..72a3b4f --- /dev/null +++ b/tests/test_data/Si-project/Si_super_deformed_soc/PROCAR @@ -0,0 +1,12076 @@ +PROCAR lm decomposed +# of k-points: 25 # of bands: 20 # of ions: 4 + + k-point 1 : 0.00000000 0.00000000 0.00000000 weight = 0.04000000 + +band 1 # energy -6.20914072 # occ. 1.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.113 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.113 + 2 0.095 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.095 + 3 0.100 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.100 + 4 0.118 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.118 +tot 0.427 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.428 + 1 0.075 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.075 + 2 0.063 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.063 + 3 0.066 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.066 + 4 0.078 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.078 +tot 0.281 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.281 + 1 0.060 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.060 + 2 0.050 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.050 + 3 0.053 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.053 + 4 0.062 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.062 +tot 0.224 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.224 + 1 0.061 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.061 + 2 0.051 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.051 + 3 0.054 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.054 + 4 0.064 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.064 +tot 0.231 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.231 + +band 2 # energy -6.20913607 # occ. 1.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.113 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.113 + 2 0.095 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.095 + 3 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0.000 0.000 0.000 0.000 0.138 + 3 0.112 0.000 0.000 0.023 0.000 0.000 0.000 0.000 0.000 0.135 + 4 0.082 0.000 0.000 0.021 0.000 0.000 0.000 0.000 0.000 0.103 +tot 0.403 0.000 0.000 0.084 0.000 0.000 0.000 0.000 0.000 0.487 + +band 3 # energy -2.23461850 # occ. 1.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.079 0.000 0.000 0.019 0.000 0.000 0.000 0.000 0.000 0.099 + 2 0.122 0.000 0.000 0.026 0.000 0.000 0.000 0.000 0.000 0.148 + 3 0.106 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.000 0.134 + 4 0.069 0.000 0.000 0.020 0.000 0.000 0.000 0.000 0.000 0.090 +tot 0.376 0.001 0.001 0.093 0.000 0.000 0.000 0.000 0.000 0.471 + +band 4 # energy -1.35221991 # occ. 1.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.059 0.015 0.015 0.022 0.000 0.000 0.000 0.000 0.000 0.111 + 2 0.031 0.016 0.016 0.011 0.000 0.000 0.000 0.000 0.000 0.074 + 3 0.036 0.016 0.016 0.011 0.000 0.000 0.000 0.000 0.000 0.079 + 4 0.065 0.015 0.015 0.021 0.000 0.000 0.000 0.000 0.000 0.116 +tot 0.192 0.061 0.061 0.065 0.000 0.000 0.000 0.000 0.000 0.379 + +band 5 # energy 2.52909243 # occ. 1.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.000 0.058 0.058 0.000 0.000 0.000 0.000 0.000 0.000 0.117 + 2 0.000 0.041 0.041 0.000 0.000 0.000 0.000 0.000 0.000 0.083 + 3 0.000 0.043 0.043 0.000 0.000 0.000 0.000 0.000 0.000 0.085 + 4 0.000 0.060 0.060 0.000 0.000 0.000 0.000 0.000 0.000 0.120 +tot 0.000 0.202 0.202 0.000 0.000 0.000 0.000 0.000 0.000 0.404 + +band 6 # energy 2.66252493 # occ. 1.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.000 0.047 0.047 0.000 0.000 0.000 0.000 0.000 0.000 0.095 + 2 0.000 0.046 0.046 0.000 0.000 0.000 0.000 0.000 0.000 0.092 + 3 0.000 0.051 0.051 0.000 0.000 0.000 0.000 0.000 0.000 0.102 + 4 0.000 0.052 0.052 0.000 0.000 0.000 0.000 0.000 0.000 0.104 +tot 0.000 0.196 0.196 0.000 0.000 0.000 0.000 0.000 0.000 0.392 + +band 7 # energy 4.09966661 # occ. 1.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.000 0.049 0.049 0.000 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0.000 0.019 0.019 0.046 0.000 0.000 0.000 0.000 0.000 0.083 +tot 0.002 0.086 0.086 0.210 0.000 0.000 0.000 0.000 0.000 0.385 + +band 7 # energy 3.84615863 # occ. 1.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.003 0.015 0.015 0.074 0.000 0.000 0.000 0.000 0.000 0.107 + 2 0.004 0.014 0.014 0.055 0.000 0.000 0.000 0.000 0.000 0.087 + 3 0.003 0.012 0.012 0.056 0.000 0.000 0.000 0.000 0.000 0.083 + 4 0.003 0.013 0.013 0.075 0.000 0.000 0.000 0.000 0.000 0.104 +tot 0.012 0.055 0.055 0.260 0.000 0.000 0.000 0.000 0.000 0.382 + +band 8 # energy 5.27195527 # occ. 1.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.000 0.054 0.054 0.000 0.000 0.000 0.000 0.000 0.000 0.108 + 2 0.000 0.053 0.053 0.000 0.000 0.000 0.000 0.000 0.000 0.107 + 3 0.000 0.054 0.054 0.000 0.000 0.000 0.000 0.000 0.000 0.108 + 4 0.000 0.055 0.055 0.000 0.000 0.000 0.000 0.000 0.000 0.110 +tot 0.000 0.216 0.216 0.000 0.000 0.000 0.000 0.000 0.000 0.432 + +band 9 # energy 8.22993304 # occ. 0.00000000 + 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3 0.059 0.035 0.035 0.033 0.000 0.000 0.000 0.000 0.000 0.162 + 4 0.000 0.005 0.005 0.007 0.000 0.000 0.000 0.000 0.000 0.016 +tot 0.122 0.079 0.079 0.064 0.000 0.000 0.000 0.000 0.000 0.344 + +band 12 # energy 8.63129931 # occ. 0.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.000 0.004 0.004 0.003 0.000 0.000 0.000 0.000 0.000 0.010 + 2 0.008 0.018 0.018 0.056 0.000 0.000 0.000 0.000 0.000 0.100 + 3 0.013 0.017 0.017 0.043 0.000 0.000 0.000 0.000 0.000 0.090 + 4 0.000 0.002 0.002 0.001 0.000 0.000 0.000 0.000 0.000 0.005 +tot 0.022 0.040 0.040 0.103 0.000 0.000 0.000 0.000 0.000 0.206 + +band 13 # energy 8.88790469 # occ. 0.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.023 0.013 0.013 0.057 0.000 0.000 0.000 0.000 0.000 0.105 + 2 0.010 0.003 0.003 0.013 0.000 0.000 0.000 0.000 0.000 0.029 + 3 0.003 0.004 0.004 0.017 0.000 0.000 0.000 0.000 0.000 0.029 + 4 0.015 0.017 0.017 0.058 0.000 0.000 0.000 0.000 0.000 0.107 +tot 0.051 0.037 0.037 0.145 0.000 0.000 0.000 0.000 0.000 0.270 + +band 14 # energy 10.83454001 # occ. 0.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.052 0.030 0.030 0.001 0.000 0.000 0.000 0.000 0.000 0.112 + 2 0.052 0.026 0.026 0.003 0.000 0.000 0.000 0.000 0.000 0.107 + 3 0.049 0.027 0.027 0.006 0.000 0.000 0.000 0.000 0.000 0.108 + 4 0.049 0.030 0.030 0.002 0.000 0.000 0.000 0.000 0.000 0.111 +tot 0.201 0.112 0.112 0.012 0.000 0.000 0.000 0.000 0.000 0.438 + + + k-point 12 : 0.25000000-0.50000000 0.37500000 weight = 0.04000000 + +band 1 # energy -3.94081772 # occ. 1.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.127 0.001 0.002 0.014 0.000 0.000 0.000 0.000 0.000 0.143 + 2 0.026 0.000 0.000 0.012 0.000 0.000 0.000 0.000 0.000 0.039 + 3 0.085 0.001 0.000 0.007 0.000 0.000 0.000 0.000 0.000 0.093 + 4 0.185 0.002 0.002 0.008 0.000 0.000 0.000 0.000 0.000 0.196 +tot 0.422 0.004 0.005 0.041 0.000 0.000 0.000 0.000 0.000 0.471 + +band 2 # energy -3.61993519 # occ. 1.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.090 0.001 0.002 0.002 0.000 0.000 0.000 0.000 0.000 0.096 + 2 0.185 0.002 0.004 0.003 0.000 0.000 0.000 0.000 0.000 0.195 + 3 0.127 0.002 0.005 0.009 0.000 0.000 0.000 0.000 0.000 0.143 + 4 0.033 0.000 0.003 0.009 0.000 0.000 0.000 0.000 0.000 0.045 +tot 0.435 0.005 0.015 0.024 0.000 0.000 0.000 0.000 0.000 0.479 + +band 3 # energy -1.21165160 # occ. 1.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.052 0.008 0.013 0.014 0.000 0.000 0.000 0.000 0.000 0.086 + 2 0.079 0.012 0.015 0.017 0.000 0.000 0.000 0.000 0.000 0.124 + 3 0.083 0.012 0.016 0.017 0.000 0.000 0.000 0.000 0.000 0.128 + 4 0.054 0.008 0.014 0.014 0.000 0.000 0.000 0.000 0.000 0.089 +tot 0.268 0.040 0.058 0.062 0.000 0.000 0.000 0.000 0.000 0.427 + +band 4 # energy -0.51773599 # occ. 1.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.103 0.009 0.003 0.027 0.000 0.000 0.000 0.000 0.000 0.141 + 2 0.083 0.005 0.001 0.022 0.000 0.000 0.000 0.000 0.000 0.110 + 3 0.078 0.005 0.001 0.023 0.000 0.000 0.000 0.000 0.000 0.107 + 4 0.100 0.009 0.002 0.028 0.000 0.000 0.000 0.000 0.000 0.139 +tot 0.363 0.028 0.006 0.100 0.000 0.000 0.000 0.000 0.000 0.497 + +band 5 # energy 1.95176914 # occ. 1.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.018 0.036 0.052 0.021 0.000 0.000 0.000 0.000 0.000 0.127 + 2 0.007 0.001 0.003 0.030 0.000 0.000 0.000 0.000 0.000 0.041 + 3 0.012 0.013 0.013 0.021 0.000 0.000 0.000 0.000 0.000 0.060 + 4 0.021 0.047 0.063 0.012 0.000 0.000 0.000 0.000 0.000 0.144 +tot 0.059 0.097 0.131 0.084 0.000 0.000 0.000 0.000 0.000 0.372 + +band 6 # energy 2.16399738 # occ. 1.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.005 0.029 0.011 0.014 0.000 0.000 0.000 0.000 0.000 0.059 + 2 0.016 0.054 0.059 0.005 0.000 0.000 0.000 0.000 0.000 0.135 + 3 0.011 0.042 0.053 0.015 0.000 0.000 0.000 0.000 0.000 0.120 + 4 0.001 0.018 0.003 0.024 0.000 0.000 0.000 0.000 0.000 0.046 +tot 0.033 0.143 0.126 0.057 0.000 0.000 0.000 0.000 0.000 0.360 + +band 7 # energy 2.69066629 # occ. 1.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.000 0.032 0.060 0.012 0.000 0.000 0.000 0.000 0.000 0.105 + 2 0.001 0.019 0.040 0.013 0.000 0.000 0.000 0.000 0.000 0.072 + 3 0.001 0.029 0.033 0.017 0.000 0.000 0.000 0.000 0.000 0.080 + 4 0.000 0.041 0.056 0.016 0.000 0.000 0.000 0.000 0.000 0.112 +tot 0.002 0.121 0.189 0.058 0.000 0.000 0.000 0.000 0.000 0.369 + +band 8 # energy 3.24580082 # occ. 1.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.001 0.046 0.010 0.026 0.000 0.000 0.000 0.000 0.000 0.083 + 2 0.000 0.068 0.030 0.025 0.000 0.000 0.000 0.000 0.000 0.123 + 3 0.000 0.059 0.033 0.020 0.000 0.000 0.000 0.000 0.000 0.112 + 4 0.001 0.038 0.012 0.021 0.000 0.000 0.000 0.000 0.000 0.072 +tot 0.002 0.211 0.085 0.092 0.000 0.000 0.000 0.000 0.000 0.390 + +band 9 # energy 7.33858085 # occ. -0.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.020 0.014 0.015 0.024 0.000 0.000 0.000 0.000 0.000 0.072 + 2 0.018 0.009 0.011 0.017 0.000 0.000 0.000 0.000 0.000 0.055 + 3 0.018 0.007 0.010 0.016 0.000 0.000 0.000 0.000 0.000 0.052 + 4 0.020 0.013 0.014 0.021 0.000 0.000 0.000 0.000 0.000 0.068 +tot 0.076 0.043 0.049 0.078 0.000 0.000 0.000 0.000 0.000 0.247 + +band 10 # energy 8.06557557 # occ. -0.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.032 0.004 0.018 0.010 0.000 0.000 0.000 0.000 0.000 0.063 + 2 0.013 0.005 0.007 0.009 0.000 0.000 0.000 0.000 0.000 0.033 + 3 0.009 0.007 0.005 0.015 0.000 0.000 0.000 0.000 0.000 0.036 + 4 0.030 0.006 0.015 0.014 0.000 0.000 0.000 0.000 0.000 0.066 +tot 0.084 0.022 0.044 0.049 0.000 0.000 0.000 0.000 0.000 0.199 + +band 11 # energy 8.42686210 # occ. 0.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.018 0.010 0.003 0.016 0.000 0.000 0.000 0.000 0.000 0.048 + 2 0.037 0.013 0.015 0.028 0.000 0.000 0.000 0.000 0.000 0.093 + 3 0.043 0.011 0.013 0.022 0.000 0.000 0.000 0.000 0.000 0.089 + 4 0.019 0.010 0.006 0.015 0.000 0.000 0.000 0.000 0.000 0.050 +tot 0.117 0.044 0.038 0.080 0.000 0.000 0.000 0.000 0.000 0.279 + +band 12 # energy 8.51108610 # occ. 0.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.017 0.017 0.017 0.010 0.000 0.000 0.000 0.000 0.000 0.062 + 2 0.018 0.016 0.021 0.005 0.000 0.000 0.000 0.000 0.000 0.059 + 3 0.013 0.017 0.021 0.007 0.000 0.000 0.000 0.000 0.000 0.058 + 4 0.015 0.016 0.014 0.010 0.000 0.000 0.000 0.000 0.000 0.056 +tot 0.063 0.066 0.074 0.032 0.000 0.000 0.000 0.000 0.000 0.235 + +band 13 # energy 11.08887742 # occ. 0.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.016 0.023 0.024 0.012 0.000 0.000 0.000 0.000 0.000 0.075 + 2 0.021 0.031 0.020 0.008 0.000 0.000 0.000 0.000 0.000 0.080 + 3 0.017 0.019 0.035 0.011 0.000 0.000 0.000 0.000 0.000 0.082 + 4 0.012 0.014 0.035 0.013 0.000 0.000 0.000 0.000 0.000 0.074 +tot 0.067 0.087 0.113 0.045 0.000 0.000 0.000 0.000 0.000 0.312 + +band 14 # energy 11.29036634 # occ. 0.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.010 0.023 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0.000 0.123 + 3 0.080 0.011 0.003 0.002 0.000 0.000 0.000 0.000 0.000 0.096 + 4 0.100 0.015 0.003 0.003 0.000 0.000 0.000 0.000 0.000 0.121 +tot 0.428 0.046 0.010 0.010 0.000 0.000 0.000 0.000 0.000 0.493 + +band 3 # energy -1.78082060 # occ. 1.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.107 0.018 0.002 0.004 0.000 0.000 0.000 0.000 0.000 0.131 + 2 0.113 0.018 0.004 0.002 0.000 0.000 0.000 0.000 0.000 0.136 + 3 0.075 0.025 0.004 0.002 0.000 0.000 0.000 0.000 0.000 0.107 + 4 0.075 0.025 0.003 0.004 0.000 0.000 0.000 0.000 0.000 0.107 +tot 0.370 0.085 0.012 0.012 0.000 0.000 0.000 0.000 0.000 0.480 + +band 4 # energy -1.40334470 # occ. 1.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.045 0.013 0.017 0.013 0.000 0.000 0.000 0.000 0.000 0.087 + 2 0.062 0.015 0.013 0.015 0.000 0.000 0.000 0.000 0.000 0.106 + 3 0.099 0.008 0.013 0.015 0.000 0.000 0.000 0.000 0.000 0.134 + 4 0.078 0.006 0.016 0.013 0.000 0.000 0.000 0.000 0.000 0.113 +tot 0.283 0.043 0.059 0.056 0.000 0.000 0.000 0.000 0.000 0.440 + +band 5 # energy 1.21194150 # occ. 1.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.000 0.022 0.030 0.030 0.000 0.000 0.000 0.000 0.000 0.081 + 2 0.000 0.021 0.028 0.025 0.000 0.000 0.000 0.000 0.000 0.074 + 3 0.000 0.021 0.027 0.027 0.000 0.000 0.000 0.000 0.000 0.076 + 4 0.000 0.022 0.028 0.032 0.000 0.000 0.000 0.000 0.000 0.083 +tot 0.000 0.086 0.113 0.114 0.000 0.000 0.000 0.000 0.000 0.314 + +band 6 # energy 2.01651206 # occ. 1.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.018 0.014 0.025 0.035 0.000 0.000 0.000 0.000 0.000 0.092 + 2 0.019 0.016 0.027 0.035 0.000 0.000 0.000 0.000 0.000 0.098 + 3 0.017 0.016 0.031 0.031 0.000 0.000 0.000 0.000 0.000 0.096 + 4 0.017 0.014 0.029 0.031 0.000 0.000 0.000 0.000 0.000 0.090 +tot 0.071 0.060 0.112 0.132 0.000 0.000 0.000 0.000 0.000 0.376 + +band 7 # energy 3.01718213 # occ. 1.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.000 0.001 0.048 0.036 0.000 0.000 0.000 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0.437 0.006 0.013 0.014 0.000 0.000 0.000 0.000 0.000 0.470 + +band 2 # energy -2.40042490 # occ. 1.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.098 0.000 0.002 0.017 0.000 0.000 0.000 0.000 0.000 0.117 + 2 0.115 0.000 0.003 0.018 0.000 0.000 0.000 0.000 0.000 0.136 + 3 0.107 0.000 0.003 0.020 0.000 0.000 0.000 0.000 0.000 0.130 + 4 0.091 0.000 0.002 0.018 0.000 0.000 0.000 0.000 0.000 0.111 +tot 0.411 0.000 0.009 0.073 0.000 0.000 0.000 0.000 0.000 0.494 + +band 3 # energy -2.16164577 # occ. 1.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.089 0.000 0.002 0.018 0.000 0.000 0.000 0.000 0.000 0.110 + 2 0.112 0.000 0.002 0.021 0.000 0.000 0.000 0.000 0.000 0.135 + 3 0.106 0.000 0.003 0.021 0.000 0.000 0.000 0.000 0.000 0.130 + 4 0.081 0.000 0.003 0.019 0.000 0.000 0.000 0.000 0.000 0.103 +tot 0.388 0.000 0.010 0.080 0.000 0.000 0.000 0.000 0.000 0.479 + +band 4 # energy -0.80715997 # occ. 1.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.062 0.016 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occ. 1.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.000 0.099 0.099 0.000 0.000 0.000 0.000 0.000 0.000 0.198 + 2 0.000 0.004 0.004 0.000 0.000 0.000 0.000 0.000 0.000 0.008 + 3 0.000 0.011 0.011 0.000 0.000 0.000 0.000 0.000 0.000 0.021 + 4 0.000 0.106 0.106 0.000 0.000 0.000 0.000 0.000 0.000 0.212 +tot 0.000 0.219 0.219 0.000 0.000 0.000 0.000 0.000 0.000 0.439 + +band 7 # energy 4.22698633 # occ. 1.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.000 0.010 0.010 0.000 0.000 0.000 0.000 0.000 0.000 0.020 + 2 0.000 0.100 0.100 0.000 0.000 0.000 0.000 0.000 0.000 0.200 + 3 0.000 0.094 0.094 0.000 0.000 0.000 0.000 0.000 0.000 0.188 + 4 0.000 0.003 0.003 0.000 0.000 0.000 0.000 0.000 0.000 0.007 +tot 0.000 0.207 0.207 0.000 0.000 0.000 0.000 0.000 0.000 0.414 + +band 8 # energy 4.33520408 # occ. 1.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.000 0.049 0.049 0.000 0.000 0.000 0.000 0.000 0.000 0.098 + 2 0.000 0.050 0.050 0.000 0.000 0.000 0.000 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0.132 0.000 0.000 0.000 0.000 0.000 0.303 + +band 11 # energy 9.42529341 # occ. 0.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.018 0.021 0.021 0.038 0.000 0.000 0.000 0.000 0.000 0.097 + 2 0.017 0.003 0.003 0.033 0.000 0.000 0.000 0.000 0.000 0.057 + 3 0.026 0.004 0.004 0.026 0.000 0.000 0.000 0.000 0.000 0.059 + 4 0.026 0.021 0.021 0.030 0.000 0.000 0.000 0.000 0.000 0.098 +tot 0.087 0.049 0.049 0.127 0.000 0.000 0.000 0.000 0.000 0.310 + +band 12 # energy 9.63315597 # occ. 0.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.062 0.001 0.001 0.032 0.000 0.000 0.000 0.000 0.000 0.095 + 2 0.074 0.000 0.000 0.035 0.000 0.000 0.000 0.000 0.000 0.109 + 3 0.067 0.000 0.000 0.043 0.000 0.000 0.000 0.000 0.000 0.110 + 4 0.057 0.001 0.001 0.038 0.000 0.000 0.000 0.000 0.000 0.097 +tot 0.259 0.002 0.002 0.147 0.000 0.000 0.000 0.000 0.000 0.410 + +band 13 # energy 9.68798938 # occ. 0.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.002 0.036 0.036 0.000 0.000 0.000 0.000 0.000 0.000 0.073 + 2 0.002 0.050 0.050 0.002 0.000 0.000 0.000 0.000 0.000 0.104 + 3 0.002 0.047 0.047 0.001 0.000 0.000 0.000 0.000 0.000 0.098 + 4 0.001 0.032 0.032 0.001 0.000 0.000 0.000 0.000 0.000 0.066 +tot 0.006 0.165 0.165 0.005 0.000 0.000 0.000 0.000 0.000 0.341 + +band 14 # energy 9.69596395 # occ. 0.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.000 0.002 0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.005 + 2 0.000 0.070 0.070 0.000 0.000 0.000 0.000 0.000 0.000 0.140 + 3 0.000 0.069 0.069 0.000 0.000 0.000 0.000 0.000 0.000 0.138 + 4 0.000 0.002 0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.004 +tot 0.000 0.143 0.143 0.000 0.000 0.000 0.000 0.000 0.000 0.286 + +# of k-points: 25 # of bands: 14 # of ions: 4 + + k-point 1 : 0.00000000 0.00000000 0.00000000 weight = 0.04000000 + +band 1 # energy -6.16709130 # occ. 1.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.110 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.110 + 2 0.099 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.099 + 3 0.104 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.104 + 4 0.115 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.115 +tot 0.429 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.430 + +band 2 # energy -3.96278173 # occ. 1.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.110 0.002 0.002 0.003 0.000 0.000 0.000 0.000 0.000 0.116 + 2 0.119 0.002 0.002 0.002 0.000 0.000 0.000 0.000 0.000 0.125 + 3 0.117 0.002 0.002 0.002 0.000 0.000 0.000 0.000 0.000 0.124 + 4 0.108 0.002 0.002 0.003 0.000 0.000 0.000 0.000 0.000 0.115 +tot 0.454 0.008 0.008 0.010 0.000 0.000 0.000 0.000 0.000 0.480 + +band 3 # energy -1.06889186 # occ. 1.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.047 0.015 0.015 0.016 0.000 0.000 0.000 0.000 0.000 0.093 + 2 0.052 0.014 0.014 0.015 0.000 0.000 0.000 0.000 0.000 0.096 + 3 0.049 0.016 0.016 0.016 0.000 0.000 0.000 0.000 0.000 0.097 + 4 0.045 0.017 0.017 0.017 0.000 0.000 0.000 0.000 0.000 0.094 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0.037 0.000 0.000 0.000 0.000 0.000 0.000 0.075 + 2 0.000 0.075 0.075 0.000 0.000 0.000 0.000 0.000 0.000 0.150 + 3 0.000 0.074 0.074 0.000 0.000 0.000 0.000 0.000 0.000 0.148 + 4 0.000 0.036 0.036 0.000 0.000 0.000 0.000 0.000 0.000 0.072 +tot 0.000 0.222 0.222 0.000 0.000 0.000 0.000 0.000 0.000 0.444 + +band 7 # energy 5.65297657 # occ. -0.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.000 0.000 0.000 0.118 0.000 0.000 0.000 0.000 0.000 0.118 + 2 0.000 0.000 0.000 0.104 0.000 0.000 0.000 0.000 0.000 0.104 + 3 0.000 0.000 0.000 0.099 0.000 0.000 0.000 0.000 0.000 0.099 + 4 0.000 0.000 0.000 0.113 0.000 0.000 0.000 0.000 0.000 0.113 +tot 0.000 0.000 0.000 0.434 0.000 0.000 0.000 0.000 0.000 0.435 + +band 8 # energy 5.88088648 # occ. -0.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.000 0.055 0.055 0.000 0.000 0.000 0.000 0.000 0.000 0.111 + 2 0.000 0.051 0.051 0.001 0.000 0.000 0.000 0.000 0.000 0.102 + 3 0.000 0.050 0.050 0.001 0.000 0.000 0.000 0.000 0.000 0.101 + 4 0.000 0.054 0.054 0.000 0.000 0.000 0.000 0.000 0.000 0.109 +tot 0.001 0.210 0.210 0.002 0.000 0.000 0.000 0.000 0.000 0.423 + +band 9 # energy 7.09997800 # occ. 0.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.099 0.005 0.005 0.002 0.000 0.000 0.000 0.000 0.000 0.111 + 2 0.089 0.001 0.001 0.003 0.000 0.000 0.000 0.000 0.000 0.095 + 3 0.090 0.003 0.003 0.004 0.000 0.000 0.000 0.000 0.000 0.101 + 4 0.100 0.009 0.009 0.002 0.000 0.000 0.000 0.000 0.000 0.120 +tot 0.378 0.019 0.019 0.010 0.000 0.000 0.000 0.000 0.000 0.427 + +band 10 # energy 8.11423759 # occ. 0.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.000 0.045 0.045 0.004 0.000 0.000 0.000 0.000 0.000 0.094 + 2 0.001 0.036 0.036 0.000 0.000 0.000 0.000 0.000 0.000 0.074 + 3 0.001 0.033 0.033 0.000 0.000 0.000 0.000 0.000 0.000 0.067 + 4 0.000 0.040 0.040 0.005 0.000 0.000 0.000 0.000 0.000 0.084 +tot 0.002 0.154 0.154 0.008 0.000 0.000 0.000 0.000 0.000 0.319 + +band 11 # energy 8.21732955 # occ. 0.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.000 0.000 0.000 0.095 0.000 0.000 0.000 0.000 0.000 0.095 + 2 0.000 0.002 0.002 0.058 0.000 0.000 0.000 0.000 0.000 0.062 + 3 0.000 0.002 0.002 0.053 0.000 0.000 0.000 0.000 0.000 0.057 + 4 0.000 0.000 0.000 0.092 0.000 0.000 0.000 0.000 0.000 0.092 +tot 0.000 0.004 0.004 0.298 0.000 0.000 0.000 0.000 0.000 0.307 + +band 12 # energy 8.36902092 # occ. 0.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.000 0.029 0.029 0.000 0.000 0.000 0.000 0.000 0.000 0.057 + 2 0.000 0.048 0.048 0.000 0.000 0.000 0.000 0.000 0.000 0.096 + 3 0.000 0.045 0.045 0.000 0.000 0.000 0.000 0.000 0.000 0.091 + 4 0.000 0.026 0.026 0.000 0.000 0.000 0.000 0.000 0.000 0.053 +tot 0.000 0.148 0.148 0.000 0.000 0.000 0.000 0.000 0.000 0.297 + +band 13 # energy 8.73233383 # occ. 0.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.176 0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.176 + 2 0.186 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.186 + 3 0.184 0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.185 + 4 0.174 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.174 +tot 0.720 0.000 0.000 0.002 0.000 0.000 0.000 0.000 0.000 0.722 + +band 14 # energy 8.91533567 # occ. 0.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.001 0.005 0.005 0.015 0.000 0.000 0.000 0.000 0.000 0.026 + 2 0.000 0.012 0.012 0.053 0.000 0.000 0.000 0.000 0.000 0.077 + 3 0.000 0.011 0.011 0.058 0.000 0.000 0.000 0.000 0.000 0.080 + 4 0.001 0.005 0.005 0.018 0.000 0.000 0.000 0.000 0.000 0.030 +tot 0.002 0.033 0.033 0.144 0.000 0.000 0.000 0.000 0.000 0.213 + + + k-point 2 : -0.50000000 0.25000000 0.25000000 weight = 0.04000000 + +band 1 # energy -5.39412680 # occ. 1.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.111 0.001 0.001 0.002 0.000 0.000 0.000 0.000 0.000 0.115 + 2 0.095 0.001 0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.099 + 3 0.102 0.001 0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.106 + 4 0.117 0.001 0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.121 +tot 0.425 0.005 0.005 0.006 0.000 0.000 0.000 0.000 0.000 0.441 + +band 2 # energy -3.55204829 # occ. 1.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.102 0.001 0.001 0.009 0.000 0.000 0.000 0.000 0.000 0.113 + 2 0.114 0.001 0.001 0.010 0.000 0.000 0.000 0.000 0.000 0.126 + 3 0.111 0.001 0.001 0.010 0.000 0.000 0.000 0.000 0.000 0.124 + 4 0.100 0.001 0.001 0.010 0.000 0.000 0.000 0.000 0.000 0.111 +tot 0.427 0.004 0.004 0.039 0.000 0.000 0.000 0.000 0.000 0.474 + +band 3 # energy -0.59047236 # occ. 1.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.077 0.008 0.008 0.020 0.000 0.000 0.000 0.000 0.000 0.113 + 2 0.083 0.008 0.008 0.018 0.000 0.000 0.000 0.000 0.000 0.118 + 3 0.078 0.010 0.010 0.019 0.000 0.000 0.000 0.000 0.000 0.117 + 4 0.072 0.010 0.010 0.021 0.000 0.000 0.000 0.000 0.000 0.112 +tot 0.311 0.035 0.035 0.078 0.000 0.000 0.000 0.000 0.000 0.459 + +band 4 # energy 1.83583001 # occ. 1.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.044 0.017 0.017 0.019 0.000 0.000 0.000 0.000 0.000 0.096 + 2 0.049 0.023 0.023 0.021 0.000 0.000 0.000 0.000 0.000 0.115 + 3 0.051 0.021 0.021 0.025 0.000 0.000 0.000 0.000 0.000 0.118 + 4 0.046 0.015 0.015 0.022 0.000 0.000 0.000 0.000 0.000 0.099 +tot 0.190 0.076 0.076 0.086 0.000 0.000 0.000 0.000 0.000 0.428 + +band 5 # energy 2.27375151 # occ. 1.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.014 0.026 0.026 0.030 0.000 0.000 0.000 0.000 0.000 0.096 + 2 0.010 0.020 0.020 0.029 0.000 0.000 0.000 0.000 0.000 0.080 + 3 0.009 0.022 0.022 0.027 0.000 0.000 0.000 0.000 0.000 0.080 + 4 0.014 0.027 0.027 0.029 0.000 0.000 0.000 0.000 0.000 0.097 +tot 0.048 0.095 0.095 0.115 0.000 0.000 0.000 0.000 0.000 0.353 + +band 6 # energy 3.35996318 # occ. 1.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.000 0.064 0.064 0.000 0.000 0.000 0.000 0.000 0.000 0.128 + 2 0.000 0.038 0.038 0.000 0.000 0.000 0.000 0.000 0.000 0.076 + 3 0.000 0.040 0.040 0.000 0.000 0.000 0.000 0.000 0.000 0.079 + 4 0.000 0.066 0.066 0.000 0.000 0.000 0.000 0.000 0.000 0.132 +tot 0.000 0.208 0.208 0.000 0.000 0.000 0.000 0.000 0.000 0.416 + +band 7 # energy 4.73277865 # occ. -0.01097305 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.000 0.044 0.044 0.000 0.000 0.000 0.000 0.000 0.000 0.089 + 2 0.000 0.066 0.066 0.000 0.000 0.000 0.000 0.000 0.000 0.132 + 3 0.000 0.065 0.065 0.000 0.000 0.000 0.000 0.000 0.000 0.130 + 4 0.000 0.043 0.043 0.000 0.000 0.000 0.000 0.000 0.000 0.087 +tot 0.000 0.219 0.219 0.000 0.000 0.000 0.000 0.000 0.000 0.438 + +band 8 # energy 5.00413009 # occ. -0.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.000 0.017 0.017 0.071 0.000 0.000 0.000 0.000 0.000 0.106 + 2 0.000 0.018 0.018 0.073 0.000 0.000 0.000 0.000 0.000 0.109 + 3 0.000 0.019 0.019 0.069 0.000 0.000 0.000 0.000 0.000 0.107 + 4 0.000 0.018 0.018 0.067 0.000 0.000 0.000 0.000 0.000 0.103 +tot 0.000 0.072 0.072 0.280 0.000 0.000 0.000 0.000 0.000 0.424 + +band 9 # energy 7.12933244 # occ. 0.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.042 0.002 0.002 0.029 0.000 0.000 0.000 0.000 0.000 0.075 + 2 0.015 0.001 0.001 0.016 0.000 0.000 0.000 0.000 0.000 0.033 + 3 0.015 0.001 0.001 0.020 0.000 0.000 0.000 0.000 0.000 0.036 + 4 0.042 0.001 0.001 0.034 0.000 0.000 0.000 0.000 0.000 0.079 +tot 0.114 0.005 0.005 0.099 0.000 0.000 0.000 0.000 0.000 0.223 + +band 10 # energy 7.59929327 # occ. 0.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.069 0.010 0.010 0.003 0.000 0.000 0.000 0.000 0.000 0.092 + 2 0.093 0.010 0.010 0.008 0.000 0.000 0.000 0.000 0.000 0.122 + 3 0.090 0.008 0.008 0.012 0.000 0.000 0.000 0.000 0.000 0.119 + 4 0.066 0.008 0.008 0.005 0.000 0.000 0.000 0.000 0.000 0.087 +tot 0.318 0.036 0.036 0.029 0.000 0.000 0.000 0.000 0.000 0.419 + +band 11 # energy 9.04062509 # occ. 0.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.000 0.014 0.014 0.049 0.000 0.000 0.000 0.000 0.000 0.077 + 2 0.000 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0.000 0.052 +tot 0.046 0.066 0.066 0.037 0.000 0.000 0.000 0.000 0.000 0.215 + +band 14 # energy 11.28848591 # occ. 0.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.030 0.023 0.023 0.026 0.000 0.000 0.000 0.000 0.000 0.102 + 2 0.027 0.020 0.020 0.023 0.000 0.000 0.000 0.000 0.000 0.090 + 3 0.030 0.018 0.018 0.025 0.000 0.000 0.000 0.000 0.000 0.090 + 4 0.032 0.021 0.021 0.027 0.000 0.000 0.000 0.000 0.000 0.100 +tot 0.119 0.081 0.081 0.101 0.000 0.000 0.000 0.000 0.000 0.381 + + + k-point 3 : 0.00000000 0.25000000 0.00000000 weight = 0.04000000 + +band 1 # energy -5.37816231 # occ. 1.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.108 0.002 0.002 0.001 0.000 0.000 0.000 0.000 0.000 0.112 + 2 0.097 0.001 0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.101 + 3 0.104 0.001 0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.107 + 4 0.114 0.002 0.002 0.001 0.000 0.000 0.000 0.000 0.000 0.119 +tot 0.422 0.006 0.006 0.005 0.000 0.000 0.000 0.000 0.000 0.439 + +band 2 # energy 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0.000 0.000 0.000 0.088 + 2 0.002 0.029 0.009 0.031 0.000 0.000 0.000 0.000 0.000 0.071 + 3 0.002 0.033 0.008 0.032 0.000 0.000 0.000 0.000 0.000 0.075 + 4 0.001 0.043 0.036 0.010 0.000 0.000 0.000 0.000 0.000 0.091 +tot 0.006 0.146 0.089 0.083 0.000 0.000 0.000 0.000 0.000 0.324 + +band 7 # energy 2.03402129 # occ. 1.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.004 0.014 0.001 0.017 0.000 0.000 0.000 0.000 0.000 0.036 + 2 0.005 0.067 0.039 0.020 0.000 0.000 0.000 0.000 0.000 0.130 + 3 0.004 0.063 0.042 0.022 0.000 0.000 0.000 0.000 0.000 0.131 + 4 0.003 0.013 0.000 0.018 0.000 0.000 0.000 0.000 0.000 0.035 +tot 0.017 0.157 0.081 0.078 0.000 0.000 0.000 0.000 0.000 0.333 + +band 8 # energy 4.36384007 # occ. 1.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.000 0.000 0.051 0.053 0.000 0.000 0.000 0.000 0.000 0.104 + 2 0.000 0.000 0.056 0.053 0.000 0.000 0.000 0.000 0.000 0.110 + 3 0.000 0.000 0.054 0.052 0.000 0.000 0.000 0.000 0.000 0.107 + 4 0.000 0.000 0.050 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0.000 0.000 0.124 +tot 0.427 0.016 0.015 0.006 0.000 0.000 0.000 0.000 0.000 0.464 + +band 2 # energy -2.05314623 # occ. 1.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.150 0.010 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.162 + 2 0.063 0.025 0.003 0.000 0.000 0.000 0.000 0.000 0.000 0.091 + 3 0.136 0.012 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.149 + 4 0.052 0.030 0.004 0.000 0.000 0.000 0.000 0.000 0.000 0.086 +tot 0.400 0.077 0.010 0.000 0.000 0.000 0.000 0.000 0.000 0.487 + +band 3 # energy -2.04151421 # occ. 1.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.071 0.029 0.004 0.000 0.000 0.000 0.000 0.000 0.000 0.105 + 2 0.133 0.008 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.142 + 3 0.043 0.026 0.004 0.000 0.000 0.000 0.000 0.000 0.000 0.072 + 4 0.152 0.014 0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.168 +tot 0.399 0.077 0.011 0.001 0.000 0.000 0.000 0.000 0.000 0.487 + +band 4 # energy -0.75029624 # occ. 1.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 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0.000 0.000 0.000 0.091 + 4 0.001 0.009 0.036 0.042 0.000 0.000 0.000 0.000 0.000 0.088 +tot 0.005 0.034 0.154 0.160 0.000 0.000 0.000 0.000 0.000 0.353 + +band 7 # energy 3.19492806 # occ. 1.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.015 0.015 0.018 0.048 0.000 0.000 0.000 0.000 0.000 0.097 + 2 0.017 0.018 0.020 0.051 0.000 0.000 0.000 0.000 0.000 0.105 + 3 0.016 0.018 0.016 0.054 0.000 0.000 0.000 0.000 0.000 0.104 + 4 0.015 0.015 0.015 0.052 0.000 0.000 0.000 0.000 0.000 0.097 +tot 0.063 0.066 0.069 0.205 0.000 0.000 0.000 0.000 0.000 0.403 + +band 8 # energy 4.54827581 # occ. 1.01472186 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.000 0.054 0.053 0.000 0.000 0.000 0.000 0.000 0.000 0.107 + 2 0.000 0.053 0.053 0.000 0.000 0.000 0.000 0.000 0.000 0.105 + 3 0.000 0.052 0.052 0.000 0.000 0.000 0.000 0.000 0.000 0.104 + 4 0.000 0.053 0.052 0.000 0.000 0.000 0.000 0.000 0.000 0.106 +tot 0.000 0.212 0.210 0.000 0.000 0.000 0.000 0.000 0.000 0.422 + +band 9 # energy 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0.000 0.000 0.000 0.000 0.109 + 4 0.060 0.020 0.014 0.014 0.000 0.000 0.000 0.000 0.000 0.108 +tot 0.254 0.074 0.051 0.054 0.000 0.000 0.000 0.000 0.000 0.432 + +band 4 # energy 2.58177103 # occ. 1.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.022 0.056 0.025 0.016 0.000 0.000 0.000 0.000 0.000 0.120 + 2 0.010 0.034 0.015 0.014 0.000 0.000 0.000 0.000 0.000 0.072 + 3 0.011 0.035 0.015 0.014 0.000 0.000 0.000 0.000 0.000 0.074 + 4 0.023 0.057 0.026 0.016 0.000 0.000 0.000 0.000 0.000 0.122 +tot 0.066 0.182 0.081 0.059 0.000 0.000 0.000 0.000 0.000 0.389 + +band 5 # energy 3.53750144 # occ. 1.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.051 0.050 0.006 0.001 0.000 0.000 0.000 0.000 0.000 0.108 + 2 0.067 0.072 0.002 0.002 0.000 0.000 0.000 0.000 0.000 0.143 + 3 0.068 0.070 0.001 0.003 0.000 0.000 0.000 0.000 0.000 0.143 + 4 0.051 0.049 0.005 0.002 0.000 0.000 0.000 0.000 0.000 0.107 +tot 0.238 0.241 0.014 0.008 0.000 0.000 0.000 0.000 0.000 0.501 + +band 6 # energy 4.39037442 # occ. 1.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.001 0.001 0.027 0.043 0.000 0.000 0.000 0.000 0.000 0.073 + 2 0.001 0.000 0.033 0.076 0.000 0.000 0.000 0.000 0.000 0.111 + 3 0.001 0.001 0.062 0.076 0.000 0.000 0.000 0.000 0.000 0.139 + 4 0.002 0.001 0.068 0.030 0.000 0.000 0.000 0.000 0.000 0.101 +tot 0.005 0.004 0.190 0.225 0.000 0.000 0.000 0.000 0.000 0.423 + +band 7 # energy 4.51022303 # occ. 1.00090855 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.001 0.001 0.086 0.057 0.000 0.000 0.000 0.000 0.000 0.145 + 2 0.000 0.000 0.018 0.063 0.000 0.000 0.000 0.000 0.000 0.081 + 3 0.000 0.000 0.020 0.037 0.000 0.000 0.000 0.000 0.000 0.058 + 4 0.001 0.000 0.012 0.110 0.000 0.000 0.000 0.000 0.000 0.123 +tot 0.002 0.002 0.135 0.267 0.000 0.000 0.000 0.000 0.000 0.407 + +band 8 # energy 4.52966755 # occ. 1.00453176 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.001 0.001 0.030 0.052 0.000 0.000 0.000 0.000 0.000 0.084 + 2 0.001 0.001 0.105 0.016 0.000 0.000 0.000 0.000 0.000 0.123 + 3 0.001 0.001 0.074 0.042 0.000 0.000 0.000 0.000 0.000 0.118 + 4 0.002 0.002 0.063 0.013 0.000 0.000 0.000 0.000 0.000 0.080 +tot 0.006 0.005 0.272 0.123 0.000 0.000 0.000 0.000 0.000 0.406 + +band 9 # energy 7.40543986 # occ. 0.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.015 0.056 0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.072 + 2 0.014 0.053 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.068 + 3 0.014 0.049 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.063 + 4 0.014 0.052 0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.067 +tot 0.057 0.210 0.001 0.002 0.000 0.000 0.000 0.000 0.000 0.270 + +band 10 # energy 8.08884770 # occ. 0.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.043 0.032 0.001 0.002 0.000 0.000 0.000 0.000 0.000 0.078 + 2 0.042 0.035 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.078 + 3 0.042 0.036 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.078 + 4 0.043 0.033 0.000 0.002 0.000 0.000 0.000 0.000 0.000 0.078 +tot 0.171 0.135 0.001 0.004 0.000 0.000 0.000 0.000 0.000 0.312 + +band 11 # energy 9.62902658 # occ. 0.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.011 0.011 0.024 0.051 0.000 0.000 0.000 0.000 0.000 0.097 + 2 0.023 0.022 0.000 0.006 0.000 0.000 0.000 0.000 0.000 0.051 + 3 0.020 0.026 0.005 0.002 0.000 0.000 0.000 0.000 0.000 0.053 + 4 0.010 0.011 0.030 0.043 0.000 0.000 0.000 0.000 0.000 0.095 +tot 0.063 0.070 0.060 0.103 0.000 0.000 0.000 0.000 0.000 0.295 + +band 12 # energy 9.82125313 # occ. 0.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.053 0.034 0.010 0.017 0.000 0.000 0.000 0.000 0.000 0.115 + 2 0.015 0.001 0.034 0.002 0.000 0.000 0.000 0.000 0.000 0.052 + 3 0.008 0.009 0.009 0.020 0.000 0.000 0.000 0.000 0.000 0.045 + 4 0.042 0.043 0.013 0.008 0.000 0.000 0.000 0.000 0.000 0.107 +tot 0.118 0.087 0.067 0.048 0.000 0.000 0.000 0.000 0.000 0.320 + +band 13 # energy 9.90378205 # occ. 0.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.026 0.019 0.006 0.013 0.000 0.000 0.000 0.000 0.000 0.064 + 2 0.046 0.036 0.019 0.018 0.000 0.000 0.000 0.000 0.000 0.119 + 3 0.055 0.026 0.023 0.007 0.000 0.000 0.000 0.000 0.000 0.110 + 4 0.034 0.010 0.010 0.001 0.000 0.000 0.000 0.000 0.000 0.056 +tot 0.160 0.091 0.057 0.040 0.000 0.000 0.000 0.000 0.000 0.348 + +band 14 # energy 9.99578700 # occ. 0.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.001 0.001 0.083 0.005 0.000 0.000 0.000 0.000 0.000 0.090 + 2 0.006 0.004 0.007 0.065 0.000 0.000 0.000 0.000 0.000 0.082 + 3 0.005 0.003 0.066 0.005 0.000 0.000 0.000 0.000 0.000 0.079 + 4 0.004 0.000 0.014 0.070 0.000 0.000 0.000 0.000 0.000 0.088 +tot 0.016 0.008 0.170 0.145 0.000 0.000 0.000 0.000 0.000 0.338 + + + k-point 25 : 0.00000000 0.16666667 0.16666667 weight = 0.04000000 + +band 1 # energy -5.69520329 # occ. 1.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.110 0.000 0.000 0.003 0.000 0.000 0.000 0.000 0.000 0.113 + 2 0.095 0.000 0.000 0.003 0.000 0.000 0.000 0.000 0.000 0.098 + 3 0.102 0.000 0.000 0.003 0.000 0.000 0.000 0.000 0.000 0.104 + 4 0.117 0.000 0.000 0.003 0.000 0.000 0.000 0.000 0.000 0.120 +tot 0.425 0.000 0.000 0.010 0.000 0.000 0.000 0.000 0.000 0.435 + +band 2 # energy -4.15152394 # occ. 1.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.104 0.003 0.003 0.002 0.000 0.000 0.000 0.000 0.000 0.112 + 2 0.116 0.003 0.003 0.001 0.000 0.000 0.000 0.000 0.000 0.124 + 3 0.112 0.004 0.004 0.002 0.000 0.000 0.000 0.000 0.000 0.121 + 4 0.099 0.003 0.003 0.002 0.000 0.000 0.000 0.000 0.000 0.108 +tot 0.432 0.014 0.014 0.007 0.000 0.000 0.000 0.000 0.000 0.465 + +band 3 # energy -0.15282309 # occ. 1.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.060 0.012 0.012 0.020 0.000 0.000 0.000 0.000 0.000 0.103 + 2 0.065 0.012 0.012 0.019 0.000 0.000 0.000 0.000 0.000 0.108 + 3 0.063 0.014 0.014 0.019 0.000 0.000 0.000 0.000 0.000 0.110 + 4 0.058 0.014 0.014 0.020 0.000 0.000 0.000 0.000 0.000 0.105 +tot 0.246 0.051 0.051 0.078 0.000 0.000 0.000 0.000 0.000 0.426 + +band 4 # energy 2.70155164 # occ. 1.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.016 0.017 0.017 0.038 0.000 0.000 0.000 0.000 0.000 0.088 + 2 0.019 0.018 0.018 0.045 0.000 0.000 0.000 0.000 0.000 0.099 + 3 0.018 0.018 0.018 0.048 0.000 0.000 0.000 0.000 0.000 0.101 + 4 0.016 0.017 0.017 0.041 0.000 0.000 0.000 0.000 0.000 0.090 +tot 0.069 0.069 0.069 0.171 0.000 0.000 0.000 0.000 0.000 0.379 + +band 5 # energy 3.58547719 # occ. 1.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.065 0.000 0.000 0.066 0.000 0.000 0.000 0.000 0.000 0.131 + 2 0.061 0.000 0.000 0.062 0.000 0.000 0.000 0.000 0.000 0.123 + 3 0.061 0.000 0.000 0.059 0.000 0.000 0.000 0.000 0.000 0.120 + 4 0.065 0.000 0.000 0.064 0.000 0.000 0.000 0.000 0.000 0.128 +tot 0.252 0.000 0.000 0.251 0.000 0.000 0.000 0.000 0.000 0.503 + +band 6 # energy 4.09318312 # occ. 1.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.000 0.101 0.101 0.000 0.000 0.000 0.000 0.000 0.000 0.201 + 2 0.000 0.003 0.003 0.000 0.000 0.000 0.000 0.000 0.000 0.006 + 3 0.000 0.009 0.009 0.000 0.000 0.000 0.000 0.000 0.000 0.018 + 4 0.000 0.107 0.107 0.000 0.000 0.000 0.000 0.000 0.000 0.214 +tot 0.000 0.220 0.220 0.000 0.000 0.000 0.000 0.000 0.000 0.439 + +band 7 # energy 4.46587296 # occ. 1.00000645 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.000 0.008 0.008 0.000 0.000 0.000 0.000 0.000 0.000 0.017 + 2 0.000 0.101 0.101 0.000 0.000 0.000 0.000 0.000 0.000 0.201 + 3 0.000 0.096 0.096 0.000 0.000 0.000 0.000 0.000 0.000 0.191 + 4 0.000 0.002 0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.005 +tot 0.000 0.207 0.207 0.000 0.000 0.000 0.000 0.000 0.000 0.414 + +band 8 # energy 4.61873496 # occ. 0.79947252 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.000 0.049 0.049 0.000 0.000 0.000 0.000 0.000 0.000 0.098 + 2 0.000 0.050 0.050 0.000 0.000 0.000 0.000 0.000 0.000 0.100 + 3 0.000 0.050 0.050 0.000 0.000 0.000 0.000 0.000 0.000 0.100 + 4 0.000 0.049 0.049 0.000 0.000 0.000 0.000 0.000 0.000 0.098 +tot 0.000 0.198 0.198 0.000 0.000 0.000 0.000 0.000 0.000 0.396 + +band 9 # energy 7.39744732 # occ. 0.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.017 0.000 0.000 0.065 0.000 0.000 0.000 0.000 0.000 0.082 + 2 0.012 0.000 0.000 0.043 0.000 0.000 0.000 0.000 0.000 0.056 + 3 0.013 0.000 0.000 0.040 0.000 0.000 0.000 0.000 0.000 0.053 + 4 0.019 0.000 0.000 0.061 0.000 0.000 0.000 0.000 0.000 0.080 +tot 0.061 0.000 0.000 0.209 0.000 0.000 0.000 0.000 0.000 0.270 + +band 10 # energy 8.02995059 # occ. 0.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.046 0.000 0.000 0.022 0.000 0.000 0.000 0.000 0.000 0.069 + 2 0.041 0.000 0.000 0.040 0.000 0.000 0.000 0.000 0.000 0.082 + 3 0.039 0.000 0.000 0.045 0.000 0.000 0.000 0.000 0.000 0.084 + 4 0.044 0.000 0.000 0.026 0.000 0.000 0.000 0.000 0.000 0.071 +tot 0.170 0.001 0.001 0.133 0.000 0.000 0.000 0.000 0.000 0.305 + +band 11 # energy 9.70270539 # occ. 0.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.019 0.020 0.020 0.039 0.000 0.000 0.000 0.000 0.000 0.098 + 2 0.016 0.004 0.004 0.033 0.000 0.000 0.000 0.000 0.000 0.057 + 3 0.026 0.004 0.004 0.025 0.000 0.000 0.000 0.000 0.000 0.059 + 4 0.028 0.020 0.020 0.031 0.000 0.000 0.000 0.000 0.000 0.099 +tot 0.089 0.048 0.048 0.128 0.000 0.000 0.000 0.000 0.000 0.313 + +band 12 # energy 9.90280656 # occ. 0.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.063 0.001 0.001 0.032 0.000 0.000 0.000 0.000 0.000 0.097 + 2 0.076 0.000 0.000 0.035 0.000 0.000 0.000 0.000 0.000 0.111 + 3 0.067 0.000 0.000 0.043 0.000 0.000 0.000 0.000 0.000 0.112 + 4 0.057 0.001 0.001 0.039 0.000 0.000 0.000 0.000 0.000 0.099 +tot 0.263 0.003 0.003 0.149 0.000 0.000 0.000 0.000 0.000 0.419 + +band 13 # energy 9.93752903 # occ. 0.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.000 0.002 0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.004 + 2 0.000 0.070 0.070 0.000 0.000 0.000 0.000 0.000 0.000 0.139 + 3 0.000 0.069 0.069 0.000 0.000 0.000 0.000 0.000 0.000 0.137 + 4 0.000 0.002 0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.003 +tot 0.000 0.142 0.142 0.000 0.000 0.000 0.000 0.000 0.000 0.283 + +band 14 # energy 9.96441826 # occ. 0.00000000 + +ion s py pz px dxy dyz dz2 dxz x2-y2 tot + 1 0.001 0.037 0.036 0.000 0.000 0.000 0.000 0.000 0.000 0.074 + 2 0.003 0.049 0.050 0.002 0.000 0.000 0.000 0.000 0.000 0.104 + 3 0.003 0.047 0.047 0.002 0.000 0.000 0.000 0.000 0.000 0.099 + 4 0.000 0.033 0.033 0.001 0.000 0.000 0.000 0.000 0.000 0.067 +tot 0.007 0.166 0.166 0.005 0.000 0.000 0.000 0.000 0.000 0.343 diff --git a/tests/test_procar.py b/tests/test_procar.py index 94fe6a1..9a3edbd 100644 --- a/tests/test_procar.py +++ b/tests/test_procar.py @@ -13,15 +13,110 @@ def test_procar(): """Test reading PROCAR file""" - procar = Procar(datapath / 'PROCAR') + procar = Procar(datapath / 'PROCAR', normalise=False) + + nb = procar.nbands + nk = procar.nkpts + + assert nb == 20 + assert nk == 47 assert procar.nion == 2 - assert procar.eigenvalues.shape == (1, 47, 20) - assert procar.kvecs.shape == (1, 47, 3) - assert procar.kweights.shape == (1, 47) - assert np.all(procar.kvecs[0][0] == 0.) - assert procar.occs.shape == (1, 47, 20) + assert procar.eigenvalues.shape == (1, nk, nb) + assert procar.kvecs.shape == (1, nk, 3) + assert procar.kweights.shape == (1, nk) + assert np.all(procar.kvecs[0][0] == 0.0) + assert procar.occs.shape == (1, nk, nb) + assert procar.proj_data[0, 0, 0, 0, 0] == 0.041 + assert procar.proj_data[0, 0, 0, 1, 0] == 0.678 + + assert (procar.get_projection([0], 'all').sum() != 618.2850603903657) # doesn't match before normalisation + + # After normalisation + procar.normalise_projs(procar.proj_data) + for nspin in range(procar.proj_data.shape[0]): + for nband in range(procar.proj_data.shape[1]): + for nkpt in range(procar.proj_data.shape[2]): + # either zero projection or normalised to 1: + assert any(np.isclose(procar.proj_data[nspin, nband, nkpt, :, :].sum(), x) for x in [0, 1]) + assert procar.get_projection([0], 'all').sum() == 618.2850603903657 assert procar.get_projection([0], ['s', 'px']).sum() == 124.10684519359549 - assert procar.get_projection([0], ['s']).sum() + procar.get_projection([0], 'px').sum() == 124.10684519359546 - assert procar.proj_names == ['s', 'py', 'pz', 'px', 'dxy', 'dyz', 'dz2', 'dxz', 'x2-y2'] + # assert individual s and px projections are same as sum above with both: + assert (procar.get_projection([0], ['s']).sum() + procar.get_projection([0], 'px').sum() == 124.10684519359546) + assert procar.proj_names == [ + 's', + 'py', + 'pz', + 'px', + 'dxy', + 'dyz', + 'dz2', + 'dxz', + 'x2-y2', + ] + assert not procar._is_soc + + # check projections behave as expected: + assert np.isclose( + procar.get_projection(list(range(procar.nion)), 'all').sum(), + np.sum(procar.proj_data), + ) + + # get number of procar.proj_data entries where [x, y, z, :, :].sum() == 0: (i.e. zero total projection on all + # atoms, happens for some bands (3 in this case) at high-symmetry kpoints due to orthogonal projections on + # spherical harmonics) + num_zero = np.sum([ + 1 for x in range(procar.proj_data.shape[0]) for y in range(procar.proj_data.shape[1]) + for z in range(procar.proj_data.shape[2]) + if np.isclose(procar.proj_data[x, y, z, :, :].sum(), 0) + ]) + assert np.isclose( + np.sum(procar.proj_data) + num_zero, + procar.nbands * procar.nkpts * procar.nspins, + ) + + # test weight_by_k: + assert np.isclose( + procar.get_projection(list(range(procar.nion)), 'all', weight_by_k=True).sum() * + (48 / 47) # because Gamma duplicated in this calc, so reduced to 47 of orig 48 kpoints. Either way, weights + # not meaningful in this case as it's a non-SCF BS calc, just testing weighting runs as expected + + num_zero / procar.nkpts, + procar.nbands * procar.nspins, + ) + + +def test_procar_soc(): + """Test reading PROCAR file""" + + procar = Procar(datapath / 'Si-project/Si_super_deformed_soc/PROCAR') + + assert procar.nion == 4 + assert procar.nkpts == 25 + assert procar.nspins == 1 + assert procar._is_soc + nb = procar.nbands + nk = procar.nkpts + assert procar.eigenvalues.shape == (1, nk, nb) + assert procar.kvecs.shape == (1, nk, 3) + assert procar.kweights.shape == (1, nk) + assert np.all(procar.kvecs[0][0] == 0.0) + assert procar.occs.shape == (1, nk, nb) + + +def test_procar_spin(): + """Test reading PROCAR file""" + + procar = Procar(datapath / 'Si-project/Si_super_deformed_spin/PROCAR') + + assert procar.nion == 4 + assert procar.nkpts == 25 + assert procar.nspins == 2 + assert not procar._is_soc + nb = procar.nbands + nk = procar.nkpts + assert procar.eigenvalues.shape == (2, nk, nb) + assert procar.kvecs.shape == (2, nk, 3) + assert procar.kweights.shape == (2, nk) + assert np.all(procar.kvecs[0][0] == 0.0) + assert procar.occs.shape == (2, nk, nb) From c42ac2534d0379bffe2006b23974360ce056ec16 Mon Sep 17 00:00:00 2001 From: alexsquires Date: Sun, 17 Sep 2023 22:38:49 +0100 Subject: [PATCH 7/9] Update README.md --- README.md | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/README.md b/README.md index 6904584..3fc6a76 100644 --- a/README.md +++ b/README.md @@ -13,11 +13,11 @@ path of the primitive cell. It was originally based on [PyVaspwfc](https://github.com/QijingZheng/VaspBandUnfolding) for reading VASP wavefunction outputs, with a notable improvement being that symmetry-breaking is properly accounted for by sampling necessary additional _k_-points and averaging accordingly. Documentation site -[here](https://smtg-ucl.github.io/easyunfold/)! +[here](https://smtg-bham.github.io/easyunfold/)! Our goal is to implement the band structure unfolding workflow in a robust and user-friendly software package. -Typical applications of band structure unfolding are the electronic structure analysis of defects, disorder, alloys, surfaces (and more), as illustrated in the example outputs below and [docs examples](https://smtg-ucl.github.io/easyunfold/examples.html). +Typical applications of band structure unfolding are the electronic structure analysis of defects, disorder, alloys, surfaces (and more), as illustrated in the example outputs below and [docs examples](https://smtg-bham.github.io/easyunfold/examples.html). For the methodology of supercell band unfolding, see [here](https://link.aps.org/doi/10.1103/PhysRevB.85.085201). @@ -50,11 +50,11 @@ In all cases, the supercell symmetry is lowered compared to the pristine primiti Hence, for a given _k_-point path in the primitive cell Brillouin Zone, additional _k_-points are required to be sampled for the supercell, and the extracted spectral weights need to be appropriately averaged to obtain the correct effective band structure (EBS). See the docs -[Theory](https://smtg-ucl.github.io/easyunfold/theory.html) page for more details. +[Theory](https://smtg-bham.github.io/easyunfold/theory.html) page for more details. -Please see the [documentation](https://smtg-ucl.github.io/easyunfold/) for guides and examples. +Please see the [documentation](https://smtg-bham.github.io/easyunfold/) for guides and examples. ## Installation From ed7de74ae4d335c46283792e0f098af1736867bb Mon Sep 17 00:00:00 2001 From: Sean Kavanagh Date: Mon, 23 Oct 2023 14:15:03 +0100 Subject: [PATCH 8/9] Add note to tutorial about primitive structure --- docs/tutorial.md | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/docs/tutorial.md b/docs/tutorial.md index 1c4fdc8..1531de3 100644 --- a/docs/tutorial.md +++ b/docs/tutorial.md @@ -32,6 +32,12 @@ Below is a guide for performing band structure unfolding when using VASP. ## Step 1 - Generate the _k_-point path for the primitive cell +In this step, we first generate the band structure _k_-point path we want to calculate. To do this, we use the prototype _high-symmetry primitive_ structure to get the corresponding _k_-point path. + +:::{note} +For disordered materials, this primitive cell should be the idealised primitive cell of the material (i.e. the primitive structure where all disordered sites have been set equal), not the SQS cell, and for defect supercells this should be the _primitive_ cell of the host compound, not the bulk supercell. +::: + This can be done by well-established packages such as [seekpath](https://www.materialscloud.org/work/tools/seekpath) or [sumo](https://github.com/SMTG-UCL/sumo). From 037c09a1748faa878a622bc617835b6f414545ee Mon Sep 17 00:00:00 2001 From: Sean Kavanagh Date: Mon, 23 Oct 2023 14:15:14 +0100 Subject: [PATCH 9/9] Update paper list --- README.md | 4 ++-- docs/index.md | 8 ++++---- 2 files changed, 6 insertions(+), 6 deletions(-) diff --git a/README.md b/README.md index 3fc6a76..8f70569 100644 --- a/README.md +++ b/README.md @@ -23,7 +23,7 @@ For the methodology of supercell band unfolding, see [here](https://link.aps.org/doi/10.1103/PhysRevB.85.085201). ### Example Outputs -Cs₂(Sn/Ti)Br₆ Vacancy-Ordered Perovskite Alloys | Oxygen Vacancy (*V*ₒ⁰) in MgO +[Cs₂(Sn/Ti)Br₆ Vacancy-Ordered Perovskite Alloys](https://doi.org/10.1021/acs.jpcc.3c05204) | Oxygen Vacancy (*V*ₒ⁰) in MgO :-------------------------:|:------------------------------------: | @@ -106,7 +106,7 @@ dependencies for using pre-commit hooks (`pre-commit`). We'll add papers that use `easyunfold` to this list as they come out! -- S. M. Liga & S. R. Kavanagh, A. Walsh, D. O. Scanlon and G. Konstantatos [_ChemRxiv_](https://chemrxiv.org/engage/chemrxiv/article-details/64f8f2c279853bbd783ef2b7) 2023 +- S. M. Liga & S. R. Kavanagh, A. Walsh, D. O. Scanlon and G. Konstantatos [_Journal of Physical Chemistry C_](https://doi.org/10.1021/acs.jpcc.3c05204) 2023 - Y. T. Huang & S. R. Kavanagh et al. [_Nature Communications_](https://www.nature.com/articles/s41467-022-32669-3) 2022 - A. T. J. Nicolson et al. [_Journal of the Americal Chemical Society_](https://doi.org/10.1021/jacs.2c13336) 2023 - Y. Wang & S. R. Kavanagh et al. [_Nature Photonics_](https://www.nature.com/articles/s41566-021-00950-4) 2022 (early version) diff --git a/docs/index.md b/docs/index.md index 6681cce..e888a74 100644 --- a/docs/index.md +++ b/docs/index.md @@ -22,9 +22,9 @@ For the methodology of supercell band unfolding, see [here](https://link.aps.org/doi/10.1103/PhysRevB.85.085201). ### Example Outputs -| Cs₂(Sn/Ti)Br₆ Vacancy-Ordered Perovskite Alloys | Oxygen Vacancy (*V*ₒ⁰) in MgO | -|:-----------------------------------------------------:|:---------------------------------------------------------------------------:| -| | | +| [Cs₂(Sn/Ti)Br₆ Vacancy-Ordered Perovskite Alloys](https://doi.org/10.1021/acs.jpcc.3c05204) | Oxygen Vacancy (*V*ₒ⁰) in MgO | +|:-------------------------------------------------------------------------------------------:|:---------------------------------------------------------------------------:| +| | | ## Usage @@ -57,7 +57,7 @@ averaged to obtain the correct effective band structure (EBS). See the docs We'll add papers that use `easyunfold` to this list as they come out! -- S. M. Liga & S. R. Kavanagh, A. Walsh, D. O. Scanlon and G. Konstantatos [_ChemRxiv_](https://chemrxiv.org/engage/chemrxiv/article-details/64f8f2c279853bbd783ef2b7) 2023 +- S. M. Liga & S. R. Kavanagh, A. Walsh, D. O. Scanlon and G. Konstantatos [_Journal of Physical Chemistry C_](https://doi.org/10.1021/acs.jpcc.3c05204) 2023 - Y. T. Huang & S. R. Kavanagh et al. [_Nature Communications_](https://www.nature.com/articles/s41467-022-32669-3) 2022 - A. T. J. Nicolson et al. [_Journal of the Americal Chemical Society_](https://doi.org/10.1021/jacs.2c13336) 2023 - Y. Wang & S. R. Kavanagh et al. [_Nature Photonics_](https://www.nature.com/articles/s41566-021-00950-4) 2022 (early version)