print missing emin in non-collinear calculations

mailhexu · Apr 5, 2024 · e7eb4a2 · e7eb4a2
1 parent 68ecf7c
commit e7eb4a2
Show file tree

Hide file tree

Showing 3 changed files with 3 additions and 2 deletions.
diff --git a/TB2J/__init__.py b/TB2J/__init__.py
@@ -1 +1 @@
-__version__ = "0.8.2.4"
+__version__ = "0.8.2.5"
diff --git a/TB2J/exchange.py b/TB2J/exchange.py
@@ -144,6 +144,7 @@ def _prepare_Jorb_file(self):
 
     def _adjust_emin(self):
         self.emin = self.G.find_energy_ingap(rbound=self.efermi - 5.0) - self.efermi
+        print(f"A gap is found at {self.emin}, set emin to it.")
 
     def set_tbmodels(self, tbmodels):
         pass

diff --git a/setup.py b/setup.py
@@ -1,7 +1,7 @@
 #!/usr/bin/env python
 from setuptools import setup, find_packages
 
-__version__ = "0.8.2.4"
+__version__ = "0.8.2.5"
 
 long_description = """TB2J is a Python package aimed to compute automatically the magnetic interactions (superexchange  and Dzyaloshinskii-Moriya) between atoms of magnetic crystals from DFT Hamiltonian based on Wannier functions or Linear combination of atomic orbitals. It uses the Green's function method and take the local rigid spin rotation as a perturbation. The package can take the output from Wannier90, which is interfaced with many density functional theory codes or from codes based on localised orbitals. A minimal user input is needed, which allows for an easily integration into a high-throughput workflows. """