chore: add magnetization keywords to pwscf

Exabyte-io · Oct 22, 2023 · bb33d1c · bb33d1c
1 parent 6db20eb
commit bb33d1c
Showing 1 changed file with 2 additions and 0 deletions.
diff --git a/assets/espresso/pw_scf.j2.in b/assets/espresso/pw_scf.j2.in
@@ -22,6 +22,8 @@
     ecutrho = {{ cutoffs.density }}
     occupations = 'smearing'
     degauss = 0.005
+    nspin = {{ magnetization.nSpin }}
+    tot_magnetization = {{ magnetization.totalMagnetization }}
 /
 &ELECTRONS
     diagonalization = 'david'