Update tests/data/lattice_ibrav0_cell_parameters_int.in

Co-authored-by: Sebastiaan Huber <[email protected]>
aiidateam · Oct 17, 2023 · 7bfbbe5 · 7bfbbe5
1 parent b2a5657
commit 7bfbbe5
Showing 1 changed file with 8 additions and 32 deletions.
diff --git a/tests/data/lattice_ibrav0_cell_parameters_int.in b/tests/data/lattice_ibrav0_cell_parameters_int.in
@@ -1,36 +1,12 @@
 &control
-    outdir = './out_nacl'
-    prefix = 'nacl'
-    calculation = 'scf'
-    tprnfor = .true.
-    tstress = .true.
-    pseudo_dir = './pseudo/'
- /
- &system
-    ibrav = 0
-    nat = 8
-    ntyp = 2
-    ecutwfc = 70.0
- /
- &electrons
-    diagonalization = 'david'
-    conv_thr = 1.0d-9
- /
+ calculation = 'scf'
+/
 ATOMIC_SPECIES
- Na  22.98976928 Na.paw.z_9.ld1.psl.v1.0.0-low.upf
- Cl  35.453      Cl.pbe-n-rrkjus_psl.1.0.0.UPF
+ Na  22.99 Na.upf
 ATOMIC_POSITIONS crystal
- Na   0.0000000000000000  0.0000000000000000  0.0000000000000000
- Na   0.0000000000000000  0.5000000000000000  0.5000000000000000
- Na   0.5000000000000000  0.0000000000000000  0.5000000000000000
- Na   0.5000000000000000  0.5000000000000000  0.0000000000000000
- Cl   0.5000000000000000  0.5000000000000000  0.5000000000000000
- Cl   0.5000000000000000  0.0000000000000000  0.0000000000000000
- Cl   0.0000000000000000  0.5000000000000000  0.0000000000000000
- Cl   0.0000000000000000  0.0000000000000000  0.5000000000000000
+ Na   0.0  0.0  0.0
 CELL_PARAMETERS angstrom
- 5.6903014761756712 0 0
- 0 5.6903014761756712 0
- 0 0 5.6903014761756712
-K_POINTS automatic
-8 8 8 1 1 1
+ 5.7 0 0
+ 0 5.7 0
+ 0 0 5.7
+K_POINTS gamma