Sightly different resutls for U=0 (???)

dceresoli · May 29, 2023 · 7b57212 · 7b57212
1 parent db7608b
commit 7b57212
Show file tree

Hide file tree

Showing 14 changed files with 4,816 additions and 1,083 deletions.
diff --git a/tests/Hubbard/7.2/CeO2-nmr-U0.out b/tests/Hubbard/7.2/CeO2-nmr-U0.out
diff --git a/tests/Hubbard/7.2/CeO2-nmr-U5.out b/tests/Hubbard/7.2/CeO2-nmr-U5.out
diff --git a/tests/Hubbard/7.2/CeO2-nmr.in b/tests/Hubbard/7.2/CeO2-nmr.in
@@ -0,0 +1,11 @@
+&inputgipaw
+        job = 'nmr'
+        prefix = 'ceo2'
+        tmp_dir = '/tmp/ceresoli/'
+        restart_mode = 'from_scratch'
+        diagonalization = 'cg'
+        verbosity = 'high'
+        q_gipaw = 0.01
+        spline_ps = .true.
+        use_nmr_macroscopic_shape = .true.
+/
diff --git a/tests/Hubbard/7.2/CeO2-scf-U0.in b/tests/Hubbard/7.2/CeO2-scf-U0.in
@@ -0,0 +1,35 @@
+&control
+    calculation = 'scf'
+    restart_mode = 'from_scratch'
+    prefix = 'ceo2'
+    pseudo_dir = './pseudo/'
+    outdir = '/tmp/ceresoli/'
+    tstress = .true.
+    tprnfor = .true.
+/
+&system
+    ibrav = 2
+    a = 5.409719944
+    nat = 3
+    ntyp = 2
+    ecutwfc = 120
+/
+&electrons
+    diagonalization = 'david'
+    conv_thr =  1e-8
+    diago_thr_init = 1e-4
+    mixing_beta = 0.2
+/
+
+ATOMIC_SPECIES
+Ce  0.000  Ce.pbe-tm-semi-dc-dipaw.UPF
+O   0.000  O.pbe-tm-gipaw-dc.UPF
+
+K_POINTS automatic
+4 4 4   0 0 0
+
+ATOMIC_POSITIONS alat
+Ce   0.00  0.00  0.00
+O    0.25  0.25  0.25
+O    0.75  0.75  0.75
+