1) Adjusted the threshold for the HP test to make it faster

2) Added a test for PHonon+U with USPP for an insulator
mbmkeffat · Dec 3, 2019 · 8070cab · 8070cab
1 parent a5df604
commit 8070cab
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Showing 17 changed files with 4,811 additions and 267 deletions.
diff --git a/test-suite/Makefile b/test-suite/Makefile
@@ -155,7 +155,7 @@ clean:
 		ph_*/dyna2F ph_*/elph.gamma* ph_*/gam.lines ph_*/lambda ph_*/lambda.dat \
 		ph_*/elph_dir ph_*/Al444.* ph_*/matdyn.modes ph_*/phonon.dos
 	@rm -rf ph_metal/aluminum.* ph_base/carbon.* ph_base/nickel.* ph_base/nickelpaw.* ph_base/silicon.* \
-	        ph_metal_us_U/iron.* 
+	        ph_U_metal_us/iron.* ph_U_insulator_us/bn.*
 # Cleaning HP final files
 	@rm -rf hp_*/HP hp_*/*hub* hp_*/*.xml hp_*/*.wfc* hp_*/*.save hp_*/*Hubbard_parameters*
 # Cleaning EPW final files

diff --git a/test-suite/README b/test-suite/README
@@ -315,11 +315,16 @@ The following features of the code are tested:
 - Calculation of phonon frequencies, phonon DOS, el-ph for a nonmagnetic metals, using NCPP
 
 ######################
-# ph_metal_us_U : Fe #
+# ph_U_metal_us : Fe #
 ######################
 The following features of the code are tested:
 - Calculation of phonon frequencies for a ferromagnetic metal, with Hubbard U
 
+##########################
+# ph_U_insulator_us : BN #
+##########################
+The following features of the code are tested:
+- Calculation of phonon frequencies for a nonmagnetic insulator, with frac. translations, with Hubbard U
 
 #################################################################################################
 # HP tests

diff --git a/test-suite/hp_insulator_paw_magn/CrI3.hp.in b/test-suite/hp_insulator_paw_magn/CrI3.hp.in
@@ -4,5 +4,5 @@
    nq1          = 1, 
    nq2          = 1, 
    nq3          = 1,
-   conv_thr_chi = 1.0d-4,
+   conv_thr_chi = 8.0d-3,
  /
diff --git a/test-suite/hp_insulator_paw_magn/benchmark.out.git.inp=CrI3.hp.in.args=3 b/test-suite/hp_insulator_paw_magn/benchmark.out.git.inp=CrI3.hp.in.args=3
@@ -4,8 +4,8 @@
                            Hubbard U parameters:
 
        site n.  type  label  spin  new_type  new_label  Hubbard U (eV)
-         1        1    Cr      1      1         Cr         4.1739
-         2        1    Cr      1      1         Cr         4.1739
+         1        1    Cr      1      1         Cr         4.1416
+         2        1    Cr      1      1         Cr         4.1416
 
   =-------------------------------------------------------------------=