diff --git a/tests/CMakeLists.txt b/tests/CMakeLists.txt index c658d1f5179183d38154454d8762c258b5c22cf8..95e0fc37a5711060291280f7132ffc5633e0c7aa 100644 --- a/tests/CMakeLists.txt +++ b/tests/CMakeLists.txt @@ -1,7 +1,7 @@ enable_testing() -set(Testdirs CuBulk CuBulkXML Fe_1l Fe-Atom CuBand CuBandXML CuDOS CuDOSXML Fe_bct_LO Fe_bct NiO_ldau PTO Fe_fcc) -set(Testdirs_INVS CuBulk CuBulkXML Fe_1l Fe-Atom CuBand CuBandXML CuDOS CuDOSXML) +set(Testdirs CuBulk CuBulkXML Fe_1l Fe_1lXML Fe-Atom CuBand CuBandXML CuDOS CuDOSXML Fe_bct_LO Fe_bct NiO_ldau PTO Fe_fcc) +set(Testdirs_INVS CuBulk CuBulkXML Fe_1l Fe_1lXML Fe-Atom CuBand CuBandXML CuDOS CuDOSXML) set(Testdirs_SOC Bi2Te3 Fe_1l_SOC PTO-SOC Fe_bct_SOC) #The serial tests diff --git a/tests/tests/Fe_1l/test.desc b/tests/tests/Fe_1l/test.desc index f35b44a65a57cb4a448df743bc99609f6b8cc2f9..81a8b404ddef1bcf47a346ac020a56fdd8445f5d 100644 --- a/tests/tests/Fe_1l/test.desc +++ b/tests/tests/Fe_1l/test.desc @@ -1,7 +1,7 @@ $test_name="Fleur Fe Monolayer"; $test_code="Fleur"; %test_requirements=("SOC",0); -$test_stages=2; +$test_stages=1; $test_desc=< 1 -0.21189 -0.22276 -0.27582 -0.24757 change: TTTT skiplo: 0 + vacuum parameter= -0.22738 change: T second vacuum= -0.22738 + energy parameters for window 1 spin 2 mix= 1.000000 + atom s p d f + --> 1 -0.19368 -0.18712 -0.16807 -0.17348 change: TTTT skiplo: 0 + vacuum parameter= -0.19223 change: T second vacuum= -0.19223 diff --git a/tests/tests/Fe_1lXML/files/inp.xml b/tests/tests/Fe_1lXML/files/inp.xml new file mode 100644 index 0000000000000000000000000000000000000000..beb05e210faa03a5aa060d6e2a9af7d06ee13149 --- /dev/null +++ b/tests/tests/Fe_1lXML/files/inp.xml @@ -0,0 +1,48 @@ + + + + Fe Monolayer Ag lattice constant + + + + + + + + + + + + + + + + + + 5.458864500000 + + + + + + + + + + + + + + .000000000000 .000000000000 .000000000000 + + + + + + + + + + + + diff --git a/tests/tests/Fe_1lXML/files/sym.out b/tests/tests/Fe_1lXML/files/sym.out new file mode 100644 index 0000000000000000000000000000000000000000..cc581bf45e354a3a5e34bd2a574dee17f6fa0998 --- /dev/null +++ b/tests/tests/Fe_1lXML/files/sym.out @@ -0,0 +1,9 @@ + 2 1 T ! nop,nop2,symor +! 1 + 1 0 0 0.00000 + 0 1 0 0.00000 + 0 0 1 0.00000 +! 2 + -1 0 0 0.00000 + 0 -1 0 0.00000 + 0 0 -1 0.00000 diff --git a/tests/tests/Fe_1lXML/test.desc b/tests/tests/Fe_1lXML/test.desc new file mode 100644 index 0000000000000000000000000000000000000000..2a10af7fae94c6ada730c2cab2f440da395b9ae4 --- /dev/null +++ b/tests/tests/Fe_1lXML/test.desc @@ -0,0 +1,9 @@ +$test_name="Fleur Fe Monolayer"; +$test_code="Fleur"; +%test_requirements=("SOC",0); +$test_stages=1; +$test_desc=<