diff --git a/tests/LIBTEST/libvori/TEST_FILES b/tests/LIBTEST/libvori/TEST_FILES index 3063f3049b..c65a7442a3 100644 --- a/tests/LIBTEST/libvori/TEST_FILES +++ b/tests/LIBTEST/libvori/TEST_FILES @@ -1 +1,2 @@ test_01.inp 0 +test_02.inp 0 diff --git a/tests/LIBTEST/libvori/test_02.inp b/tests/LIBTEST/libvori/test_02.inp new file mode 100644 index 0000000000..f7b5130783 --- /dev/null +++ b/tests/LIBTEST/libvori/test_02.inp @@ -0,0 +1,84 @@ +&GLOBAL + PROJECT libvori_test_02 + RUN_TYPE md + PRINT_LEVEL medium +&END GLOBAL + +&MOTION + &MD + COMVEL_TOL 1.0E-4 + ENSEMBLE nve + STEPS 3 + TEMPERATURE [K] 300.0 + TIMESTEP [fs] 0.50 + &END MD +&END MOTION + +&FORCE_EVAL + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + CUTOFF 320 + &END MGRID + + &QS + EPS_DEFAULT 1.0E-12 + &END QS + + &SCF + SCF_GUESS atomic + MAX_SCF 30 + EPS_SCF 1.0E-7 + &PRINT + &RESTART + &EACH + MD 0 + &END EACH + &END RESTART + &END PRINT + &END SCF + + &PRINT + &VORONOI + SANITY_CHECK + OUTPUT_EMP + REFINEMENT_FACTOR 1 + &END VORONOI + &END PRINT + + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END DFT + + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + &END CELL + + &COORD +O -2.05324 0.38067 -0.16312 +H -1.33100 0.89052 0.28284 +H -1.82503 -0.56850 0.00122 +O 1.30380 0.61328 0.87127 +H 1.45893 -0.19270 0.31516 +H 1.53008 1.37137 0.27775 + &END COORD + + &KIND H + BASIS_SET SZV-MOLOPT-SR-GTH + POTENTIAL GTH-PBE-q1 + VDW_RADIUS 1.20 + &END KIND + + &KIND O + BASIS_SET SZV-MOLOPT-SR-GTH + POTENTIAL GTH-PBE-q6 + &END KIND + + &END SUBSYS +&END FORCE_EVAL +