diff --git a/tests/DMandEnergyAndForces/mgmol.cfg b/tests/DMandEnergyAndForces/mgmol.cfg index 5278f40b..e7712706 100644 --- a/tests/DMandEnergyAndForces/mgmol.cfg +++ b/tests/DMandEnergyAndForces/mgmol.cfg @@ -2,16 +2,16 @@ verbosity=2 xcFunctional=LDA FDtype=4th [Mesh] -nx=64 -ny=64 -nz=64 +nx=48 +ny=48 +nz=48 [Domain] -ox=-6. -oy=-6. -oz=-6. -lx=12. -ly=12. -lz=12. +ox=-4.5 +oy=-4.5 +oz=-4.5 +lx=9. +ly=9. +lz=9. [Potentials] pseudopotential=pseudo.N_ONCVPSP_LDA [Run] diff --git a/tests/EnergyAndForces/mgmol.cfg b/tests/EnergyAndForces/mgmol.cfg index cf23889e..d1299db9 100644 --- a/tests/EnergyAndForces/mgmol.cfg +++ b/tests/EnergyAndForces/mgmol.cfg @@ -2,16 +2,16 @@ verbosity=1 xcFunctional=LDA FDtype=Mehrstellen [Mesh] -nx=64 -ny=64 -nz=64 +nx=48 +ny=48 +nz=48 [Domain] -ox=-6. -oy=-6. -oz=-6. -lx=12. -ly=12. -lz=12. +ox=-4.5 +oy=-4.5 +oz=-4.5 +lx=9. +ly=9. +lz=9. [Potentials] pseudopotential=pseudo.N_ONCVPSP_LDA [Run] diff --git a/tests/RestartEnergyAndForces/h2o.xyz b/tests/RestartEnergyAndForces/h2o.xyz index cdc906f6..d5171c8b 100644 --- a/tests/RestartEnergyAndForces/h2o.xyz +++ b/tests/RestartEnergyAndForces/h2o.xyz @@ -1,6 +1,6 @@ 3 -https://pubchem.ncbi.nlm.nih.gov/compound/Water -O 2.5369 -0.1550 0.0 -H 3.0739 0.1550 0.0 -H 2.0000 0.1550 0.0 + +O 0.00 0.00 0.00 +H -0.76 0.59 0.00 +H 0.76 0.59 0.00 diff --git a/tests/RestartEnergyAndForces/mgmol.cfg b/tests/RestartEnergyAndForces/mgmol.cfg index e590f810..b96f3d9c 100644 --- a/tests/RestartEnergyAndForces/mgmol.cfg +++ b/tests/RestartEnergyAndForces/mgmol.cfg @@ -2,16 +2,16 @@ verbosity=2 xcFunctional=PBE FDtype=4th [Mesh] -nx=64 -ny=64 -nz=64 +nx=48 +ny=48 +nz=48 [Domain] -ox=-3.4 -oy=-6.4 -oz=-6.4 -lx=12.8 -ly=12.8 -lz=12.8 +ox=-4.5 +oy=-4.5 +oz=-4.5 +lx=9. +ly=9. +lz=9. [Potentials] pseudopotential=pseudo.O_ONCV_PBE_SG15 pseudopotential=pseudo.H_ONCV_PBE_SG15 diff --git a/tests/RestartEnergyAndForces/restart.cfg b/tests/RestartEnergyAndForces/restart.cfg index 99bc77d8..280778e9 100644 --- a/tests/RestartEnergyAndForces/restart.cfg +++ b/tests/RestartEnergyAndForces/restart.cfg @@ -2,16 +2,16 @@ verbosity=2 xcFunctional=PBE FDtype=4th [Mesh] -nx=64 -ny=64 -nz=64 +nx=48 +ny=48 +nz=48 [Domain] -ox=-3.4 -oy=-6.4 -oz=-6.4 -lx=12.8 -ly=12.8 -lz=12.8 +ox=-4.5 +oy=-4.5 +oz=-4.5 +lx=9. +ly=9. +lz=9. [Potentials] pseudopotential=pseudo.O_ONCV_PBE_SG15 pseudopotential=pseudo.H_ONCV_PBE_SG15