diff --git a/examples/2-pyridone/2-pyridone.cfg b/examples/2-pyridone/2-pyridone.cfg index 82457d9b..23f53496 100644 --- a/examples/2-pyridone/2-pyridone.cfg +++ b/examples/2-pyridone/2-pyridone.cfg @@ -1,5 +1,6 @@ verbosity=1 xcFunctional=PBE +FDtype=4th [Mesh] nx=128 ny=128 @@ -12,30 +13,17 @@ lx=24. ly=24. lz=12. [Potentials] -pseudopotential=pseudo.N_soft_pbe -pseudopotential=pseudo.O_pbe -pseudopotential=pseudo.C_pbe -pseudopotential=pseudo.H_pbe -[Poisson] -solver=MG -max_steps_initial=10 -max_steps=10 -bcx=periodic -bcy=periodic -bcz=periodic +pseudopotential=pseudo.N_ONCV_PBE_SG15 +pseudopotential=pseudo.O_ONCV_PBE_SG15 +pseudopotential=pseudo.C_ONCV_PBE_SG15 +pseudopotential=pseudo.H_ONCV_PBE_SG15 [Run] type=QUENCH [Quench] -step_length=1.5 max_steps=200 atol=1.e-7 -num_lin_iterations=2 -ortho_freq=20 -interval_print_residual=10 [Orbitals] initial_type=Gaussian initial_width=1.5 -[ProjectedMatrices] -solver=exact -[Restart] -output_type=single_file +[Poisson] +FDtype=4th diff --git a/examples/2-pyridone/README b/examples/2-pyridone/README index 351b7012..663f5855 100644 --- a/examples/2-pyridone/README +++ b/examples/2-pyridone/README @@ -1,6 +1,6 @@ -ln -s ../../potentials/pseudo.N_soft_pbe -ln -s ../../potentials/pseudo.O_pbe -ln -s ../../potentials/pseudo.C_pbe -ln -s ../../potentials/pseudo.H_pbe +ln -s ../../potentials/pseudo.N_ONCV_PBE_SG15 +ln -s ../../potentials/pseudo.O_ONCV_PBE_SG15 +ln -s ../../potentials/pseudo.C_ONCV_PBE_SG15 +ln -s ../../potentials/pseudo.H_ONCV_PBE_SG15 -srun -ppdebug -n32 /nfs/tmp2/jeanluc/SVN/MGmol/mgmol/branches/bin/mgmol-pel -c 2-pyridone.cfg -l lrs.in -i coords.in +srun -ppdebug -n32 mgmol-opt -c 2-pyridone.cfg -l lrs.in -i coords.in diff --git a/examples/2-pyridone/coords.in b/examples/2-pyridone/coords.in index 911b5cdf..390ff902 100644 --- a/examples/2-pyridone/coords.in +++ b/examples/2-pyridone/coords.in @@ -1,13 +1,12 @@ -N1 1 10.0818 7.9149 6. 1 -O1 2 14.2787 7.9126 6. 1 -C1 3 7.9625 9.1867 6. 0 -C2 3 7.8388 11.8070 6. 0 -C3 3 10.1050 13.1610 6. 0 -C4 3 12.3830 11.8680 6. 0 -C5 3 12.2810 9.2255 6. 0 -H1 4 6.2219 8.0878 6. 1 -H2 4 6.0028 12.7142 6. 1 -H3 4 10.0754 15.2192 6. 1 -H4 4 14.2295 12.7482 6. 1 -H5 4 10.2332 6.0038 6. 1 - +N1 1 10.0818 7.9149 6. +O1 2 14.2787 7.9126 6. +C1 3 7.9625 9.1867 6. +C2 3 7.8388 11.8070 6. +C3 3 10.1050 13.1610 6. +C4 3 12.3830 11.8680 6. +C5 3 12.2810 9.2255 6. +H1 4 6.2219 8.0878 6. +H2 4 6.0028 12.7142 6. +H3 4 10.0754 15.2192 6. +H4 4 14.2295 12.7482 6. +H5 4 10.2332 6.0038 6.