try increasing the parameter rmatch_augfun to avoid the crash. i had to increase it to 1.79 to complete the run. as always, you'll have to test the resulting PP carefully.
regards, carsten On 04/20/2015 05:52 PM, TIMOTHY UTO wrote: > please am trying to generate PP for one of the example in the input obtain > and it was giving me an error message after running for some time > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > task # 0 > from new_paw_hamiltonian : error # 1 > negative rho > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > the input file is shown below > &input > title='Si' > !prefix='Si/ld1', > zed=14, > config='[Ne] 3s2 3p2 3d-2' > iswitch=3, > dft='PBE' > nld=3, > eminld=-4, > emaxld=4, > deld=0.01d0, > rlderiv=1.85, > / > &inputp > pseudotype=3, > nlcc=.true., > new_core_ps = .true. > rcore=1.2 > lloc=2, > file_pseudopw='Si.pbe-paw_kj.UPF' > zval=4 > lpaw=.true. > lnc2paw=.false. > which_augfun ='BESSEL' > rmatch_augfun= 1.40 > author='"Lorenzo Paulatto" <[email protected]>' > tm=.true. > !bessel_vloc=.true. > !file_screen='Si/ld1.scr' > !lgipaw_reconstruction=.true. > !nX n l occ nrg rmin rcut > / > 5 > 3S 1 0 2.00 0.00 1.50 1.80 > 3S 1 0 0.00 2.00 1.50 1.80 > 3P 2 1 2.00 0.00 1.50 1.80 > 3P 2 1 0.00 2.00 1.50 1.80 > 3D 3 2 -2.00 0.20 1.65 1.65 > > Uto timothy > phd candidate UI > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Carsten Fortmann Scientific Software Developer QuantumWise A/S Lersø Parkalle 2100 Copenhagen Denmark Phone: +45 699 01 888 Fax: +45 698 02 801 skype: carsten.fortmann _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
