Hi Gironcoli & Fang, Thanks for your reply. I am facing some problem to generate the PP from the atomic code. here is my inputs. pseudotype=1 &input title='Na', zed=11.0, rel=1, config='[Ne] 3s1 3p0 3d-2', iswitch=3, dft='PBE' / &inputp pseudotype=1, file_pseudopw='Na.pbe-tm.UPF', author='ADC', lloc=2, tm=.true. zval=9.0 / 5 2S 1 0 2.00 0.00 1.50 1.80 0.0 3S 2 0 1.00 0.00 1.50 1.80 0.0 2P 2 1 6.00 0.00 1.50 2.00 0.0 3P 3 1 0.00 0.00 1.50 2.00 0.0 3D 3 2 -2.00 0.30 2.00 2.00 0.0
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from ld1_readin : error # 1 Two wavefunctions for the same l %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... pseudotype=2, &input title='Na', zed=11.0, rel=1, config='[Ne] 3s1 3p0 3d-2', iswitch=3, dft='PBE' / &inputp pseudotype=2, file_pseudopw='Na.pbe-tm.UPF', author='ADC', lloc=2, tm=.true. zval=9.0 / 5 2S 1 0 2.00 0.00 1.50 1.80 0.0 3S 2 0 1.00 0.00 1.50 1.80 0.0 2P 2 1 6.00 0.00 1.50 2.00 0.0 3P 3 1 0.00 0.00 1.50 2.00 0.0 3D 3 2 -2.00 0.30 2.00 2.00 0.0 WARNING! Expected number of nodes: 1= 2- 0- 1, number of nodes found: 2. Setting wfc to zero for this iteration. (This warning will only be printed once per wavefunction) %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from run_pseudo : error # 1 Errors in PS-KS equation %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... On 8/28/12, Stefano de Gironcoli <degironc at sissa.it> wrote: > Dear Ananya. > > If I remember correctly, in the ps-library distribution > <http://www.qe-forge.org/gf/project/pslibrary/frs/> > there is a Na US pseudopotential with s and p semicore states > > you can modify the input to make it NC (the US generation is actually a > 2-step process in which the NC version is generated first). > > It's probably going to be a hard pseudo. > > HTH > > stefano > > PS: please don't forget to include your affiliation in your posts. thanks > > - > Stefano de Gironcoli > SISSA and DEMOCRITOS > > On 08/28/2012 08:03 AM, Yue-Wen Fang wrote: >> May be you can generate the pp using ld1.x and test it by yourself. But >> it >> not very simple >> >> Y.-W. Fang >> >> >> 2012/8/28 Ananya Mondal <ananyamondol3 at gmail.com> >> >>> Including s and p semicore states in valence. >>> >>> On 8/27/12, Ananya mondal <ananyamondol3 at gmail.com> wrote: >>>> Dear quantum-espresso users, >>>> I'm looking for a PBE type Norm-conserving Troullier Martins >>>> pseudopotential pseudopotential for Sodium. >>>> Thanks >>>> Ananya >>>> >>> _______________________________________________ >>> Pw_forum mailing list >>> Pw_forum at pwscf.org >>> http://www.democritos.it/mailman/listinfo/pw_forum >>> >> >> >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum > >