Dear Yumin, try changing 5S 1 0 2.00 0.50 2.10 2.60 0.00 to 5S 1 0 2.00 0.00 2.10 2.60 0.00 (a value different from zero means that you are specifying the energy for an empty state, which is what you might want to do in order to add a second projector for the same state, in that case with charge=0) Hope this helps, Guido
On Mon, 15 Dec 2008, yumin qian wrote: >> >> Dear PWSCF users >> > I meet a problem in pseudo potential generation using the 'atomic' > package > I meet various problems such as > from run_pseudo : error # 1 > Errors in PS-KS equation > > > > from ld1_readin : error # 1 > unbound states must be empty > > > from ld1_readin : error # 1 > only one local channel > > > I think all of the problems arise from the wrong setting of > PseudoPotentialGenerationCards > my question is how to set this section to avoid this error .Is > there a general reference about the setting of this section ? > I look into the atomic_doc folder ,but I can not find the solution . > > this is my input file > &input > title='Sr', > zed=38.0, > rel=0, > iswitch=3, > rlderiv=2.50, > eminld=-4.0, > emaxld=4.0, > deld=0.02, > config='[Kr] 5s2 5p0', > dft='LDA' > / > &inputp > pseudotype=2, > lloc=0, > file_pseudopw='Sr_LDA_TM.UPF', > nlcc=.true., > tm=.true., > rcore=1.2, > rcloc=2.0 > / > 2 > 5P 2 1 0.00 0.00 2.20 3.40 0.00 > 5S 1 0 2.00 0.50 2.10 2.60 0.00 > ~ > > the output gives : > from ld1_readin : error # 1 > unbound states must be empty > > > Can anyone help me , many thanks. > > > > -- Guido Fratesi Dipartimento di Scienza dei Materiali Universita` degli Studi di Milano-Bicocca via Cozzi 53, 20125 Milano, Italy
