Dear jia chen Please look carefully at this file YourQE/atomic_doc/pseudo-gen.pdf
HTH Giuseppe On Friday 11 May 2012 06:17:37 jia chen wrote: > Sorry, there is a mistake in the input in last email. The last line should > be > 3D 3 2 2.00 0.00 1.30 1.30 > Without this mistake, I am still not able to make a pseudopotential without > Errors in PS-KS equation. > > On Fri, May 11, 2012 at 12:12 AM, jia chen <jiachen at princeton.edu> wrote: > > Hello Everyone, > > > > I am trying to make a norm-conserving pseudopotential of Ti with sp > > semicore. But I kept getting "Errors in PS-KS equation" from ld1.x. I > > played around cutoffs a lot, but failed to find a way out. Following is > > my input file, any idea or comment will be appreciated. > > > > &input > > > > title='Ti', > > zed=22, > > rel=1, > > config='[ne] 3s2.0 3p6.0 3d2.0 4s2.0 4p0.0', > > iswitch=3, > > dft='pbe' > > > > / > > &inputp > > > > pseudotype=2, > > file_pseudopw='Ti.pbe-nc-tm.UPF', > > author='TM', > > lloc=2, > > nlcc=.true., > > tm=.true. > > > > / > > > > 5 > > 3S 1 0 2.00 0.00 1.00 1.00 > > 3P 2 1 6.00 0.00 1.20 1.20 > > 4S 4 0 2.00 0.00 1.30 1.30 > > 4P 5 1 0.00 0.00 1.80 1.80 > > 3D 3 2 1.00 0.00 1.30 1.30 > > > > > > -- > > Jia Chen -- ******************************************************** - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. ******************************************************** Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: <giuseppe.mattioli at ism.cnr.it>