Dear Cheng-chau Chiu You can find the input file below, among many others, here:
http://qe-forge.org/projects/pslibrary HTH Giuseppe cat > Pt.$fct-n-kjpaw.in << EOF &input title='Pt', zed=78., rel=$nrel, config='[Xe] 4f14 5d9.0 6s1.0 6p0.0', iswitch=3, dft='$gfun' / &inputp lpaw=.true., pseudotype=3, file_pseudopw='Pt.$fct-n-kjpaw.UPF', author='ADC', lloc=-2, rcloc=2.4, which_augfun='PSQ', rmatch_augfun=1.0, nlcc=.true., new_core_ps=.true., rcore=1.6, tm=.true. / 6 6S 1 0 1.00 0.00 2.00 2.40 0.0 6S 1 0 0.00 2.50 2.00 2.40 0.0 6P 2 1 0.00 0.00 2.30 2.50 0.0 6P 2 1 0.00 3.50 2.30 2.50 0.0 5D 3 2 9.00 0.00 1.80 2.20 0.0 5D 3 2 0.00 0.80 1.80 2.20 0.0 EOF On Thursday 26 July 2012 13:50:22 Cheng-chau Chiu wrote: > Dear all, > is there a possibility to read from as .UPF- file what the input was for > the pseudopotnetial generation using ld1.x? > I am trying to reproduce the PAW for Pt published under > http://nninc.cnf.cornell.edu/psp_files/Pt.pbe-n-kjpaw.UPF > but i still failing to do so. > I this is the input i was using: > > &input > title='Pt', > zed=78, > config='[Xe] 6s1 4f14 5d9 6p0' > iswitch=3, > dft='PBE' > nld=3, > eminld=-4, > emaxld=4, > deld=0.01d0, > rlderiv=2.65, > / > &inputp > pseudotype=3, > nlcc=.true., > !new_core_ps = .true. > rcore=1.8 > lloc= -1, > rcloc=2.4, > rel=1 > file_pseudopw='Pt.pbe-n-kjpaw-chiu.UPF' > zval=10 > lpaw=.true. > lnc2paw=.false. > which_augfun ='BESSEL' > rmatch_augfun= 2.3000 > tm = .true. > file_screen='Pt/ld1.scr' > !nX n l occ nrg rmin rcut > / > 6 > 6S 1 0 1.00 0.00 2.00 2.40 > 6S 1 0 0.00 2.50 2.00 2.40 > 6P 2 1 0.00 0.00 2.30 2.50 > 6P 2 1 0.00 3.50 2.30 2.50 > 5D 3 2 9.00 0.00 1.80 2.20 > 5D 3 2 0.00 0.80 1.80 2.20 > > does any body see any obvious differences between the settings in my > input an the UPF file posted above? > Thank you in advance, > > Cheng-chau Chiu > PhD-Student, TU Muenchen, Chemistry Department > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- ******************************************************** - 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>
