On Saturday, 15 April 2017 14:42:07 CEST Ryky Nelson wrote: > Dear Lorenzo, > > thank you very much for the clarification, but is there such thing as > norm-conserving PAW psuedopotentials? Or in other words is that possible to > construct PAW PPs where the augmentation charge (Q) equals zero? Could you > or anyone tell me any PP libraries that provide norm-conserving PAW PPs?
Dear Ryky, it is possible to generate norm-conserving PAW, by setting the norm-conserving (or augmentation) radius equal to the pseudization radius in the input of ld1.x, however, there is a little bug (feature?) in ld1.x that prevents it from working. So, first of all you have to change atomic/src/gener_pseudo.f90 at line 252 you change IF ((which_augfun=='PSQ'.AND.ik(ns)/=ikus(ns)).OR.& (lpaw.AND..NOT.lnc2paw)) THEN to IF ((which_augfun=='PSQ'.AND.ik(ns)/=ikus(ns))) THEN and recompile ld1.x Here is an example starting from the input of this file <http://www.quantum-espresso.org/wp-content/uploads/upf_files/Si.pbe-n-kjpaw_psl.0.1.UPF>, it seems to work but I did not test it for real: &input title='Si', prefix="Si_ld1" zed=14.0, rel=1, config='[Ne] 3s2 3p2 3d-2.0 4f-2.0', iswitch=3, dft='PBE' nld = 4 rlderiv=2.20, eminld=-5, emaxld=10, deld=0.01, / &inputp lpaw=.true., pseudotype=3, file_pseudopw='Si.pbe-n-NCpaw.UPF', author='ADC', lloc=2, which_augfun='BESSEL', ! rmatch_augfun=2.1, nlcc=.true., new_core_ps=.true., rcore=1.3, tm=.true. file_wfcaegen='Si_ld1.aec' ! always plot the pseudo wfcs to check that they look ok file_wfcncgen='Si_ld1.ncc' file_core='Si/core' / 5 3S 1 0 2.00 0.00 2.10 2.10 0.0 3S 1 0 0.00 0.20 1.80 1.80 0.0 3P 2 1 2.00 0.00 2.00 2.00 0.0 3P 2 1 0.00 0.40 2.00 2.00 0.0 3D 3 2 -2.00 0.30 1.80 1.80 0.0 -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Université Paris 6 phone: +33 (0)1 442 79822 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/423 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05 _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum