Dear Lorenzo, thank you again for the detailed information, it's very useful.
Best, Ryky -------------------------------------------- Ryky Nelson Institut für Anorganische Chemie RWTH Aachen University On Tue, Apr 18, 2017 at 11:02 AM, Lorenzo Paulatto < [email protected]> wrote: > 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_file > s/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 > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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