[Pw_forum] Questions related to Co and Fe Pseudopotentials in pslib 1and 0.31

Mostafa Youssef myoussef at mit.edu
Mon Apr 27 17:20:36 CEST 2015

Dear all,

I have few questions related to the above mentioned PP's.

(1)  After generating the PAW and USPP versions of these PP (pslib1.0.0) using ld1 code provided with  q.e.5.1.2, I applied the test script.  The output seems to be fine in the case of USPP but for PAW extra few lines are printed. For example, in the case of LDA scalar-rel Fe, I get:

Making   Fe.pz-n-kjpaw_psl.0.2.4.test.in  ...  Done !
     3 2     3D   1( 7.00)       -0.41920       -0.41398       -0.00522  !
Making   Fe.pz-n-kjpaw_psl.1.0.0.test.in  ...  Done
Making   Fe.pz-n-rrkjus_psl.0.2.4.test.in  ...  Done
Making   Fe.pz-n-rrkjus_psl.1.0.0.test.in  ...  Done
Making   Fe.pz-spn-kjpaw_psl.1.0.0.test.in  ...  Done
Making   Fe.pz-spn-rrkjus_psl.1.0.0.test.in  ...  Done

And in the case of  Fe-rel I get:

Making   Fe.rel-pz-n-kjpaw_psl.0.2.4.test.in  ...  Done !
     3 2 1.5 3D   1( 4.00)       -0.42153       -0.41623       -0.00530  !
     3 2 2.5 3D   1( 3.00)       -0.41137       -0.40618       -0.00519  !
Making   Fe.rel-pz-n-kjpaw_psl.1.0.0.test.in  ...  Done
Making   Fe.rel-pz-n-rrkjus_psl.0.2.4.test.in  ...  Done
Making   Fe.rel-pz-n-rrkjus_psl.1.0.0.test.in  ...  Done
Making   Fe.rel-pz-spn-kjpaw_psl.1.0.0.test.in  ...  Done
Making   Fe.rel-pz-spn-rrkjus_psl.1.0.0.test.in  ...  Done

Similar output obtained for Co PAW.  Are these extra printed lines indicative of some error in the generation?

(2) The charge density cutoff recommended (in the UPF files) for these PP is about 12 *ecutwfc. This large cutoff for the charge density was also employed in a recent paper using Fe (pslib0.31) (http://arxiv.org/pdf/1502.01534.pdf) . However, when I did convergence test for the total energy on a unit cell of SrFeO3 , and SrCO3, and it looks like 4* ecutwfc is sufficient to achieve convergence. The convergence in the case of SrFeO3 (pslib0.3, USPP) can be found here (http://web.mit.edu/myoussef/www/Fe_16e_pslib.pdf).  The pink bound indicates that convergence was achieved within 25 mev/unit cell (5 meV/atom)  at ecutwfc=85 Ry and ecutrho =4 *ecutwfc. It seems to me that the recommend ecutrho it too strict.  Are there other tests that one needs to perform to check the convergence of charge density cutoff?

(3) The recommended ecutwfc and ecutrho for this set of PP in Pslib do not change from PAW to USPP and do not depend on the functional. I did preliminary tests  and it seems so far that the values work for GGA also work for LDA consistent with the recommendation. I wonder if one could test convergence of ecutwfc and ecutrho for LDA only and apply the outcome to all other semilocal functionals, or are there cases where one encounters different convergence depending on the functional.

Thank you in advance for reading and help!
Mostafa Youssef

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