Did you try the Hf PP in pslibrary? http://qe-forge.org/projects/pslibrary/
These are still untested PPs, and it would be useful to have feedback from the users. Andrea On Thu, 2011-03-03 at 18:18 -0500, Joe wrote: > Hello everyone, > > Using ld1.x, I am trying to generate pseudopotentials for elements such > as Hf, both scalar relativistic and fully relativistic. I have followed > from the examples given in atomic_doc, and have been making ample use of > Paolo Giannozzi's July 9th 2010 tutorial, "Notes on pseudopotential > generation" (which is the version with full worked examples for Ti). > The information provided by this arsenal as been sufficient to generate > and test new USPP/NCPP for Si, C, N, O, and S, as well as "naive" USPP > for Hf. Several of the issues I am reporting below have been mentioned > within the pw_forum, and when applicable, I have tried (often with > success) the prescriptions offered. > > First, let me share what I have "working". Below is the input file for > a scalar relativistic USPP for Hf that does not contain semicore > states. I have tested it for bulk hafnia and it reproduces published > band structure data at fixed cell parameters and fixed atomic > coordinates, but gives optimized structures at variance with those > (using PBE-based PP) reported in the literature (for example, following > from the review given in the 2008 NJP paper by Beltran, Munoz, and > Hafner - NJP 10 063031); it agrees most closely with the NCPP PBE > structures generated by Zhao and Vanderbilt in PRB 65 233106, except for > the angle \beta, which is similar to that reported in PRB 65 174117. > The basic summary is that the cell volume is larger than anything published. > > &input > title='Hf', > zed=72, > rel=1, > iswitch=3, > config='[Xe] 4f14.0 5d2.0 6s2.0 6p0.0', > dft='PBE', > / > &inputp > lloc=0, > pseudotype=3, > file_pseudopw='Hf.srl-pbe-rrkjus.UPF', > nlcc=.true., > rcore=0.9, > author='test', > rho0=0.0001, > / > 4 > 6P 2 1 0.00 0.00 2.70 2.70 1 > 5D 3 2 2.00 0.00 1.90 2.30 1 > 5D 3 2 0.00 -0.18 1.90 2.30 1 > 6S 1 0 2.00 0.00 2.50 2.50 1 > / > &test > nconf=5 > file_pseudo='Hf.srl-pbe-rrkjus.UPF' > ecutmin=20.0, ecutmax=50.0, decut=10.0 > configts(1)='5d2.0 6s2.0 6p0.0' > configts(2)='5d1.0 6s2.0 6p0.0' > configts(3)='5d1.0 6s1.0 6p0.0' > configts(4)='5d0.0 6s1.0 6p0.0' > configts(5)='5d0.0 6s0.0 6p0.0' > / > > Note that the test results for different charged (d-depleted) states of > Hf are pretty bad. For those interested in using this as a starting > point, an analogous fully relativistic USPP can be generated using the > input file: > > &input > title='Hf', > zed=72, > rel=2, > iswitch=3, > config='[Xe] 4f14.0 5d2.0 6s2.0 6p0.0', > dft='PBE', > / > &inputp > lloc=0, > pseudotype=3, > file_pseudopw='Hf.rel-pbe-rrkjus.UPF', > nlcc=.true., > rcore=0.9, > author='test', > / > 7 > 6P 2 1 0.00 0.00 2.70 2.70 0.5 > 6P 2 1 0.00 0.00 2.70 2.70 1.5 > 5D 3 2 2.00 0.00 1.90 2.30 1.5 > 5D 3 2 0.00 -0.18 1.90 2.30 1.5 > 5D 3 2 0.00 0.00 1.90 2.30 2.5 > 5D 3 2 0.00 -0.18 1.90 2.30 2.5 > 6S 1 0 2.00 0.00 2.50 2.50 0.5 > / > &test > nconf=3 > file_pseudo='Hf.rel-pbe-rrkjus.UPF' > ecutmin=20.0, ecutmax=80.0, decut=10.0 > configts(1)='5d2.0 6s2.0' > configts(2)='5d2.0 6s1.0 6p1.0' > configts(3)='5d1.0 6s2.0 6p0.0' > / > > The structural discrepancies persist for different oxygen USPP, > different optimization procedures, and different sets of parameters > (charge density cutoffs, convergence criteria, etc.). > > I am now trying to check if the structural properties can be improved by > the inclusion of semicore states, and am starting with the "simplest" > case, that of a scalar relativistic NCPP with explicit inclusion of 5S > and 5P. After starting with the fewest number of projectors (one each > for 5S, 5P, and 5D), and running into all kinds of problems (anyone who > runs ld1.x knows about the kinds of mysterious errors that are > generated, and the equally mysterious modifications which result in said > errors disappearing), I searched the pw_forum and found the following > thread: > > http://www.democritos.it/pipermail/pw_forum/2009-July/013453.html > > Following from this (and making the implicit corrections to the provided > files in order to render them processable, such as modifying the 2nd > column in the definition of the projectors), I have been working off of > the following NCPP input file, > > &input > title='Hf', > zed=72, > rel=1, > iswitch=3, > config='[Xe] 4f14 5d2 6s2 6p0', > dft='PBE', > / > &inputp > lloc=0, > pseudotype=2, > file_pseudopw='Hf.semicore.srl-pbe-rrkjus.UPF', > nlcc=.f., > author='test', > rho0=0.01, > / > 5 > 5P 2 1 6.00 0.00 1.50 1.50 1 > 5P 2 1 0.00 -1.00 1.50 1.50 1 > 5D 3 2 2.00 0.00 1.90 1.90 1 > 5D 3 2 0.00 -0.20 1.90 1.90 1 > 5S 1 0 2.00 0.00 1.20 1.20 1 > / > &test > nconf=1 > file_pseudo='Hf.semicore.srl-pbe-rrkjus.UPF' > ecutmin=20.0, ecutmax=50.0, decut=10.0 > configts(1)='5s2 5p6 5d2 6s2 6p0', > / > > and have been varying the energy for the empty 5P projector, changing > lloc (and rcloc when applicable), toying with rho0, and fiddling with > the cutoffs, to no avail. The latest error is the not-so-helpful: > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from run_pseudo : error # 1 > Errors in PS-KS equation > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > Changing parameters merely changes the error, it seems. I know this is > a highly-specific cooking problem, but if anyone has any suggestions on > how to proceed, I would be extremely grateful. With some help, > hopefully I can generate a good, tested set of USPPs for Hf and fill in > that blank on PWSCF's pseudopotential page! > > Joseph Turnbull > NC State University > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- Andrea Dal Corso Tel. 0039-040-3787428 SISSA, Via Bonomea 265 Fax. 0039-040-3787249 I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it
