[Pw_forum] PP generation with ld1.x (transition metals with semicore states)
Andrea Dal Corso
dalcorso at sissa.it
Fri Mar 4 08:56:08 CET 2011
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
>
>
>
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--
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
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