[Wien] LAPW0 hangs in mBJ calculation

[Peter Blaha]

Did you check the mailinglist postings ? Similar reports were made several weeks ago
and modifications of the mbj routines were posted. Are you using the modified routines
or the original ones from WIEN2k_10 ??

Am 14.12.2010 23:28, schrieb John McLeod:
> Hello WIEN2k users,
>
> I am running version 10.1 on a quad core x86_64 architecture with Intel 11.1.072 IFC and MKL.
> I was calculating the DOS for a variety of binary oxides, and I ran into a problem with HgO.
>
> For the attached .struct file, a GGA calculation (PBE96, with all default parameters: -6 Ry cutoff, 1000 k-points, non-spin calculation) converges quickly and the results
> look reasonable.
>
> For the mBJ calculation, the single .in0 (NR2V --> R2V) and .inm_vresp calculation cycle finishes quickly. For the full mBJ cycle (with xc = 28 in .in0, xc = 50 in
> .in0_grr, and 0.2 PRATT mixing in .inm) the first LAPW0 cycle (lapw0 -grr) finishes quickly but the main LAPW0 cycle seems to freeze (it did not complete after 14 hours).
> Below is the day file. I suppose the `tauwrong' parameter is an indication of what the error is.
>
> This problem was persistent after restarting the calculation with different parameters (in1new, non-parallel, etc.) and on different computer systems. I did not, however,
> try adjusting RMTs, k-points, or the core/semi-core cutoff.
>
> Anyway, when I started from scratch with a spin-polarized calculation of HgO (PBE96, all other parameters default) the mBJ extension converges after several cycles at 0.5
> PRATT mixing. Looking at the DOS, the spin up and spin down states are identical (as I would expect).
>
> A non-spin polarized PBE96+mBJ calculation converges for the related oxides CdO, PbO, and Au2O3 (with the appropriate crystal structures). If I switch the Hg for Pb in the
> attached struct file (creating a fictitious phase of PbO) the non-spin polarized PBE96+mBJ calculation converges. Further, if I switch Pb for Hg in litharge-phase PbO
> (creating a fictitious phase of HgO) the calculation converges.
>
> I am curious if anyone has any insight into what is going on here.
>
> I am happy with the spin polarized calculation, but would like to figure out why the spin polarized calculation worked while the regular calculation did not.
>
> Thanks,
> John McLeod
>
> Ph.D. candidate,
> Department of Physics and Engineering Physics,
> University of Saskatchewan
>
> ---------------- case.dayfile start ----------------
> using WIEN2k_10.1 (Release 7/6/2010) in /usr/local/share/WIEN2k/10.1
> start (Mon Dec 13 11:40:15 CST 2010) with lapw0 (40/99 to go)
>
> cycle 1 (Mon Dec 13 11:40:15 CST 2010) (40/99 to go)
>
>  > lapw0 -grr -p (11:40:15) starting parallel lapw0 at Mon Dec 13 11:40:15 CST 2010
> -------- .machine0 : processors
> running lapw0 in single mode
> 2.235u 0.262s 0:02.49 100.0% 0+0k 0+8624io 0pf+0w
>  > lapw0 -p (11:40:18) starting parallel lapw0 at Mon Dec 13 11:40:18 CST 2010
> -------- .machine0 : processors
> running lapw0 in single mode
> int:rho,tauw,grho,g2rho 3906392.62874521 5.552066580361303E+015
> 294540672667.298 -3.693753715914154E+016 tauwrong=
> -1.834378635950119E+016
> [snip: more lines of "int:rho,..." as above]
> int:rho,tauw,grho,g2rho 3906392.62878114 5.552066580175691E+015
> 294540672663.729 -3.693753716133459E+016 tauwrong=
> -1.834378636059656E+016
> ---------------- case.dayfile end ----------------
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------