[Wien] LAPW0 hangs in mBJ calculation

Thu Dec 16 10:35:57 CET 2010

Please send me one of your struct files to my private email for testing.

Am 15.12.2010 09:14, schrieb John McLeod:
> Hi Dr. Blaha,
>
> I did read through the mailing list. As per earlier suggestions, I was using a modified brj.f routine (sent out by Dr. Jalali on October 25th, 2010 in response to problems with
> the large rho in heavy elements and small rho in light light elements, in this post: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-October/013886.html), attached. (I don't
> know if this is the most recent brj.f routine though.)
>
> Anyway it seems that the new (as of 25/10/2010) brj.f is causing the problems. It seems I inadvertently ran the spin-polarized calculation using the old (the one with the original
> WIEN2k_10.1) brj.f file.
>
> Sorry for not checking this before posting to the mailing list.
>
> Anyway, now LAPW0 hangs with both HgO and PbO using the newer brj.f routine, while the calculations converge properly with the old brj.f routine - so it seems pretty clear that
> the problem is with heavy elements.
>
> Now I am confused: I thought the updated brj.f routine was supposed to handle heavy elements better than the old brj.f routine. Should I roll back to the original brj.f routine,
> or is there a more recently updated version I should use?
>
> (I did search the mailing list but the most recent post mentioning "brj.f" was from October 30th)
>
> Thanks again,
> John McLeod
>
> Ph.D. candidate,
> Department of Physics and Engineering Physics,
> University of Saskatchewan
>
> On 12/14/2010 11:59 PM, Peter Blaha wrote:
>> 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 ----------------
>>>
>>>
>>>
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>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
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>>
>
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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