[Wien] LAPW0 hangs in mBJ calculation

[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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