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
___
Wien
