hanks,
David
olms...@berkeley.edu
group of Mark Asta
David Olmsted
Assistant Research Engineer
Materials Science and Engineering
210 Hearst Memorial Mining Building
University of California
Berkeley, CA 94720-1760
== case.struct ===
metavar_v
P
plain DFT groundstate
eigenvalues,
typically lt. 1 % error as compared to 10 % error in comparison with
experiment.
In addition, final state screening effects are better accounted for.
Am 06.03.2015 um 00:44 schrieb David Olmsted:
Ghostbands: pushed energy range in case.in1 to 6.3, does this mean t
Peter,
Thank you very much for your help.
> Together with the large P-s charge in :EPL it tells you, that you should
> lower the P-s parameter in case.in1 to -1.34
> Whether one sets in addition a second l=0 Eparameter in case.in1 depends
on
> the E-separation between these EPL and EPH values,
My thanks for any help.
David
David Olmsted
Assistant Research Engineer
Materials Science and Engineering
210 Hearst Memorial Mining Building
University of California
Berkeley, CA 94720-1760
--- case.struct
troll_icsd
CXZ LATTICE,NONEQUIV.ATOMS: 14 15_B2/b
MODE OF CALC=RELA unit=b
them to your own calculations.
-----Original Message-
From: David Olmsted [mailto:olms...@berkeley.edu]
Sent: Thursday, March 19, 2015 9:04 AM
To: 'wien@zeus.theochem.tuwien.ac.at'
Subject: Determine primitive cell and positions, CXZ LATTICE 15_B2/b
Dear reader,
I am trying to determ
Peter,
Thank you very much for the help. My job has only just made its way
through the queue, but I can see just from the memory usage that you are
right and this is going to be much quicker. RMT is now 0.63 for H instead
of 0.47, etc.
Best regards,
David
__
calculation, or just
something in the reporting? (I was unable to find anything on this in the
mail archive.)
case.stuct, case.inc and case.inm follow.
Thanks,
David
David Olmsted
Assistant Research Engineer
Materials Science and Engineering
210 Hearst Memorial Mining Building
University of
ge,
though, I am not saying this is the right one.
Best,
David
David Olmsted
Assistant Research Engineer
Materials Science and Engineering
210 Hearst Memorial Mining Building
University of California
Berkeley, CA 94720-1760
___
Wien mailing
ult were smaller, it could be
set by the user in parallel_options.
Best,
David
David Olmsted
Assistant Research Engineer
Materials Science and Engineering
210 Hearst Memorial Mining Building
University of California
Berkeley, CA 94720-1760
_
am using version 14.2 on a large linux cluster with TORQUE. I was using
a revised version of a parallel_options file from a post by Lawrence Marks
which included "set delay = 0.25", and was surprised to discover this did
not actually take effect in lapw1para_lapw.
Thanks,
David
Dav
(and various other
things) set in parallel_options.
Not the most clear answer, sorry.
On Mon, Apr 6, 2015 at 11:32 AM, David Olmsted wrote:
> Hi,
>
>There has been no response to my suggestion that in lapw1para_lapw, the
> line “#sleep $delay” be changed to “sleep $delay”.
d vary
a bit.
(I hope you have used "comparable k-meshes". This means the mesh for the
2x2x1 supercell should be by by a factor of two smaller in x,y than for the
primitive cell
(eg. 2x2x2 vs 4x4x2)
Am 10.04.2015 um 19:33 schrieb David Olmsted:
> I am modeling XPS binding en
.
For your case: increase it until you get a stable situation.
Am 06.04.2015 um 21:37 schrieb David Olmsted:
> Laurence,
>Thank you for the response. As I mentioned in my first try at this issue
> last week, I have put the "sleep $delay" back in, and it does seem to have
t "electrons", we count atoms/unit cell. 18 x 4 atoms
should be a reasonable number. Your k-mesh sounds ok.
PPS: without core hole: the small and large cell should give identical
results when the k-mesh is equivalent (and all other computational
parameters, in particular RMT values, to
energy of different runs, each with
one-half of a core-hole but different numbers of atoms, because of the issue
of the zero of energy that Peter Blaha points out below.
Thanks,
David
David Olmsted
Assistant Research Engineer
Materials Science and Engineering
210 Hearst Memorial Mining Building
to see if it is significant, or perhaps even to correct for
it?
>
> Apparently I cannot compare the Fermi energy of different runs, each
> with one-half of a core-hole but different numbers of atoms, because
> of the issue of the zero of energy that Peter Blaha points out below.
take the 2p-energy (with core-hole) with respect to the "valence-band
maximum"
(of a undoped case).
Am 13.04.2015 um 18:04 schrieb David Olmsted:
> Dear Peter and all list members,
>[Peter, thanks again for the response below.]
>
>I am modeling XPS binding energy usin
o have this properly
output in the "right" units.
On Mon, Apr 13, 2015 at 1:37 PM, David Olmsted wrote:
> Laurence,
> Thank you for the suggestion. It makes sense, but it may not work here.
> For the 48 atom supercell of AlPO4, excluding the two P atoms that are
> sec
18 matches
Mail list logo