Thank you Prof. Alay for a nice hint to solve the problem.
Let me arrange computational facility if I can then I will get back here.
Thank you very much all!
On Tuesday, 7 November 2017 9:25 PM, M abbas <alayab...@gmail.com> wrote:
Gavin and Professor Marks are right insaying that you will need more
computing resources (MPI a must) if youfinally decide to use a small RMT for O
(in my experience only an RMT =1.1 or smaller works well for O2 dimer's
relaxation). That being said, one can usesome workarounds for this problem. The
following procedures come handy foroxides, especially when you are interested
in computing cohesive energies and thermodynamicstability but don't want to use
small RMT of O for subsequent calculations involving oxides and their
supercells.
(1) Compute your own cohesive energy(will need MPI and small cluster) (a) first
relax an O2dimer and compute energy of a single O atom using RMT = 1.1 andRKMAX
= 5.5. (b) work out the cohesive energyE[cohesive_O_rmt1.1] = E[O2_rmt1.1] – 2
* E [O_atom_rmt1.1] (c) compute energy of an O atomwith RMT and RKMAX of your
choice (e.g. RMT = 1.6 and RKMAX = 8.0);E [O_atom_rmt1.6] (d) To get the energy
of O2 dimer witha (imaginary) RMT of 1.6 add the above computed cohesive energy
into E [O_atom_rmt1.6]: i.e. E[O2_rmt1.6] = 2* E [O_atom_rmt1.6]
+E[cohesive_O_rmt1.1]
(2) Use an already reported value ofcohesive energy (works fine for small
computers)
(a) Since the cohesive energies of O2for frequently used XC functionals within
WIEN2k are alreadyavailable in literature
(e.g.https://doi.org/10.1103/PhysRevB.75.115131), the energy of O2 dimer with a
(imaginary) RMT of 1.6 can be easily had from E[O2_rmt1.6] = 2* E
[O_atom_rmt1.6] +E[cohesive_O_computed_using_wien]
The above procedures are logical butdo not allow one to play much with the RMT
values of O2 dimerwithin the muffin-tin model here. I did however perform some
testswith a P2 dimer some time ago and found both the methods to be correct.
Best,Alay
On Tue, Nov 7, 2017 at 7:00 PM, Laurence Marks <l-ma...@northwestern.edu> wrote:
You do not need want RKMAX 6.5 for O2, because you will need RMTs of about 1.2.
6.0 or 5.75 will be fine. BUT you have to use the same O RMT & RKMAX for the
oxide.
You need more computing resources.
On Nov 7, 2017 13:46, "chin Sabsu" <chinsa...@yahoo.in> wrote:
Thank you Sir,
runsp_lapw -it gave me an error: foreach. So I am running with runsp_lapw ....
script.
If I run it with Rkmax=6 then it does not show me any warning. At the FAQ of
Wienk page standard RMT for O is 6.5 but it also gave me RKmax reduced warning.
If someone advises me that I can take RKMAX=6 for O2 system then only I can
proceed.
I do not have any good facility.
On Tuesday, 7 November 2017 6:59 PM, Gavin Abo <gs...@crimson.ua.edu> wrote:
To make that calculation feasible, it looks like you need a better computing
system like a small cluster and mpi.If ~8 GB is your total RAM, keep in mind
that the Linux operating might use around 1 GB. Using top
[https://superuser.com/question s/282867/why-does-the-memory-
usage-in-top-not-add-up ] or a system monitor [https://askubuntu.com/question
s/29757/what-can-replace- system-monitoring-in-the-top- gnome-panel-in-unity ],
you can check for any unnecessary processes and kill them to try to gain back
more "free" memory. Though, while this might help a little with memory, it
likely won't help with the speed issue.For speed, you likely need mpi or
iterative diagonalization. Are using iterative diagonalization (runsp -it) as
was mentioned before:
http://zeus.theochem.tuwien.ac .at/pipermail/wien/2017-Novemb er/027303.htmlIf
none of that helps, it looks like your stuck with doing less accurate
calculations using small RKmax values.
On 11/6/2017 9:24 AM, chin Sabsu wrote:
Thank you Sir,
As per memory test, I got the figure: 46743 it means ~4.5 GB RAM is enough to
run the case. But my system is having ~8 GB RAM:
7.6 GiB
Intel® Core™ i5-3570K CPU @ 3.40GHz × 4
Intel® Ivybridge Desktop
DearLyudmila Dobysheva
I increaseNMATMAX upto45000 and NUME at 10000. At this value, it gave me lapw1
error while at NMATMAX (NUME)=35000(8000) it taking too much time and even
after three hrs lapw1 is running.
I want to keep consistent RKMAX with the literature. Otherwise, my job is to
calculate the thermodynamic stability and for the same, I need the cohessive
energy of O also.
Can I use RKmax 6.0 for O2 and for others I am tacking 7. If not then what
should I do to run this O2 system?
Chin
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