My rmt is 1.01 without any reduction.
On Tuesday, 7 November 2017 7:31 PM, Laurence Marks
<[email protected]> 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" <[email protected]> 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 <[email protected]> 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/ questions/282867/why-does-the-
memory-usage-in-top-not-add-up ] or a system monitor [https://askubuntu.com/
questions/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- November/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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