I did a supercell of ZnO with 2x2x2 unit cells and then replaced one of the Zn
with In (thus, 7 atoms of Zn, 8 of O and 1 of In).
The RMT values are:
Zn = 1.9.
O = 1.68
In = 1.79
I used :KPT = 12 and RKmax = 7.
The data is on the same computer. I only access it through ssh and then all the
You wrote that your cell contains just 16 atoms ? Which atoms ?
What are your RMT values ? What is your RKmax ? Do you have inversion symmetry ?
Usually 16 atom cells should not overload your computer, unless you do something
very stupid.
I'm wondering why lapw0 took 37 seconds ? Seems too
You wrote that your cell contains just 16 atoms ? Which atoms ?
What are your RMT values ? What is your RKmax ? Do you have inversion symmetry ?
Usually 16 atom cells should not overload your computer, unless you do something
very stupid.
I'm wondering why lapw0 took 37 seconds ? Seems too
Thank you very much for your answer.
I used htop to check the system while running and the swap (which says having
2Gb available) only uses ~40Mb during the calculation. The memory shows ~2Gb
being used, so, is there any chance of being a swapping process going in out
of memory and htop not
At least with top you can look at the cpu column. If a process is
using ~100% of the cpu (with top, hopefully htop is similar) then it
is using 1 thread; one using 8 shows around 800%.
Do you have ganglia installed? If you do then that shows swap nicely,
and several other things. If not, try man
N.B., you would have to install nmon, probably download from somewhere.
On Mon, May 28, 2012 at 11:23 AM, Laurence Marks
L-marks at northwestern.edu wrote:
At least with top you can look at the cpu column. If a process is
using ~100% of the cpu (with top, hopefully htop is similar) then it
is
Hello to you all
I'm trying to run a structure made of 16 atoms using 100 k-points (resulting in
12 k-points in the irreducible brillouin zone) on a machine with 4 cores with
hyper-threaring, thus 8 threads available, and 4Gb of RAM.
I tried to run run_lapw -p -fc 1 -NI using a .machines file:
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