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 <https://urldefense.proofpoint.com/v2/url?u=https-3A__superuser.com_questions_282867_why-2Ddoes-2Dthe-2Dmemory-2Dusage-2Din-2Dtop-2Dnot-2Dadd-2Dup&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=7P5UhBS9GKV9ZVnjwc4fSYw4NNdswsNYfUvNn4rZiZI&s=2O7Uggfs21S8VM2B67fINP9etTQoh-Me6-8d-WyrJSE&e=> ] or a system monitor [ https://askubuntu.com/questions/29757/what-can- replace-system-monitoring-in-the-top-gnome-panel-in-unity <https://urldefense.proofpoint.com/v2/url?u=https-3A__askubuntu.com_questions_29757_what-2Dcan-2Dreplace-2Dsystem-2Dmonitoring-2Din-2Dthe-2Dtop-2Dgnome-2Dpanel-2Din-2Dunity&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=7P5UhBS9GKV9ZVnjwc4fSYw4NNdswsNYfUvNn4rZiZI&s=tlxLaeinGiOXOpeuOOsygjJTvXx1krPYykP85S2l1rI&e=> ], 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.html <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_pipermail_wien_2017-2DNovember_027303.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=7P5UhBS9GKV9ZVnjwc4fSYw4NNdswsNYfUvNn4rZiZI&s=bYFJI4_QBufzea0m3bDcoKFstJcTfD06rpV4Ou0f7-U&e=> If 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 Dear Lyudmila Dobysheva I increase NMATMAX 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 _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=7P5UhBS9GKV9ZVnjwc4fSYw4NNdswsNYfUvNn4rZiZI&s=_abSDRV3mleDHcpzpini35XEwrqchTeGKib0LE-XjnY&e=> SEARCH the MAILING-LIST at: http://www.mail-archive.com/ [email protected]/index.html <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=7P5UhBS9GKV9ZVnjwc4fSYw4NNdswsNYfUvNn4rZiZI&s=lHwBjp42cwfD5FjQsF0xeC1jjSncHbR9wyle1GJnOXw&e=>
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