Dear Prof. Blaha and Marks,
Thanks for your kindly reply. Yes, as you said the 2x2x2 super cell
containing 32 atoms takes time as n^3. After, x lapw1 -band -c -up was
over, the error file uplapw1.error goes empty automatically.
regards,
venkatesh.
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The calculations scale with n^3 !
So twice as many atoms will run approximately 8 times as long
Am 10.07.2013 23:27, schrieb venkatesh chandragiri:
Dear Wien2k users,
i am carrying the spaghetti calculation on the 2x2x2 super cell which contains
32 atoms in the total unit cell. But after
Dear Wien2k users,
i am carrying the spaghetti calculation on the 2x2x2 super cell which
contains 32 atoms in the total unit cell. But after creating the
case.klist_band, the calculations for x lapw1 -band -c -up is taking more
time (approximately 2:30 hours) and i am forced to stop these
The message error in LAPW1 in the file is normal when it is running.
These messages are always created when a given process starts
(lap[0-2], mixer, sumpara ...) and are deleted if the process stops
successfully. This is done so the main shell scripts can detect if a
process worked or not by
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