[Wien] Error in lapw1 or lapw2, frequently

[hajar.nejatipoor at yahoo.com]

Dear Peter Blaha and Laurence Marks

thank you so much for your help.

(1) I structed my structure in this way: by using of lattice
parameter of Ti2C layer the diameter of nanotube was be determined. C
and Ti atoms were  located on their site by the polar coordinates. the
atoms located on coaxial cylinders.


please consider that removing of the energy parameter was one of the
changes that i used  to
solve the problem.

(2) at first i got an lapw1 error
Error in Parallel LAPW1
**  LAPW1 STOPPED at Sat Jan 25 12:28:03 +0330 2020
**  check ERROR FILES!
'SELECT' - no energy limits found for atom  7  L= 0
'SELECT' - E-bottom  -2.20384  E-top -200.00000

then i changed RMT, L max=12, energy parameter (e.g -1.2 , -1.3, 1.2...)
(one of these changes or all of them simultaneously) ,these changes
usually solved LAPW1 error,  even it got me an total energy e.g for
-10 volume reduction percentage but  after several scf  LAPW2 error appeared

'LAPW2' - semicore band-ranges too large, ghostbands ?
**  testerror: Error in Parallel LAPW2

or error in parallel lapw2

'l2main' - QTL-B.GT.15., Ghostbands, check scf files

lapw2.def failed

and frequently i changed case.in1 and RMTs and received lapw1 and lapw2 errors.

(3)I received the  lapw1 error at the first cycle. after the changes it was
solved (as mentioned in (1)).
(4) it was  mpi-parallel.
(5) RKM =5.
(6) k point = 1*1*12
(7) I wanted to optimize volume then c/a.
(8)  volume optimization for less reduction percentages e.g  -5, 0,
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