The struct file you attached does not even pass the initialization. You
cannot do calculations with this struct file.
sgroup needs to regroup the equivalent atoms and you MUST accept this.
After taking the struct file from sgroup at least the first 8 iteration
ran without problems.
Please note:
I'd reduce the a,b lattic parameter (reducing the "vacuum"), but then
use RKmax=6
It is a 1D-BZ, so use TEMP(S) and not TETRA.
As mentioned before: You cannot do "volume" optimization.
You do a force minimization (-min) and the atoms within your ring will
optimize their positions on their own. After that you can (manually)
change c, repeat the force optimization and and find the optimal c.
On 2/16/20 5:40 PM, hajar.nejatip...@yahoo.com wrote:
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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P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
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