[Wien] Error in lapw1 or lapw2, frequently

[Peter Blaha]

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.nejatipoor at 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: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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