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,
cnt1212-ti2c.struct
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