Re: [Wien] Problem faced during elastic calculation

2021-01-09 Thread upasana chauhan
Thank you so much sir ! On Fri, Jan 8, 2021 at 10:22 PM Peter Blaha wrote: > Most likely the tetragonal distortion splits some atoms. > Therefore tetra.inst does not fit tetra.struct > > Remove tetra.inst (rm tetra.inst) > > and initialize again. > > Am 08.01.2021 um 06:52 schrieb upasana

Re: [Wien] Problem faced during elastic calculation

2021-01-08 Thread Lyudmila Dobysheva
08.01.2021 09:52, upasana chauhan wrote: I was doing elastic calculations for cubic structure. I found this error while doing initialization for tetra. --- ERROR !!! nstop,iter,tets,test 362 2

Re: [Wien] Problem faced during elastic calculation

2021-01-08 Thread Peter Blaha
Most likely the tetragonal distortion splits some atoms. Therefore tetra.inst does not fit tetra.struct Remove tetra.inst (rm tetra.inst) and initialize again. Am 08.01.2021 um 06:52 schrieb upasana chauhan: Dear users, Greetings ! I was doing elastic calculations for cubic structure. I

[Wien] Problem faced during elastic calculation

2021-01-07 Thread upasana chauhan
Dear users, Greetings ! I was doing elastic calculations for cubic structure. I found this error while doing initialization for tetra. --- ERROR !!! nstop,iter,tets,test 362 2 9.99974752427E-007