*Take* *CELL_PARAMETERS from final scf cycle.*
Regards, Gautam Sharma On Fri, Jul 28, 2017 at 12:56 PM, GAUTAM SHARMA < [email protected]> wrote: > Find *CELL_PARAMETERS* in vc-relax.out , You will see *9 components*. > (a1,a2,a3), (b1,b2,b3), (c1,c2,c3) and One *alat* value = something > Use a =alat* Sqrt (a1^2 + a2^2 + a3^2) > and b= alat* Sqrt (b1^2 + b2^2 + b3^2) > c = alat* Sqrt (c1^2 + c2^2 + c3^2) > where * means multiply and ^ means square. > now divide c /a = celldm (3) > > > Regards, > Gautam Sharma > > > On Fri, Jul 28, 2017 at 12:32 PM, Anindya Bose <[email protected]> > wrote: > >> Dear Sir, >> Where can I find the updated celldm(3) value after the successful >> vc-relax?I need to know the information about c/a ratio of a relaxed >> structure.Please help. >> >> Thanks and regards, >> Anindya Bose >> Research Fellow, >> IIIT Allahabad >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > >
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