Re: [Pw_forum] How to run my scf calculation for Si as given example in tutorial?

Hi Mahesh, it gives error in control name list. calcula6on = 'scf', it is 'calculation' instead of 'calcula6on' Thanks and Regards Bramha Prasad Pandey GLA University Mathura (U.P) INDIA. On Fri, Dec 12, 2014 at 12:30 PM, BhattMahesh Datt wrote: > > Hi All, > > I want to run scf calculations fo

[Pw_forum] How to run my scf calculation for Si as given example in tutorial?

Hi All,I want to run scf calculations for Si given in QE manual example. I have put my input file, psuedopotential and Qscript as follows:Si-pw.in file:&control calcula6on = 'scf', prefix = 'Si_exc1', / &system ibrav = 2, celldm(1) = 10.26, nat = 2, ntyp = 1, ecutwfc = 20 / &electrons mixing_b