I see no reason why not. BUT, I strongly suggest that you do not use -in1new & -min at the same time. The -in1new option creates problems for MSR1a according to tests that I did some time ago.
Also, -cc 0.0001 is a very high convergence leve, I would use something more like -cc 0.0005 or -cc 0.001 On Thu, Aug 6, 2015 at 8:22 AM, Seyyed Amir Abbas Emami < a.a.em...@birjand.ac.ir> wrote: > thank you very much > > But actually i was wondering can i use this script in volume optimization > (optimize.job) to satisfy both force and charge convergence to obtain both > optimized lattice parameters and atomic position of one with free internal > parameters: > > min -j -I "runsp_lapw -I -fc 1.0 -i 400 -in1new 5 -cc 0.0001 -p" > > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi
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