On 26.03.2014 06:23, bruce.tian wrote: >More larger values will make the core electrons leaking. Larger values of Rmt >decrease the core electrons leakage.
>Smaller volume will cause error in calculation. What error? >NMhcpNi-6 >H LATTICE,NONEQUIV.ATOMS: 1 >MODE OF CALC=RELA unit=ang > 5.059270 5.059270 8.288348 90.000000 90.000000120.000000 >ATOM -1: X=0.33333333 Y=0.66666667 Z=0.75000000 > MULT= 2 ISPLIT= 4 > -1: X=0.66666667 Y=0.33333333 Z=0.25000000 >Ni NPT= 781 R0=0.00005000 RMT= 1.7400 Z: 28.0 The file looks >like a slightly distorted fcc Ni with lattice parameter 0.379 nm. Usual fcc Ni >has 0.352 nm. So, when you further reduce the parameters a, b anc c for 7-8 %, >you'll have the minimum. The Rmt could be taken larger. Best wishes Lyudmila Dobysheva ------------------------------------------------------------------ Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA ------------------------------------------------------------------ Tel.:7(3412) 218988(office), 722529(Fax) E-mail: l...@ftiudm.ru , lyuk...@mail.ru (office) lyuk...@gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://fti.udm.ru/content/view/25/103/lang,english/ ------------------------------------------------------------------
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