[Wien] volume optimization of hcp type metal

Lyudmila Dobysheva lyuka17 at mail.ru
Wed Mar 26 11:08:30 CET 2014

 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? 
>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 
Tel.:7(3412) 218988(office), 722529(Fax) 
E-mail:  lyu at ftiudm.ru ,  lyuka17 at mail.ru (office) 
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