[Wien] volume optimization of hcp type metal
Peter Blaha
pblaha at theochem.tuwien.ac.at
Wed Mar 26 08:08:17 CET 2014
Why would you want to further decrease RMTs ?
x nn tells you that you have plenty of space before spheres would
overlap.
At your smallest volume you have now a pressure of just -3 GPa, so you
are close to the minimum.
Just continue using smaller volumes.
On 03/26/2014 03:23 AM, bruce.tian wrote:
> Dear all:
> Thanks Prof. Blaha for your response! I did what you suggested. But the
> problem is still there. I tried to decrease the RMT in StructGen in
> w2web by setting "reduce RMTs by 30%". More larger values will make the
> core electrons leaking. In volume search I used -20% to 3%. Smaller
> volume will cause error in calculation. The structure file and
> calculated energies are listed bellow. In StructGen I used 1
> unequavalent atom and two positions. There is no error reported in
> calculation.
>
> 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
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 24 NUMBER OF SYMMETRY OPERATIONS
> -1 0 0 0.00000000
> -1 1 0-0.00000001
> 0 0-1 0.00000000
> 1
> -1 1 0-0.00000001
> -1 0 0 0.00000000
> 0 0 1 0.00000000
> 2
> -1 0 0 0.00000000
> 0-1 0 0.00000000
> 0 0-1 0.00000000
> 3
> -1 1 0-0.00000001
> 0 1 0 0.00000000
> 0 0 1 0.00000000
> 4
> 0-1 0 0.00000000
> -1 0 0 0.00000000
> 0 0 1 0.00000000
> 5
> 0 1 0 0.00000000
> -1 1 0-0.00000001
> 0 0-1 0.00000000
> 6
> 0-1 0 0.00000000
> 1-1 0 0.00000001
> 0 0 1 0.00000000
> 7
> 0 1 0 0.00000000
> 1 0 0 0.00000000
> 0 0-1 0.00000000
> 8
> 1-1 0 0.00000001
> 0-1 0 0.00000000
> 0 0-1 0.00000000
> 9
> 1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0 1 0.00000000
> 10
> 1-1 0 0.00000001
> 1 0 0 0.00000000
> 0 0-1 0.00000000
> 11
> 1 0 0 0.00000000
> 1-1 0 0.00000001
> 0 0 1 0.00000000
> 12
> 0 1 0 0.00000000
> -1 1 0-0.00000001
> 0 0 1 0.50000000
> 13
> 0-1 0 0.00000000
> 1-1 0 0.00000001
> 0 0-1 0.50000000
> 14
> -1 1 0-0.00000001
> 0 1 0 0.00000000
> 0 0-1 0.50000000
> 15
> -1 0 0 0.00000000
> -1 1 0-0.00000001
> 0 0 1 0.50000000
> 16
> 0 1 0 0.00000000
> 1 0 0 0.00000000
> 0 0 1 0.50000000
> 17
> 0-1 0 0.00000000
> -1 0 0 0.00000000
> 0 0-1 0.50000000
> 18
> 1-1 0 0.00000001
> 0-1 0 0.00000000
> 0 0 1 0.50000000
> 19
> 1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0-1 0.50000000
> 20
> -1 1 0-0.00000001
> -1 0 0 0.00000000
> 0 0-1 0.50000000
> 21
> -1 0 0 0.00000000
> 0-1 0 0.00000000
> 0 0 1 0.50000000
> 22
> 1-1 0 0.00000001
> 1 0 0 0.00000000
> 0 0 1 0.50000000
> 23
> 1 0 0 0.00000000
> 1-1 0 0.00000001
> 0 0-1 0.50000000
> 24
>
>
> Equation of state: EOS2 (PRB52,8064) info 7
> a,b,c,d -6054.753720 -428.329295 2151.094721
> -3607.383690
> V0,B(GPa),BP,E0 NaN NaN NaN
>
> Equation of state: Murnaghan info 5
> E=E0+[B*V/BP*(1/(BP-1)*(V0/V)**BP +1)-B*V0/(BP-1)]/14703.6
> Pressure=B/BP*((V0/V)**BP -1)
> V0,B(GPa),BP,E0 41942.4452 -8.0968 -0.3709
> -6066.576702
> vol energy de(EOS2) de(Murnaghan)
> Pressure(GPa)
> 151.6198 -6083.219846 -0.000408 0.000558 -19.117
> 142.7010 -6083.226930 0.000115 -0.003972 -19.177
> 173.0250 -6083.192747 -0.000502 0.001188 -18.981
> 167.6737 -6083.201851 0.000263 0.003379 -19.014
> 162.3224 -6083.209345 0.000487 0.003947 -19.047
> 178.3763 -6083.183679 -0.000168 -0.000978 -18.948
> 183.7276 -6083.173611 0.000212 -0.004155 -18.916
> Sigma: 0.000340 0.002993
>
> Equation of state: Birch-Murnaghan info 7
> E = E0 + 9/16*(B/14703.6)*V0*[(eta**2-1)**3*BP +
> (eta**2-1)**2*(6-4*eta**2)]
> --> eta = (V0/V)**(1/3)
> Pressure = 3/2*B*(eta**7 - eta**5)*(1 + 3/4*(BP-4)*[eta**2 - 1])
> V0,B(GPa),BP,E0 220684.5007 -0.0000 3.9901
> -6082.514657
> vol energy de(Birch-Murnaghan) Pressure(GPa)
> 151.6198 -6083.219846 -0.001343 -12.912
> 142.7010 -6083.226930 0.000568 -3.503
> 173.0250 -6083.192747 0.000077 -24.292
> 167.6737 -6083.201851 0.000654 -22.479
> 162.3224 -6083.209345 0.000384 -20.079
> 178.3763 -6083.183679 0.000107 -25.634
> 183.7276 -6083.173611 -0.000446 -26.596
> Sigma: 0.000646
>
>
>
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--
P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at WWW:
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