[Wien] volume optimization of hcp type metal
bruce.tian
brucetian8080 at gmail.com
Wed Mar 26 03:23:17 CET 2014
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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