<div dir="ltr"><div>Dear all:<br></div>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.<br>
<br>NMhcpNi-6 <br>H LATTICE,NONEQUIV.ATOMS: 1 <br>MODE OF CALC=RELA unit=ang <br>
5.059270 5.059270 8.288348 90.000000 90.000000120.000000<br>ATOM -1: X=0.33333333 Y=0.66666667 Z=0.75000000 <br> MULT= 2 ISPLIT= 4 <br>
-1: X=0.66666667 Y=0.33333333 Z=0.25000000 <br>Ni NPT= 781 R0=0.00005000 RMT= 1.7400 Z: 28.0 <br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 <br>
0.0000000 1.0000000 0.0000000 <br> 0.0000000 0.0000000 1.0000000 <br> 24 NUMBER OF SYMMETRY OPERATIONS <br>
-1 0 0 0.00000000 <br>-1 1 0-0.00000001 <br> 0 0-1 0.00000000 <br>
1 <br>-1 1 0-0.00000001 <br>-1 0 0 0.00000000 <br>
0 0 1 0.00000000 <br> 2 <br>-1 0 0 0.00000000 <br>
0-1 0 0.00000000 <br> 0 0-1 0.00000000 <br> 3 <br>
-1 1 0-0.00000001 <br> 0 1 0 0.00000000 <br> 0 0 1 0.00000000 <br>
4 <br> 0-1 0 0.00000000 <br>-1 0 0 0.00000000 <br>
0 0 1 0.00000000 <br> 5 <br> 0 1 0 0.00000000 <br>
-1 1 0-0.00000001 <br> 0 0-1 0.00000000 <br> 6 <br>
0-1 0 0.00000000 <br> 1-1 0 0.00000001 <br> 0 0 1 0.00000000 <br>
7 <br> 0 1 0 0.00000000 <br> 1 0 0 0.00000000 <br>
0 0-1 0.00000000 <br> 8 <br> 1-1 0 0.00000001 <br>
0-1 0 0.00000000 <br> 0 0-1 0.00000000 <br> 9 <br>
1 0 0 0.00000000 <br> 0 1 0 0.00000000 <br> 0 0 1 0.00000000 <br>
10 <br> 1-1 0 0.00000001 <br> 1 0 0 0.00000000 <br>
0 0-1 0.00000000 <br> 11 <br> 1 0 0 0.00000000 <br>
1-1 0 0.00000001 <br> 0 0 1 0.00000000 <br> 12 <br>
0 1 0 0.00000000 <br>-1 1 0-0.00000001 <br> 0 0 1 0.50000000 <br>
13 <br> 0-1 0 0.00000000 <br> 1-1 0 0.00000001 <br>
0 0-1 0.50000000 <br> 14 <br>-1 1 0-0.00000001 <br>
0 1 0 0.00000000 <br> 0 0-1 0.50000000 <br> 15 <br>
-1 0 0 0.00000000 <br>-1 1 0-0.00000001 <br> 0 0 1 0.50000000 <br>
16 <br> 0 1 0 0.00000000 <br> 1 0 0 0.00000000 <br>
0 0 1 0.50000000 <br> 17 <br> 0-1 0 0.00000000 <br>
-1 0 0 0.00000000 <br> 0 0-1 0.50000000 <br> 18 <br>
1-1 0 0.00000001 <br> 0-1 0 0.00000000 <br> 0 0 1 0.50000000 <br>
19 <br> 1 0 0 0.00000000 <br> 0 1 0 0.00000000 <br>
0 0-1 0.50000000 <br> 20 <br>-1 1 0-0.00000001 <br>
-1 0 0 0.00000000 <br> 0 0-1 0.50000000 <br> 21 <br>
-1 0 0 0.00000000 <br> 0-1 0 0.00000000 <br> 0 0 1 0.50000000 <br>
22 <br> 1-1 0 0.00000001 <br> 1 0 0 0.00000000 <br>
0 0 1 0.50000000 <br> 23 <br> 1 0 0 0.00000000 <br>
1-1 0 0.00000001 <br> 0 0-1 0.50000000 <br> 24 <br>
<br><br>Equation of state: EOS2 (PRB52,8064) info 7<br> a,b,c,d -6054.753720 -428.329295 2151.094721 -3607.383690<br> V0,B(GPa),BP,E0 NaN NaN NaN<br> <br>
Equation of state: Murnaghan info 5<br> E=E0+[B*V/BP*(1/(BP-1)*(V0/V)**BP +1)-B*V0/(BP-1)]/14703.6<br> Pressure=B/BP*((V0/V)**BP -1)<br> V0,B(GPa),BP,E0 41942.4452 -8.0968 -0.3709 -6066.576702<br>
vol energy de(EOS2) de(Murnaghan) Pressure(GPa)<br> 151.6198 -6083.219846 -0.000408 0.000558 -19.117<br> 142.7010 -6083.226930 0.000115 -0.003972 -19.177<br>
173.0250 -6083.192747 -0.000502 0.001188 -18.981<br> 167.6737 -6083.201851 0.000263 0.003379 -19.014<br> 162.3224 -6083.209345 0.000487 0.003947 -19.047<br>
178.3763 -6083.183679 -0.000168 -0.000978 -18.948<br> 183.7276 -6083.173611 0.000212 -0.004155 -18.916<br> Sigma: 0.000340 0.002993<br> <br> Equation of state: Birch-Murnaghan info 7<br>
E = E0 + 9/16*(B/14703.6)*V0*[(eta**2-1)**3*BP + (eta**2-1)**2*(6-4*eta**2)]<br> --> eta = (V0/V)**(1/3)<br> Pressure = 3/2*B*(eta**7 - eta**5)*(1 + 3/4*(BP-4)*[eta**2 - 1])<br> V0,B(GPa),BP,E0 220684.5007 -0.0000 3.9901 -6082.514657<br>
vol energy de(Birch-Murnaghan) Pressure(GPa)<br> 151.6198 -6083.219846 -0.001343 -12.912<br> 142.7010 -6083.226930 0.000568 -3.503<br> 173.0250 -6083.192747 0.000077 -24.292<br>
167.6737 -6083.201851 0.000654 -22.479<br> 162.3224 -6083.209345 0.000384 -20.079<br> 178.3763 -6083.183679 0.000107 -25.634<br> 183.7276 -6083.173611 -0.000446 -26.596<br>
Sigma: 0.000646<br><br></div>