When attempting to do the following geometry, I noticed that the unit cell is loaded incorrectly in my build. I tried switching around which axis the acute angle was, and got the following results. In brief, the geometry is not loaded correctly and has spurious y-values added for many of the atoms. The direction of the offset in the unit cell vectors is not consistent either (compare the second and third outputs, which both put the angled component into a3).
My compilation is 6.1.1 with no external BLAS/LAPACK. The 64-to-32 transformation makes no difference, nor does dropping the numbers after the atoms. Do you have any idea why this may be appearing here? I've noticed occasional anomalies in the geometry loading on other builds, but nothing like this. Thanks for the help diagnosing this bug.
My base geometry:
geometry center noautosym noautoz print
system crystal
lat_a 3.50500
lat_b 2.47841
lat_c 35.00000
alpha 90.0d0
beta 90.0d0
gamma 54.736d0
end
U1 0.00 0.00 0.42487
U2 0.50 0.00 0.35406
U3 0.00 0.00 0.28325
U4 0.50 0.00 0.21244
U5 0.00 0.00 0.14162
U6 0.50 0.00 0.07081
U7 0.00 0.00 0.00000
end
which yields the following:
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 U1 92.0000 0.00000000 0.00000000 14.87045000
2 U2 92.0000 1.43091714 1.01179661 12.39210000
3 U3 92.0000 0.00000000 0.00000000 9.91375000
4 U4 92.0000 1.43091714 1.01179661 7.43540000
5 U5 92.0000 0.00000000 0.00000000 4.95670000
6 U6 92.0000 1.43091714 1.01179661 2.47835000
7 U7 92.0000 0.00000000 0.00000000 0.00000000
Lattice Parameters
------------------
lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.)
a1=< 2.862 2.024 0.000 >
a2=< 0.000 2.478 0.000 >
a3=< 0.000 0.000 35.000 >
a= 3.505 b= 2.478 c= 35.000
alpha= 90.000 beta= 90.000 gamma= 54.736
omega= 248.2
reciprocal lattice vectors in a.u.
b1=< 1.162 0.000 0.000 >
b2=< -0.949 1.342 0.000 >
b3=< 0.000 0.000 0.095 >
Using the same settings except with beta and gamma switched yields:
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 U1 92.0000 8.58537573 0.00000000 12.14172997
2 U2 92.0000 8.90701345 0.00000000 10.11815594
3 U3 92.0000 5.72365118 0.00000000 8.09458191
4 U4 92.0000 6.04528890 0.00000000 6.07100787
5 U5 92.0000 2.86172455 0.00000000 4.04714807
6 U6 92.0000 3.18336228 0.00000000 2.02357403
7 U7 92.0000 0.00000000 0.00000000 0.00000000
Lattice Parameters
------------------
lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.)
a1=< 3.505 0.000 0.000 >
a2=< 0.000 2.478 0.000 >
a3=< 20.207 0.000 28.578 >
a= 3.505 b= 2.478 c= 35.000
alpha= 90.000 beta= 54.736 gamma= 90.000
omega= 248.2
reciprocal lattice vectors in a.u.
b1=< 0.949 0.000 -0.671 >
b2=< 0.000 1.342 0.000 >
b3=< 0.000 0.000 0.116 >
and with alpha and gamma switched gives me:
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 U1 92.0000 0.00000000 8.58537573 12.14172997
2 U2 92.0000 1.75250000 7.15451345 10.11815594
3 U3 92.0000 0.00000000 5.72365118 8.09458191
4 U4 92.0000 1.75250000 4.29278890 6.07100787
5 U5 92.0000 0.00000000 2.86172455 4.04714807
6 U6 92.0000 1.75250000 1.43086228 2.02357403
7 U7 92.0000 0.00000000 0.00000000 0.00000000
Lattice Parameters
------------------
lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.)
a1=< 3.505 0.000 0.000 >
a2=< 0.000 2.478 0.000 >
a3=< 0.000 20.207 28.578 >
a= 3.505 b= 2.478 c= 35.000
alpha= 54.736 beta= 90.000 gamma= 90.000
omega= 248.2
reciprocal lattice vectors in a.u.
b1=< 0.949 0.000 0.000 >
b2=< 0.000 1.342 -0.949 >
b3=< 0.000 0.000 0.116 >
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