[Wien] "Local rotation matrix not orthogonal" in wplotc

[Peter Blaha]

Hi,

Yes this is a rounding / accuracy problem.

However, you cannot simply change the rotloc in case.struct to more 
digits, since this is read with a fixed format.

Instead, you must change the code.

Edit in SRC_wplot/modules_rc.F   the definition of

        MAT_TOL = 1e-10_DPk
to something less accurate (eg. 1e-8 or -6)

Please let me know which value worked for you.

Regards

Am 11.10.2019 um 07:24 schrieb Takuma Ogasawara:
> Dear wien2k users,
> 
> I got an error as written in subject when I run wplot.
> The local rotation matrices is
> 
> LOCAL ROT MATRIX:    0.7071068-0.7071068 0.0000000
>                       0.7071068 0.7071068 0.0000000
>                       0.0000000 0.0000000 1.0000000
> 
> in case.struct file (except the identity matrix) .
> The product of this matrix and its transpose is
> 
> 1.00000005321248 0                                0
>                  0 1.00000005321248               0
>                  0 0                                1
> 
> Thus I guess it is a problem of precision that
> float is used in case.struct file and double is used in wplot.
> 
> Then I change from 0.7071068 to 0.7071067811865476(double representation).
> The other error massage was displayed as follows
> 
>      At line 1084 of file util_w2w.F (unit = 20, file = 'wannier.struct')
>      Fortran runtime error: Bad value during floating point read"
> 
> Do anyone know how to solve this problem?
> 
> Thanks in advance.
> 
> with regards,
> 
> Takuma Ogasawara
> ------------------
> Dept. Phys., Faculty of Sci., Tohoku Univ.
> Nano Solid State Physics Lab.
> Zipcode:980-8577 2-1-1, Katahira, Aoba-ku, Sendai-shi, Miyagi-prefecture
> Tohoku University, WPI-AIMR main building, Floor 3, Room 3B
> Zipcode980-8578 6-3, Aza-Aoba, Aramaki, Aoba-ku, Sendai-shi,
> Miyagi-prefecture
> Tohoku University, Department of Physics, Building A, Room 319
> 
> mail:takuma.ogasawara... at dc.tohoku.ac.jp
> TEL: +81 090-1542-3269
> -------------------
> 
> 
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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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