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

[Takuma Ogasawara]

Dear Professor Blaha,

I'm appreciated for your early response.
I tried following your advise.

1, Edit in SRC_wplot/modules_rc.F
     MAT_TOL = 1e-10_DPk     to     1e-6_DPk
2, Recompile wplot

Then, wplot run without any errors.
Thank you very much for your help.

Best regards,
Takuma

On 2019/10/11 15:07, Peter Blaha wrote:
> 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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>