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...@dc.tohoku.ac.jp
TEL: +81 090-1542-3269
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