[Wien] Problem running fold2bloch interface with wien2k_17

[Rubel, Oleg]

Dear Dibya,

thanks for sharing the error. It is a nice case when the error message is helpful and tells you exactly what went wrong and how to fix (please read) 😊

The input arguments were changed (around Aug 2022) to accommodate a full 3x3 transformation matrix P (not just multipliers for each lattice vector). Your matrix will, probably, be "'2 0 0:0 2 0:0 0 2'". Watch out for double quotes! It is strange, but I found them needed to pass the argument as a whole string. (Does anyone have better suggestion?)

If you need more insight, please check fold2Bloch Guide: https://github.com/rubel75/fold2Bloch-Wien2k/wiki/fold2Bloch-Guide
The ultimate level of details can be found in this manuscript: https://arxiv.org/abs/2301.02696

Good luck
Oleg

P.S. Please let me where you got the old format "~/fold2Bloch/fold2Bloch -c Ga8As7Bi1.vector 2:2:2", so we can go back and change the documentation where possible.

> -----Original Message-----
> From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> On Behalf Of
> DibyaR Prakash
> Sent: Tuesday, April 18, 2023 10:29 AM
> To: wien at zeus.theochem.tuwien.ac.at
> Subject: [Wien] Problem running fold2bloch interface with wien2k_17
> 
> Dear Wien2K users,
> 
> I have a problem running fold2boch command . I install fold2bloch program
> using make command.
> fold2bloch excitable is generated.
> However when I run the tutorial.
> # ~/fold2Bloch/fold2Bloch -c Ga8As7Bi1.vector 2:2:2 I got the following error,
> 
> 
>  **************************
>  **     fold2Bloch       **
>  ** version Jul 12, 2022 **
>  **************************
> Detected 3 input arguments
> Checking prerequisite files...
> Ga8As7Bi1.vector  vector file found
>  Unable to read the Dp2s(1,:) matrix
>  Relevant input line = 2:2:1
>  Parsed input section = 2
>  while expected 3 numerical values separated by space.
> ERROR: Unable to recognize command line options. Possible options are:
> fold2Bloch -h # get help
> fold2Bloch -r case.vector[_1] "'P11 P12 P13:P21 P22 P23:P31 P32 P33'" #
> real calculation (inversion symm.) no SO fold2Bloch -c case.vector[_1] "'P11
> P12 P13:P21 P22 P23:P31 P32 P33'" # complex calc. (no inv. symm.) no SO
> fold2Bloch case.vector[_1] "'P11 P12 P13:P21 P22 P23:P31 P32 P33'" #
> complex calc. implied no SO fold2Bloch -so case.vectorso[_1]
> case.vectorsodn[_1] case.normsoup[_1] case.normsodn[_1] "'P11 P12
> P13:P21 P22 P23:P31 P32 P33'" # spin-orbit without -sp fold2Bloch -so
> case.vectorsoup[_1] case.vectorsodn[_1] case.normsoup[_1]
> case.normsodn[_1] "'P11 P12 P13:P21 P22 P23:P31 P32 P33'" # spin-orbit
> with -sp
> 
> Notes:
> (1) [P] matrix (internally called Dp2s) is used to transform primitive a_p to
> supercell a_s lattice vectors (same as in VESTA):
>        a_s(i) = sum_j a_p(j)*P(j,i)      i,j = 1, 2, 3
> (2) Use quotations to input the [P] matrix _exactly_ as shown in this help
> (3) Tutorials can be found at https://github.com/rubel75/fold2Bloch-
> Wien2k/wiki
> 
> 
> The log file is attached.
> 
> 
> Thank you in advance.
> 
> 
> Dibya Prakash Rai
> -----------------------------------------
> 
> Assistant Professor
> 
> Physical Sciences Research Center(PSRC)
> 
> Pachhunga University College
> 
> Aizawl,Mizoram
> 
> India-796001
> 
> Mobile:8132832252
> -----------------------------------------
> https://www.researchgate.net/profile/Dibya_Rai
> https://scholar.google.co.in/citations?user=rQvHHw8AAAAJ&hl=en