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-boun...@zeus.theochem.tuwien.ac.at> On Behalf Of > DibyaR Prakash > Sent: Tuesday, April 18, 2023 10:29 AM > To: wien@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 _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
