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
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