Hi, I have a problem setting a monoclinic structure.
I am following the user's guide instructions, so I've transformed the structure (attached as a CIF file) to B-centered using SETSTRU: Initial Setting: C12/m1 (12) 12 21.205 12.530 3.859 90 93.30 90 13 S 1 8j 0.930870 0.881900 0.155420 S 2 4i 0.758850 0.000000 0.576840 N 3 8j 0.699840 0.821580 0.950210 C 4 4i 0.970680 0.000000 0.067430 C 5 8j 0.864350 0.946210 0.297000 C 6 8j 0.806560 0.891660 0.413140 C 7 8j 0.526830 0.901750 0.410820 C 8 4i 0.556000 0.000000 0.314410 C 9 4i 0.610570 0.000000 0.126780 C 10 8j 0.639100 0.902980 0.029960 H 11 8j 0.733470 0.849560 0.195300 H 12 8j 0.816030 0.833640 0.618280 H 13 8j 0.548710 0.827810 0.342280 Final structure Final Setting: B112/m (12) 12 #B112/m 21.2050 21.3336 12.5300 90.00 90.00 169.60 13 S 1 - 0.775450 -0.155420 0.881900 S 2 - 0.182010 -0.576840 0.000000 N 3 - -0.250370 -0.950210 0.821580 C 4 - 0.903250 -0.067430 0.000000 C 5 - 0.567350 -0.297000 0.946210 C 6 - 0.393420 -0.413140 0.891660 C 7 - 0.116010 -0.410820 0.901750 C 8 - 0.241590 -0.314410 0.000000 C 9 - 0.483790 -0.126780 0.000000 C 10 - 0.609140 -0.029960 0.902980 H 11 - 0.538170 -0.195300 0.849560 H 12 - 0.197750 -0.618280 0.833640 H 13 - 0.206430 -0.342280 0.827810 The proper case.struct is attached. Structure detection fails, either if I initialize with the "individual mode" ("view outputsgroup"): warning: !!! Bravais lattice has changed. sgroup found: 1 (P 1) Note that shift vector for this space group is defined , or if I run in "fast mode" (STDOUT): Number and name of space group: 1 (P 1) warning: !!! Bravais lattice has changed. <b>next is symmetry </b> > symmetry (16:16:17) gamma not equal 90 alpha(3) .gt. 91.0; reset to 90.1 0.003u 0.002s 0:00.04 0.0% 0+0k 2104+72io 9pf+0w This seems to contradict the user's guide: "For centered monoclinic lattices only the CXZ setting is supported and the *monoclinic angle must be gamma*"(pg. 39). I've also tried with B2/m11, with the following error: <b>next is sgroup </b> > sgroup (16:08:43) error: alpha = 93.300000 and not equal 90. Exiting now. error: alpha = 93.300000 and not equal 90. Exiting now. error: alpha = 93.300000 and not equal 90. Exiting now. 0.000u 0.001s 0:00.00 0.0% 0+0k 0+8io 0pf+0w error: command /home/daniel/wien2k/14.2/sgroup -wi btdmttf_tcnq.struct -wo btdmttf_tcnq.struct_sgroup -set-TOL=0.00001 failed <b>n stop error n </b> ------------------------------------- Details ------------------------------------ I am running wien2k version 14.2 on a machine of type cluster with Fedora 20 operating system, ifort (IFORT) 14.0.1 20131008 fortran compiler, and default math libraries. The purpose of my calculations is to get a good density to perform QTAIM. I am using w2web with the default values and 80 k-points in full BZ. ----------------------------------------------------------------------------------------------------------------- Thank you in advance, Daniel
btdm.cif
Description: Binary data
btdmttf_tcnq.struct
Description: Binary data
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