[Wien] Monoclinic setting in Wien2k-regarding
Dear Wien2k users, I would like to know if negative coordinates are allowed in StructGen module. As for a monoclinic setting, the standard is C12/m1 and if we convert it to a non-conventional setting B112/m, the various atomic positions (x, y and z) are coming negative. This was done in the module available in the Bilbao Server. Since it is one of the limitations of Wien2k, I would like to know if negative atomic positions are permissible in Wien2k. Suddhasattwa -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100114/06ab054b/attachment.htm
[Wien] Monoclinic setting in Wien2k-regarding
Since it is one of the limitations of Wien2k, I would like to know if negative atomic positions are permissible in Wien2k. No. But that is no problem, just take the complement (-0.38 == +0.62) Stefaan
[Wien] Partial ordering in UZr2
However, for calling the supercell program, a valid struct file has to be present. This struct file is the one for the completely ordered UZr2 structure -- hence you do have this file. The rest will be clear from the self-explanatory questions which the supercell program will ask you (have a look at www.wien2k.at as well, for Peter Blaha's introductory slides used at wien2k workshops -- this discusses the creation of supercells). Substitution of Zr-positions by U needs to be done only *after* the supercell has been created. Stefaan
[Wien] Monoclinic setting in Wien2k-regarding
In the case.struct file, only POSITIVE (between 0 and 0.999) fractional coordinates are allowed. However, w2web converts negative coordinates automatically to positive ones. Stefaan Cottenier schrieb: Since it is one of the limitations of Wien2k, I would like to know if negative atomic positions are permissible in Wien2k. No. But that is no problem, just take the complement (-0.38 == +0.62) Stefaan ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] Monoclinic setting in Wien2k-regarding
However, w2web converts negative coordinates automatically to positive ones. I didn't know that (spending 99% of the time at the command line). Smart w2web! Stefaan
[Wien] Monoclinic setting in Wien2k-regarding
I had similar experience with the WIEN code. I always remember WIEN97 (and wien in a box or in a boat) and I am always impressed by the evolution of the interface of this code and the functionalities provided by this DFT code. It was more than 10 years ago, and at this period there was no wien-list and we were mainly using command lines. In fact, I am always using a lot command lines but I also really appreciate the java interface. I would like to take this opportunity to thank the WIEN2k developpers who are always working hard to add new functionalities to this wonderful package. All the Best for WIEN2k code, developpers and users Xavier Stefaan Cottenier a ?crit : However, w2web converts negative coordinates automatically to positive ones. I didn't know that (spending 99% of the time at the command line). Smart w2web! Stefaan ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Problem with SRC_lapw1 compilation in Wien2K_09.02
Dear all Wien2k users and Peter Blaha, I am trying to compile wien2k version 09.02 on a machine of type Intel Xeon 2.5GHz with operating system Linux, fortran compiler Intel Fortran Compiler 11.1.064 and math libraries Intel MKL 10.2.3.029. For the compilation I used: O Compiler options:-FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback L Linker Flags: -L/opt/intel/mkl/10.2.3.029/lib/em64t-L/opt/Wien2K9/SRC_lib -Vaxlib -pthread P Preprocessor flags '-DParallel' R R_LIB (LAPACK+BLAS): -llapack_lapw -lblas_lapw -lpthread All SRC files compile very well, but in SRC_lapw1 I had the following errors: hamilt.o: In function `hamilt_': hamilt_tmp_.F:(.text+0x347c): undefined reference to `vdcos_' hamilt_tmp_.F:(.text+0x349d): undefined reference to `vdsin_' hamilt_tmp_.F:(.text+0x390a): undefined reference to `vdsincos_' hamilt_tmp_.F:(.text+0x392b): undefined reference to `vdinv_' . make[1]: *** [lapw1c] Error 1 make[1]: Leaving directory `/opt/Wien2K9/SRC_lapw1' make: *** [complex] Error 2 Copying programs WARNING: no executable found in SRC_lapw1. Check compile.msg in this directory done. Compile time errors (if any) were: SRC_lapw1/compile.msg:make[1]: *** [lapw1] Error 1 SRC_lapw1/compile.msg:make: *** [real] Error 2 SRC_lapw1/compile.msg:make[1]: *** [lapw1c] Error 1 SRC_lapw1/compile.msg:make: *** [complex] Error 2 Can someone help me? -- Ranyele Amorim Martins - UFSJ - 2010 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100114/a80828d3/attachment.htm
[Wien] Fermi surface in XCrySDen with data from wien2k parallel calculations
Dear Prof. Blaha and Wien2k users, I am trying to plot the Fermi surface in XCrySDen for a system with spin-orbit coupling. After I finish the self-consistency calculations by run_lapw -so -cc 0.0001 -i 40 -p I save the data and start the following to prepare the data for Fermi surface plotting with XCrySDen (k points have been prepared without shift as required by XCrySDen) --- x lapw1 -p x lapwso -p x lapw2 -so -fermi -p I then start the XCrySDEN and select File --- Open WIEN2k --- Fermi Surface (hit OK) --- Render Fermi Surface I then got error in reading the data. Note the panel of XCrySDen: Fermi Surface Preparation does not provide the case to run the calculations with spin-orbit coupling, that is, x lapw2 -so -fermi If I take off the -p option above, and I can plot the Fermi surface successfully. It makes me wonder whether I have missed some steps when -p option is used. I do notice that the file case.energy is empty when x lapw1 -p is executed. So I try running x sumpara -d after finishing x lapw2 -so -fermi - p, to no avail. I searched through the Wien2k archive and could not find a discussion on this issue. Your help/advice is appreciated. Jianxin
