This fixed the problem. init_lapw runs ok now. Thank you! (I knew it was most likely to be my handling problem)
On Mon, Nov 11, 2024 at 10:33 AM Peter Blaha <peter.bl...@tuwien.ac.at> wrote: > You should NOT copy any executable to your working directory. > > Instead, locate the "WIENROOT" directory, change into it and execute > > ./userconfig_lapw > > This will set the path in your .bashrc file. logout/login again. > > change into a fresh data directory and run all commands there (without > the "./" at the beginning, so just > init_lapw .... or x lstart > > > > -- > ----------------------------------------------------------------------- > Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-158801165300 > Email: peter.bl...@tuwien.ac.at > WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at > ------------------------------------------------------------------------- > > Dear Wien users, > > I am running WIEN2k 23.2 on NERSC Perlmutter > (https://docs.nersc.gov/systems) with the Cray operating system. I am > not running parallel jobs using many nodes. I am just running an > interactive session on a login node to learn the WIEN2k code. > > I have compiled the code using GNU compilers and cray-libsci for the > math libraries. I believe I have compiled successfully and built most of > the executables (at least the serial ones). > > I just want to run a few simple examples of scf calculation to know the > workflow. I picked MnO as the first case (MnO.struct attached). > > I copied all needed executables into the directory containing the > .struct file, > then I executed in command line: > ./init_lapw -vxc 13 -ecut -6.0 -rkmax 7 -numk 500 > > The program passed setrmt, nn, sgroup, symmetry steps, and stopped at > the lstart step. > It complains: "lstart: Command not found" > > I checked that I have the executable "lstart" in the current directory. > Then I tried to execute the rest steps individually, > ./x lstart > ./x kgen > ./x dstart > Now lstart seems passed, but at the end I got another error: "STOP > DSTART - Error" > > A screenshot of the complete screen output is also attached. > > I searched the mail list but couldn't find a similar error description, > so I am seeking help here. > > I am not sure if it's something very basic (files, commands) that I > handled wrong, > or if there's any problem in my input file or even compiled anything wrong. > > Thanks for any hint. > > Best, > Long > > > _______________________________________________ > 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 >
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