Re: [Wien] Error while running IRelast - calljob_lapw

See previous post at the following link with additional details on applying calLa_Pre_elast.patch: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21884.html On 9/6/2022 7:44 AM, AJAY SINGH VERMA wrote: Dear Sir, I am using WIEN2k 21.1 with the gfortran compiler. For the

Re: [Wien] Getting Identical Band Structure for Spin Up and Down When Turn On SOC

Thank you so much! Best, Xudong ___ 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

Re: [Wien] Getting Identical Band Structure for Spin Up and Down When Turn On SOC

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06561.html https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03239.html On 06.09.2022 18:06, Xudong Huai wrote: Dear WIEN2k users, I am running a PBE+SP+SOC calculation on MnSi. The OS is Rocky Linux 8.6. WIEN2k

[Wien] Getting Identical Band Structure for Spin Up and Down When Turn On SOC

Dear WIEN2k users, I am running a PBE+SP+SOC calculation on MnSi. The OS is Rocky Linux 8.6. WIEN2k was compiled with intel-oneapi-compilers 2022.1.0, the MPI version is intel-oneapi-mpi 2021.6.0, the math libraries are intel-oneapi-mkl 2022.1.0, fftw is 3.3.10. I want to get the spin-polarized

Re: [Wien] Error while running IRelast - calljob_lapw

Dear Sir, I am using WIEN2k 21.1 with the gfortran compiler. For the patch work, do I need to add following calLa_Pre_elast.patch in calLa_Pre_elast.f file of SRC_IRelast folder ? Patch is : 310c310 < 101 format('

Re: [Wien] Error while running IRelast - calljob_lapw

Maybe you are using an old WIEN2k version, the "x: Command not found" happened a lot in an older WIEN2k version. To have the least problems with IRelast, you may want to consider upgrading to latest WIEN2k (currently, 21.1) using Intel oneAPI for the compiler.  If you use WIEN2k 21.1 with

Re: [Wien] Error while running IRelast - calljob_lapw

Dear Sir/Mam As per your suggestion, the result of following commands show that initIR_lapw is executable ls -all initIR_lapw -rwxr-xr-x 1 rashmi rashmi 20670 Sep 5 23:06 initIR_lapw if [ -x initIR_lapw ]; then echo "File is executable"; else echo "File is not executable"; fi rely comes file

Re: [Wien] Error while running IRelast - calljob_lapw

N.B., the link I sent assumes that you are using the "bash" shell. With another shell the output of the command "ls" will be the same, but the scripts to give a nice printout would be different. -- Professor Laurence Marks Department of Materials Science and Engineering, Northwestern University

Re: [Wien] Error while running IRelast - calljob_lapw

Color is not a good diagnostic as it varies with OS, terminal and user preferences. Often executables do not show as green, so this answer is not correct. Look at https://www.baeldung.com/linux/bash-check-file-executable for how to read the output of the "ls" command. This will always work. --

Re: [Wien] Error while running IRelast - calljob_lapw

Please check whether initIR_lapw is as an Executable program or not. Usually color of EXE program is as green color when you get "ls" in terminal. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] Error while running IRelast - calljob_lapw

Dear all, While running elastic constant of cubic TiC, this is the error encountered root/Wien2k/SRC_IRelast/script-elastic/x: Command not found. \n stop error \n clmextrapol_lapw did not extrapolate new density because of missing TiC.rsp head: cannot open 'TiC.inm' for reading: No such file or