Re: [Wien] Error while running IRelast - calljob_lapw

Thanks, I created a command_init_lapw.patch for this, which is available at [1]. However, to more easily apply it, I used the following three terminal commands: username@computername:~$ cd $WIENROOT/SRC_IRelast/script-elastic username@computername:~/WIEN2k/SRC_IRelast/script-elastic$ wget

Re: [Wien] Error while running IRelast - calljob_lapw

There are two ways: 1-Repeat your example again and in section Enter Data for auto initialization give L-max 8 otherwise 8.0 2- edit file "auto_init_lapw" and correct L-max as: initIR_lapw -lmax 8 Otherwise initIR_lapw .-lmax 8.0 With best, Morteza

Re: [Wien] Error while running IRelast - calljob_lapw

Your TiC.in1 file has the line:  7.0 8.0   4   ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB) However, it has to be:  7.0 8     4   ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB) The problem is you have a float (8.0) but it must be an integer (8). On 9/7/2022 7:40 AM, AJAY SINGH

Re: [Wien] Error while running IRelast - calljob_lapw

sir, What is to be done to rectify this and where I have done wong From: AJAY SINGH VERMA Sent: Wednesday, September 7, 2022 6:35 PM To: wien-requ...@zeus.theochem.tuwien.ac.at ; wien zeus Subject: Re: Error while running IRelast - calljob_lapw Dear Sir,

Re: [Wien] Error while running IRelast - calljob_lapw

On page 138 of the WIEN2k 21.1 usersguide [1], you should see in the case.in1 format that MAX L IN WF is an integer (10).  However, the TiC.in1 you sent incorrectly has a float for that value (8.0) when it needs to be an integer (8). [1]

Re: [Wien] Error while running IRelast - calljob_lapw

Dear Sir, TiC.in1 is attached... From: AJAY SINGH VERMA Sent: Wednesday, September 7, 2022 6:20 PM To: wien-requ...@zeus.theochem.tuwien.ac.at ; wien zeus Subject: Re: Error while running IRelast - calljob_lapw Dear All, After applying patch as suggested by

Re: [Wien] Error while running IRelast - calljob_lapw

The "Fortran runtime error: Bad integer for item 2 in list input" is likely because in TiC.in1 file the program cannot find a integer that it is looking for.  For example, it might be needing to read an integer (8), but maybe a float value (8.0) got accidentally put there instead.  If you need

Re: [Wien] Error while running IRelast - calljob_lapw

Dear All, After applying patch as suggested by Sir Gavin Abo, now I am getting this underlined error ## Start for AUTO intialization Styp3_-2.0 ## 2 Atoms found: with labels Ti1 C 1 generate atomic configuration

Re: [Wien] Error while running IRelast - calljob_lapw

Your problem means in the IRelast package initIR_lapw is not run correctly. Please ckeck: 1-Is it initIR_lapw as a executable program? 2- can you run initIR_lapw in the batch mode. initIR_lapw - b Creat a struct file and run initIR_lapw -b 3- Which dir/subdir have you got initIR_lapw

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] 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