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<https://github.com/gsabo/WIEN2k-Patches/blob/master/21.1/calLa_Pre_elast.patch> in calLa_Pre_elast.f file of SRC_IRelast folder ? Patch is : 310c310 < 101 format(' V0,B(GPa),BP,E0',3f15.4,f18.6) --- > 101 format(16x,3f15.4,f18.6) Can you please tell me so. ________________________________ From: AJAY SINGH VERMA <ajay_...@hotmail.com> Sent: Tuesday, September 6, 2022 4:52 PM To: wien-requ...@zeus.theochem.tuwien.ac.at <wien-requ...@zeus.theochem.tuwien.ac.at>; wien zeus <wien@zeus.theochem.tuwien.ac.at> Subject: Re: 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 is executable what should be done next to remove error ________________________________ From: AJAY SINGH VERMA Sent: Tuesday, September 6, 2022 2:09 PM To: wien-requ...@zeus.theochem.tuwien.ac.at <wien-requ...@zeus.theochem.tuwien.ac.at>; wien zeus <wien@zeus.theochem.tuwien.ac.at> Subject: 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 directory head: cannot open 'TiC.inm' for reading: No such file or directory no TiC.clmsum(_old) file found, which is necessary for lapw0 ! grep: *scf1*: No such file or directory grep: lapw2*.error: No such file or directory > stop error ----------------------------------------------------- ERROR status in Styp3_-2.0 I have tried earlier given solutions (below) but cant remove error. 1. chmod +x * 2. 3. "Please move (not copy) initIR_lapw from SRC_IRelast/script-elastic to WIEN2k directory and then run it again." 4. giving path in initIR_lapw Kindly help.
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