Re: [Wien] Problem in x-optic

Thank you so much sir. Now it is working fine. Best Regards On Sun, Feb 16, 2020 at 12:33 AM Peeyush kumar kamlesh < peeyush.physik@gmail.com> wrote: > Dear Sir, > Last time when I was calculation optical properties using hf potential > then i got some error. Then Peter Blaha sir suggested

Re: [Wien] Problem in x-optic

I'm using the WIEN2k 19.1 opticpara_lapw file that fixed the hf bug that Prof. Blaha sent to mailing list on November 14, 2019 [1].  The / is there in Prof. Blaha's fixed opticpara_lapw file. Using the file you sent with / not there, I get the errors that you report. cat: .case.symmat_1: No

Re: [Wien] Problem in x-optic

Dear Sir, Last time when I was calculation optical properties using hf potential then i got some error. Then Peter Blaha sir suggested to remove that /. And problem was solved by doing this. Thats why this / is not here. Best Regards On Sat, Feb 15, 2020 at 11:52 PM Peeyush kumar kamlesh <

Re: [Wien] Problem in x-optic

There is an error in your opticpara_lapw script. The "/" that should be at the end of about line 42 before the "#" is missing. It should be: set scratch=`echo $SCRATCH  | sed -e 's/\/$//'`/ # we are afraid However, you have: if ( $?SCRATCH && $SCRATCH != '') then   set scratch=`echo

Re: [Wien] Problem in x-optic

Dear Gavin Sir, opticpara_lapw file is as follows: #!/bin/tcsh -f # # Run optic in parallel mode # # $Author: M.Lee $ # touch .lock_ foreach i (.lock_*) rm $i end onintr exit set name = $0 set bin = $name:h #default directory for WIEN-executables if !(-d $bin) set bin = . set

Re: [Wien] Problem in x-optic

Dear Gavin Sir, 1. I tried with opticpara_lapw.patch but problem is still same. 2. w2web output has .case.symmat_1 file. 3. in .bashrc file SCRATCH is set to ./ 4. I am using parallel calculation and my .machine file is as follows: # 100:localhost 100:localhost 100:localhost 100:localhost

Re: [Wien] Problem in x-optic

Thank you Gavin Sir and Laurence Marks sir, I will try to do it as per your instructions. Then I will tell you. On Sat, Feb 15, 2020 at 7:34 AM Peeyush kumar kamlesh < peeyush.physik@gmail.com>

Re: [Wien] Problem in x-optic

If you are not using the WIEN2k 19.1 patches to opticpara_lapw and joint.f, refer to the README at [1], you may want to try them to see if they improve the behavior. Your optic.def file has: ./case.symmat It looks like your w2web output has: cat: .case.symmat_1: No such file or directory

Re: [Wien] Problem in x-optic

What is the name of the directory, i.e. do "pwd"? Why are you using the same name? I really do not understand your response! --- Prof Laurence Marks "Research is to see what everyone else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu On

Re: [Wien] Problem in x-optic

Dear Laurence Marks Sir, Thank you so much for replying to my email. And I am sorry for providing the different name of directory, it is my fault. But the name of directory in wien2k is same for all

Re: [Wien] Problem in x-optic

Wien2k is setup so that the name of the directory you are using, what we call the "case", provides information about the specific problem. For example, if one is performing calculations on titanium carbide, the standard approach would be to use "TiC" for the name of the directory. Then TiC.struct

Re: [Wien] Problem in x-optic

Sir, Greetings! Problem still exists. Error is appearing during running JOINT. Details of optic.def file as follows: 4, './case.mommat2' , 'UNKNOWN', 'FORMATTED', 0 5, 'case.inop' , 'OLD', 'FORMATTED', 0 6, 'case.outputop' , 'UNKNOWN', 'FORMATTED', 0 3, './case.symmat' , 'UNKNOWN',

Re: [Wien] Problem in x-optic

Dear Blaha Sir, When I run JOINT it is showing following error: 'JOINT' - can't open unit: 3 'JOINT' - filename: ./KScC.symmat 'JOINT' - status: OLD form: FORMATTED Best Regards On Fri, Feb 14, 2020 at 12:07 AM Peeyush kumar kamlesh < peeyush.physik@gmail.com> wrote: >

Re: [Wien] Problem in x-optic

Dear Sir, Thank you so much for you kind reply. I did not try joint. If it looks OK then i can try for joint and kram. On Thu, Feb 13, 2020 at 11:42 PM Peeyush kumar kamlesh < peeyush.physik@gmail.com> wrote: > Dear Blaha Sir and Gavin Sir, > I am using WIEN2k_19.1. I read the previous

Re: [Wien] Problem in x-optic

I guess there is NO error. Did you try and continue with joint ??? It was only lazyness in the script, that it would try to combine files even if they don't exist because of your input options. I guess the latest WIeN2k has this fixed. Am 13.02.2020 um 19:12 schrieb Peeyush kumar kamlesh:

Re: [Wien] Problem in x-optic

At a minimum do "cat *.error" and read this information. Also look in case.dayfile at the end, and the optics output file. Maybe someone can guess, but currently there is no information for a reasonable guess. On Thu, Feb 13, 2020 at 12:12 PM Peeyush kumar kamlesh <

Re: [Wien] Problem in x-optic

Dear Blaha Sir and Gavin Sir, I am using WIEN2k_19.1. I read the previous problems. But I am unable to find out the solution of my problem. Kindly look into it On Thu, Feb 13, 2020 at 1:16 AM Peeyush kumar kamlesh < peeyush.physik@gmail.com> wrote: > Sir, > When I run the following command,