[Wien] GLLB-SC potential

[Gavin Abo]

Maybe it is a problem with your csh (or tcsh) version or the script when 
copied might have gotten corrupted.

You might try "dos2unix run_deltagllb_lapw" [1,2] on the script if you 
haven't already tried it to see if it helps or not.

You could also try the run_deltagllb_lapw.patch file at [3], but the 
patch must be ran on the original WIEN2k 18.2 file from WIEN2k_18.2.tar.

Worked fine for me with 64 bit Ubuntu 18.04.1 LTS and csh version 
20110502-3:

username at computername:~$ lsb_release -a
No LSB modules are available.
Distributor ID:    Ubuntu
Description: Ubuntu 18.04.1 LTS
Release:    18.04
Codename:    bionic
username at computername:~$ dpkg -l csh
Desired=Unknown/Install/Remove/Purge/Hold
| 
Status=Not/Inst/Conf-files/Unpacked/halF-conf/Half-inst/trig-aWait/Trig-pend
|/ Err?=(none)/Reinst-required (Status,Err: uppercase=bad)
||/ Name           Version Architecture Description
+++-==============-============-============-=================================
ii csh            20110502-3 amd64        Shell with C-like syntax
username at computername:~$ cd $WIENROOT
username at computername:~/WIEN2k$ wget 
https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/18.2/run_deltagllb_lapw.patch
...
2018-12-02 18:21:23 (69.9 MB/s) - ‘run_deltagllb_lapw.patch’ saved [570/570]

username at computername:~/WIEN2k$ patch -b run_deltagllb_lapw 
run_deltagllb_lapw.patch
patching file run_deltagllb_lapw
username at computername:~/WIEN2k$ cd ~/wiendata/test
Note: ~/wiendata/test above contains files after the "save_lapw" step in 
section 4.5.11 in WIEN2k 18.2 usersguide (page 58) [4].
username at computername:~/wiendata/test$ run_deltagllb_lapw
...
STOP  LAPW0 END
6.2u 0.0s 0:06.28 99.5% 0+0k 0+432io 0pf+0w

[1] 
https://wiki.metacentrum.cz/wiki/FAQ/Job_submission#I_have_a_problem_concerning_submission_of_a_script_for_PBS.2C_I_am_obtaining_an_error_message:_.22.5EM:_command_not_found.22._What_is_the_reason_of_this_problem_and_how_can_I_solve_it.3F.3F
[2] https://www.howtoinstall.co/en/ubuntu/xenial/dos2unix
[3] https://github.com/gsabo/WIEN2k-Patches/tree/master/18.2
[4] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf


On 12/2/2018 2:45 PM, Wien2k User wrote:
> Dear Professor;
> I used this file but I got the following errors:
> :command not found.
> :command not found.
> :command not found.
> set: Variable name must contain alphanumeric characters.
> I tried to see what the error was but I could not correct them
>
> Le dim. 25 nov. 2018 à 18:12, <tran at theochem.tuwien.ac.at 
> <mailto:tran at theochem.tuwien.ac.at>> a écrit :
>
>     Dear WIEN2k users,
>
>     For those who are interested in the GLLB-SC potential for
>     the calculation of the band gap, I attached a modified
>     version of the script run_deltagllb_lapw (used for the
>     calculation of the discontinuity). It is necessary to use
>     this new version of the script if the band structure or DOS
>     is calculated just after run_deltagllb_lapw was executed,
>     otherwise the results (for the BS or DOS) will be wrong.
>
>     For more details about the GLLB-SC potential, see the
>     user's guide or our recent paper:
>     https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.2.023802
>
>     F. Tran_______________________________________________
>
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