Dear users, Is there any need to change the any *.F90 file in the BoltzTrap code to make the code for 2D materials, if yes, which file to be edit for using the code in 2D materials? Thanks and regards
*Mohammad Ubaid* *PhD Research Scholar* *Department of Physics* *Jamia Millia Islamia University* *New Delhi - 110025* On Thu, Dec 27, 2018 at 10:48 AM Ubaid Mohd <[email protected]> wrote: > Hi sir, > I tried with > " print(nsym) > except: > nsym=1" > after code " i += 1 " in line 115. > But still I am getting the error; > File "./qe2boltz.py", line 117 > print(nsym) > ^ > IndentationError: unindent does not match any outer indentation level > Here is my edited script and nscf output. Please have a look. > Thanks and Regards > *Mohammad Ubaid* > *PhD Research Scholar* > *Department of Physics* > *Jamia Millia Islamia University* > *New Delhi - 110025* > > > On Wed, Dec 26, 2018 at 5:36 PM Ubaid Mohd <[email protected]> wrote: > >> I am not able to fix because I don't know python. Here is my script, so >> could you please fix that and send the script. >> Regards >> *Mohammad Ubaid* >> *PhD Research Scholar* >> *Department of Physics* >> *Jamia Millia Islamia University* >> *New Delhi - 110025* >> >> >> On Wed, Dec 26, 2018 at 5:28 PM DongKyu Lee <[email protected]> >> wrote: >> >>> Dear Ubaid Mohd, >>> >>> The python script can not find symmetry-information when "nosym = >>> .true.". >>> It will be fixed by adding code to handle error exception. >>> I solved the problem as adding >>> " >>> try: >>> print(nsym) >>> except: >>> nsym=1 >>> " >>> after code " i += 1 " in line 115. >>> >>> Sincerely, >>> >>> /************************************************************************ >>> >>> >>> Dongkyu Lee / Master Candidate >>> Computational Many-Body Physics Group >>> Department of Physics and Photon Science >>> Gwangju Institute of Science and Technology [GIST] >>> Gwangju 61005, South Korea >>> >>> Office. +82-62-715-2855 >>> Mobile. +82-10-5000-0016 >>> Email. [email protected] >>> >>> >>> **************************************************************************/ >>> >>> ------------------------------ >>> >>> Message: 4 >>> Date: Wed, 26 Dec 2018 13:42:08 +0530 >>> From: Ubaid Mohd <[email protected]> >>> To: [email protected] >>> Subject: [QE-users] QE_2_BoltzTrap >>> Message-ID: >>> < >>> cacgvgwgbqb7zfv+ihuhehjupvznmz0vc-epovpzgy+xqsea...@mail.gmail.com> >>> Content-Type: text/plain; charset="utf-8" >>> >>> Dear users, >>> I am using BoltzTrap for thermoelectric properties. I am following the >>> steps like scf and nscf calculation, then using the script qe2boltz.py >>> to >>> convert the data for BoltzTrap. Some times script converts the data >>> without >>> any error and some times I got this error: >>> Traceback (most recent call last): >>> File "/pkg/chem/boltztrap125/util/qe2boltz.py", line 253, in <module> >>> sys.exit(main()) >>> File "/pkg/chem/boltztrap125/util/qe2boltz.py", line 130, in main >>> for ir in range(nsym): >>> UnboundLocalError: local variable 'nsym' referenced before assignment. >>> I am unable to sort out the error but I can say it may be due nscf >>> input. >>> So please guide me how to sort out this error? >>> Thanks and regards >>> *Mohammad Ubaid* >>> *PhD Research Scholar* >>> *Department of Physics* >>> *Jamia Millia Islamia University* >>> *New Delhi - 110025* >>> _______________________________________________ >>> users mailing list >>> [email protected] >>> https://lists.quantum-espresso.org/mailman/listinfo/users >> >>
_______________________________________________ users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
