Thanks, I'll take a look. On Mon 7 Jan, 2019, 8:58 PM Thomas Brumme, <thomas.bru...@uni-leipzig.de> wrote:
> Dear Mohammad, > > first of all: > > Please take into account that I did the modifications to BoltzTraP more > than 4 years ago and didn't use the program since that time. > You really need to check the details by yourself. Do a test calculation > for some simple material - one where you have maybe one band > filled, with quadratic dispersion, where one can calculate everything also > by hand. Furthermore, the program will still give you the > conductivity and such in SI units for the 3D cell - you need to > multiply/divide at some point with the length of the cell in the z > direction. > It took me some time to get things right and I can't find the notes at the > moment as I meanwhile needed to move 2 times. > > The modifications: > > In the src directory of the BoltzTraP 1.2.5, I modified 2 files, > fermiintegrals.F90 and gmlib2.F90. > The changes are given in the attached fermiintegrals.diff and gmlib2.diff. > Yet, these also include some commented tests I did at this time. > > AGAIN: Please check carefully, I cannot guarantee anything and be sure > that you get the units right (3D compared to 2D). > Read the original BoltzTraP paper! > > Regards > > Thomas > > On 01/03/19 14:41, Ubaid Mohd wrote: > > 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 <onlymub...@gmail.com> 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 <onlymub...@gmail.com> 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 <risingher...@gmail.com> >>> 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. physdk...@gist.ac.kr >>>> >>>> >>>> **************************************************************************/ >>>> >>>> ------------------------------ >>>> >>>> Message: 4 >>>> Date: Wed, 26 Dec 2018 13:42:08 +0530 >>>> From: Ubaid Mohd <onlymub...@gmail.com> >>>> To: users@lists.quantum-espresso.org >>>> 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 >>>> users@lists.quantum-espresso.org >>>> https://lists.quantum-espresso.org/mailman/listinfo/users >>> >>> > > _______________________________________________ > users mailing > listusers@lists.quantum-espresso.orghttps://lists.quantum-espresso.org/mailman/listinfo/users > > > -- > Dr. rer. nat. Thomas Brumme > Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry > Leipzig University > Phillipp-Rosenthal-Strasse 31 > 04103 Leipzig > > Tel: +49 (0)341 97 36456 > > email: thomas.bru...@uni-leipzig.de > >
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