Re: [Wien] BoltzTrap-electronic thermal conductivity

Your understanding is correct.  The BoltzTraP code solves an approximation of the electronic Boltzmann transport equation that outputs electronic thermal conductivity per relaxation time (ke/τ). On the other hand, the phonon Boltzmann transport equation for example has to be solved to get the

Re: [Wien] BoltzTrap

Thanks *From:* Wien on behalf of Gavin Abo *Sent:* Saturday, September 26, 2020 4:03:08 AM *To:* wien@zeus.theochem.tuwien.ac.at *Subject:* Re: [Wien] BoltzTrap If you are using Ubuntu (currently 20.04.1 LTS) [1], th

Re: [Wien] BoltzTrap

ks if I am not wrong otherwise correct this statement. Thanks From: Wien on behalf of Gavin Abo Sent: Saturday, September 26, 2020 4:03:08 AM To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] BoltzTrap If you are using Ubuntu (currently 20.04.1 LTS) [1], th

Re: [Wien] BoltzTrap

If you are using Ubuntu (currently 20.04.1 LTS) [1], the download and install can be done with one terminal command, which is: pip3 install BoltzTraP2 If you are using another operating system distribution and the above command does not work, then you may need to use instead: pip install

Re: [Wien] BoltzTrap

Check out the "unsupported software" page at www.wien2k.at Am 25.09.2020 um 16:23 schrieb Karima Karim: Dear user wien2k ,I want to calculated BoltzTrap transport properties in code wien2k ,tell me how To download and install of BoltzTrap ___ Wien

Re: [Wien] BoltzTrap

Google "how to install boltztrap in wien2k" _ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu On Fri, Sep 25, 2020, 09:24 Karima Karim wrote: > Dear user wien2k ,I want to

Re: [Wien] boltztrap patches

The patching of WIEN2k 11.1 basically became WIEN2k 19.1.  So, I recommended installing 19.1.  The changes that have been made to WIEN2k since that old 11.1 version are described on the updates page [1]. I believe BoltzTraP 1.2.5 has become obsolete.  It also seems to have limited or no

Re: [Wien] BoltzTraP transport properties

Thank you Gavin it work yes the problem is the NOCAL instead CAL thank you very much again 2017-07-21 3:49 GMT+02:00 Gavin Abo : > Sounds like that fixed the problem for you [1]. If not, do you have NOCALC > instead of CALC in case.intrans [2,3]? > > [1]

Re: [Wien] BoltzTraP transport properties

Sounds like that fixed the problem for you [1]. If not, do you have NOCALC instead of CALC in case.intrans [2,3]? [1] gather_energy.patch: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13418.html [2]

Re: [Wien] BoltzTraP transport properties

thank you Karima I gathered the energy's files 2017-07-21 3:41 GMT+02:00 karima Physique : > If you run a parallel calculation, you must first lunch the command: > gather_energy.pl > > 2017-07-21 3:35 GMT+02:00 Lagoun brahim : > >> hallo every

Re: [Wien] BoltzTraP transport properties

If you run a parallel calculation, you must first lunch the command: gather_energy.pl 2017-07-21 3:35 GMT+02:00 Lagoun brahim : > hallo every one > > i am doing a transport properties calculation with (wien2k14.2+BoltzTraP > 1.2.5) code but when i execute: x_trans

Re: [Wien] Boltztrap installtion

http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11850.html On 4/25/2016 10:41 PM, Rajneesh Chaurasiya wrote: Dear Sir, Please suggest me steps used to install a Boltztrap package... Thank you.. -- Thanks & Regards Rajneesh Chaurasiya Junior Research Fellow IIT,Jodhpur,

Re: [Wien] Boltztrap for spin polarized materials

Hi Gavin Thanks it works... Thanks for your input... Regards On Sun, Mar 8, 2015 at 9:11 PM, Gavin Abo gs...@crimson.ua.edu wrote: In a terminal, run: path-to-BoltzTraP/src/x_trans -h BoltzTraP Change path-to-BoltzTraP to where BoltzTraP is located on your system. For example,

Re: [Wien] Boltztrap for spin polarized materials

In a terminal, run: path-to-BoltzTraP/src/x_trans -h BoltzTraP Change path-to-BoltzTraP to where BoltzTraP is located on your system. For example, path-to-BoltzTraP on my system is ~/boltztrap-1.2.5: ~/boltztrap-1.2.5/src/x_trans -h BoltzTraP In the output, you should see that you need the

Re: [Wien] BoltzTraP

1) Download BoltzTraP.tar.bz2 from http://www.icams.de/content/?page_id=356 2) Change to and extract it in your home directory in a terminal with the two commands: cd ~ tar xvf BoltzTraP.tar.bz2 3) Edit the Makefile in a text editor like gedit; in the terminal, for example, with the two

Re: [Wien] Boltztrap -so running indefinitely

Thank you Gavin I recompiled Boltztrap with ifort and the -so option has started working. I am not sure why I installed it in the first place with gfortran. May be thats the default for Boltztrap and I did not modify the makefile. But thank you for realizing this. It is working fine now.

Re: [Wien] Boltztrap -so running indefinitely

Thanks Gavin for the suggestion. I tried to run BoltzTraP for Bi2Te3 (provided in tests folder of BoltzTrap). The same issue as explained earlier happened. So I am attaching the details in some files. BoltzTraP.def says: 5,'Bi2Te3.intrans', 'old','formatted',0 6,'Bi2Te3.outputtrans',

Re: [Wien] BoltzTraP Code ( version 1.2.5 ) getting graphics for thermoelectric properties

In the BoltzTrap code file, see Table 1.2 in UserGuide.pdf. For example, you should see that the Seebeck coefficient (S) will be in column 5 of case.trace. You can create a graphic of the data in your favorite graph program like Origin, Excel, etc. An example was also given before using

Re: [Wien] boltztrap error

I think case.engre might be created by BoltzTraP when it is ran with CALC in case.intrans [http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg04755.html]. On 6/6/2014 7:06 AM, idris.09 idris wrote: Dear Wien2k users I am having a problem in running boltztrap. i have installed