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

[Wien] BoltzTrap-electronic thermal conductivity

I would like to inquire about the BoltzTraP code implementedin the WIEN2k package. I am uncertain whether it neglects lattice thermalconductivity, as there are conflicting claims suggesting that BoltzTrap mayonly focus on electronic thermal conductivity. Your feedback on this matterwould be

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

[Wien] BoltzTrap

Dear user wien2k ,I want to calculated BoltzTrap transport properties in code wien2k ,tell me how To download and install of BoltzTrap ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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

[Wien] boltztrap patches

Hello Sir i have faced problem while linking boltztrap with wien2k(11.1)There is no patch availabe for wien2k11.1 on net. Kindly help me how can i link in this situation Regards Kiran ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

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

[Wien] BoltzTraP transport properties

hallo every one i am doing a transport properties calculation with (wien2k14.2+BoltzTraP 1.2.5) code but when i execute: x_trans BoltzTrP with or without the flags: (-up or -dn or -so) i have the following error message: x_trans BoltzTraP BoltzTraP vs 1.2.5 =

[Wien] Boltztrap query

Dear Users, I have a regular conversed scf. But to run a Boltztrap, we need case.energy at higher k-mesh. I do not know when/how one should run it for a denser mesh. I have two queries here: Que. 1. How to run scf for a denser k-mesh? As per my understanding one has to run A. run a regular

[Wien] BoltzTrap calculations at fixed temperature

Dear All, If I want to calculate the transport coeffecient at a fixed temperature(300k for example), which way is correct to fix the value of the temperature(300k) in the case.intrans file or to make the calculation over a range of a temperature as usual(50-800k) and select the results

[Wien] BoltzTraP

Dear Georg Madsen, I am using WIEN2k and BoltzTraP code to calculate the transport properties of the oxide compound. Is there any option to apply magnetic field in the BoltzTraP calculation. I want to study the effect of magnetic field on conductivity and resistivity. --

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,

[Wien] Boltztrap installtion

Dear Sir, Please suggest me steps used to install a Boltztrap package... Thank you.. -- Thanks & Regards Rajneesh Chaurasiya Junior Research Fellow IIT,Jodhpur, India Mob. No. +91-9584499697 +91-7610950803 ___ Wien mailing list

[Wien] BoltzTraP

Dear users I am trying to obtain transport properties of a magnetic material by BoltZtrap. In case.intrans need to specify the valence electron. Now in spin polarize calculation, the valence electron must split to up and dn or the total valence electron must insert. thanks.

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,

[Wien] Boltztrap for spin polarized materials

Dear All, We have been working on transport properties for some materials. We were able to run boltztrap for normal materials. However when we run scf with spin polarized calculation, Boltztrap does not work and gives an error ERROR IN OPENING FILE (look in output) We are not sure if Boltztrap

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',

[Wien] Boltztrap -so running indefinitely

Dear All, We were working on BoltzTrap. We were able to get the output file in less than 2-3 mins. However, when I run BotzTrap -so, we do not get errors but it seems to be running indefinitely. What did we observe. 1. Output trans file is created. There are values in the file 2. Even after an

[Wien] Boltztrap- working with nanowires

Wein users, I am trying to use BoltzTraP to calculate conductivity for a 001 Si nanowire. Looking in the ***.outputtrans file I see the following error: WARNING - kcomp: large error in re-interpolation of elec bands The error is outputted from line 64 of the kcomp.F90 routine in BoltzTraP. I

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

Dear Wien2k Users , I downloaded BoltzTrap Code ( version 1.2.5 ) and set up it. But how can I get the graphics for example Seebeck coefficient , figure of merit ( Z ) and the other properties ? If you are insterested with this subject , please help me , I will be grateful who answer me . Best

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

[Wien] boltztrap error

Dear Wien2k users I am having a problem in running boltztrap. i have installed the code and the test runs are also running without any problem. when i tried to run boltztrap i got the following error At line 132 of file m_bandstructure.F90 (unit = 48, file = 'Rumn.engre') Fortran runtime error:

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

[Wien] BoltzTraP : Problem

Dear Wien2k users I am PhD student I work on wien2k and BoltzTraP codes My problem is how to extract the value of the seebeck coefficient versus the Temperature My input is : WIEN0 0 0 0.00.814 0.0005 0.1 712CALC3BOLTZ0.151000. 50.-1HISTO In the file case.trace, i obtain different value of

[Wien] BoltzTraP : Problem

Dear Wien2k users I am PhD student I work on wien2k and BoltzTraP codes My problem is how to extract the value of the seebeck coefficient versus the Temperature My input is : WIEN0 0 0 0.00.814 0.0005 0.1 712CALC3BOLTZ0.151000. 50.-1HISTO In the file case.trace, i obtain different value of

[Wien] BoltzTraP : Problem

at zeus.theochem.tuwien.ac.atmailto:wien at zeus.theochem.tuwien.ac.at Subject: [Wien] BoltzTraP : Problem Dear Wien2k users I am PhD student I work on wien2k and BoltzTraP codes My problem is how to extract the value of the seebeck coefficient versus the Temperature My input is : WIEN 0 0

[Wien] BoltzTraP - case.intrans

Dear users of Wien2k, I have a question about one of the input files of BoltzTraP code , namely case.intrans. According to user guide of this program, there are to two schemes to obtain DOS: HISTO/TETRA (histogram/thetrahedron sampling). I want to do my calculations with TETRA scheme. But

[Wien] BoltzTraP

Thank you for your reply. You were right, now problem is solved. Best regards, Margo - Original Message - From: Gregory Pomrehn To: WIEN2k users Sent: Wednesday, July 20, 2011 3:53 AM Subject: Re: [Wien] BoltzTraP In case.intrans, do you have specified NOCALC instead

[Wien] BoltzTraP

In case.intrans, do you have specified NOCALC instead of CALC? I think if NOCALC is specified, it looks to case.engre for the expansion coefficients. Greg 2011/7/19 Malgorzata Bukala bukala at ifpan.edu.pl ** Dear users of Wien2k, I was going to use BoltzTraP code to study the transport

[Wien] BoltzTrap

: A Mailing list for WIEN2k users Betreff: Re: [Wien] BoltzTrap Der users of wien2k, can BoltzTranp code be downloaded by registered users. 2011/5/15 Mojtaba Zareii smojtaba.zareii at gmail.commailto: smojtaba.zareii at gmail.com Hi dear WIEN2K users I was going to use WIEN2K?s results to study

[Wien] BoltzTrap

: A Mailing list for WIEN2k users Betreff: Re: [Wien] BoltzTrap Sorry, the URL is wrong. It showed error. R.K.Thapa On Mon, May 16, 2011 at 12:07 PM, Gerhard Fecher fecher at uni-mainz.demailto:fecher at uni-mainz.de wrote: Boltztrap is not a part of Wien2k and it seems that the Link

[Wien] BoltzTrap

Der users of wien2k, can BoltzTranp code be downloaded by registered users. 2011/5/15 Mojtaba Zareii smojtaba.zareii at gmail.com Hi dear WIEN2K users I was going to use WIEN2K?s results to study the transport properties of Al by BotzTrap code . So I needed three files, i.e. ?case.struct? ,

[Wien] BoltzTrap

-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Ramkumar Thapa [r.k.thapa at gmail.com] Gesendet: Montag, 16. Mai 2011 06:03 Bis: A Mailing list for WIEN2k users Betreff: Re: [Wien] BoltzTrap Der users of wien2k, can BoltzTranp code be downloaded by registered users. 2011/5/15

[Wien] BoltzTrap

Auftrag vonquot;Ramkumar Thapa [r.k.thapa at gmail.com] Gesendet: Montag, 16. Mai 2011 06:03 Bis: A Mailing list for WIEN2k users Betreff: Re: [Wien] BoltzTrap Der users of wien2k, can BoltzTranp code be downloaded by registered users. 2011/5/15 Mojtaba Zareiismojtaba.zareii

[Wien] BoltzTrap

Of course you need to run first a regular scf calculation. case.energy (on a fine k-mesh; x kgen) is then generated byx lapw1 Am 15.05.2011 16:32, schrieb Mojtaba Zareii: Hi dear WIEN2K users I was going to use WIEN2K?s results to study the transport properties of Al by BotzTrap code .