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
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
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
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
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
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
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
Dear user wien2k ,I want to calculated BoltzTrap transport properties in code
wien2k ,tell me how To download and install of BoltzTrap
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http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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
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
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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]
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]
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
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
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 =
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
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
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.
--
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,
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
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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.
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,
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
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
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
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.
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',
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
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
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
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
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:
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
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
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
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
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
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
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
: 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
: 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
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? ,
-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
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
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 .
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