Re: [Wien] BoltzTrap-electronic thermal conductivity

[Gavin Abo]

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 lattice thermal conductivity (kl). almaBTE 
is a code for VASP [1] and phono3py is a code for Quantum Espresso (QE) 
[2]. Unfortunately, I have yet to find one that supports WIEN2k.


If you're referring to the unsupported user contributed 
add_boltz2_to_w2web that hasn't been maintained to work with the latest 
bug fixed [3] WIEN2k version, then that add_boltz2_to_w2web package did 
output an incorrect ZT value assuming kl =0 in its calculation.


For example, the LaFe3CoSb12 experimental zT value at 300 K is 0.14 in 
Table I of the paper titled "Seebeck Coefficient and the Thermoelectric 
Figure of Merit in Semiconductors and Conducting Polymers" by B. F. 
Howell et al at [4].


If kl is ignored, ZT is computed as 0.54 which is far from the 
experimental value of 0.14.


ZT ≈ σS^2T/ke = {6.3860e+04 1/(ohm*m)}*{1.0090e-04 V/K}^2*{300 K}/{0.36 
W/(K*m)} = 0.54


On the other hand, when kl is included, the computed value of 0.12 is 
close to the experimental value of 0.14.


ZT ≈ σS^2T/(ke + kl) = {6.3860e+04 1/(ohm*m)}*{1.0090e-04 V/K}^2*{300 
K}/{0.36 W/(K*m) + 1.26 W/(K*m) } = 0.12


[1] https://almabte.bitbucket.io/
[2] https://phonopy.github.io/phono3py/
[3] http://www.wien2k.at/reg_user/updates/
[4] Accession Number ADA327846 at: https://ntrl.ntis.gov/NTRL/

Kind Regards,

Gavin
WIEN2k user

On 2/15/2024 2:14 AM, Bara abujafar via Wien wrote:
I would like to inquire about the BoltzTraP code implemented in the 
WIEN2k package. I am uncertain whether it neglects lattice thermal 
conductivity, as there are conflicting claims suggesting that 
BoltzTrap may only focus on electronic thermal conductivity. Your 
feedback on this matter would be greatly appreciated.

With best regards
Mohammed Abu-Jafar___
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[Wien] BoltzTrap-electronic thermal conductivity

[Bara abujafar via Wien]

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 greatly 
appreciated. With best regardsMohammed Abu-Jafar
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Re: [Wien] BoltzTrap

[Peter Blaha]

BoltzTrap cannot be integrated into w2web. It must be run on the command 
line AFTER you have finished a wien2k-scf calculation.

Please checkout the tutorials on how to run it.

Regards

Am 27.09.2020 um 06:29 schrieb Shahid Mahmood Chaudhry:

Dear Sir


BoltzTrap2 is installed but how to import it in Wien2k with some 
commands The actual problem is this, not installation using "pip3 
install BoltzTraP2" command or another one. Please tell to Wien2k users 
how to import it after installation and must be seen in the Tasks 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], 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 BoltzTraP2

That is also shown on the BoltzTraP website at [2].

[1] https://ubuntu.com/download/desktop
[2]
https://www.imc.tuwien.ac.at/forschungsbereich_theoretische_chemie/forschungsgruppen/prof_dr_gkh_madsen_theoretical_materials_chemistry/boltztrap2/ 





On 9/25/2020 8:23 AM, Karima Karim wrote:

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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Disclaimer:
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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW: 
http://www.imc.tuwien.ac.at/tc_blaha- 


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Re: [Wien] BoltzTrap

[Shahid Mahmood Chaudhry]

Dear Sir


BoltzTrap2 is installed but how to import it in Wien2k with some commands 
The actual problem is this, not installation using "pip3 install BoltzTraP2" 
command or another one. Please tell to Wien2k users how to import it after 
installation and must be seen in the Tasks 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], 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 BoltzTraP2

That is also shown on the BoltzTraP website at [2].

[1] https://ubuntu.com/download/desktop
[2]
https://www.imc.tuwien.ac.at/forschungsbereich_theoretische_chemie/forschungsgruppen/prof_dr_gkh_madsen_theoretical_materials_chemistry/boltztrap2/



On 9/25/2020 8:23 AM, Karima Karim wrote:
> 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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Disclaimer:
This communication is intended for the above named person and is confidential 
and / or legally privileged. Any opinion(s) expressed in this communication are 
not necessarily those of KSU (King Saud University). If it has come to you in 
error you must take no action based upon it, nor must you print it, copy it, 
forward it, or show it to anyone. Please delete and destroy the e-mail and any 
attachments and inform the sender immediately. Thank you.
KSU is not responsible for the political, religious, racial or partisan opinion 
in any correspondence conducted by its domain users. Therefore, any such 
opinion expressed, whether explicitly or implicitly, in any said correspondence 
is not to be interpreted as that of KSU.
KSU may monitor all incoming and outgoing e-mails in line with KSU business 
practice. Although KSU has taken steps to ensure that e-mails and attachments 
are free from any virus, we advise that, in keeping with best business 
practice, the recipient must ensure they are actually virus free.
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Re: [Wien] BoltzTrap

[Gavin Abo]

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 BoltzTraP2

That is also shown on the BoltzTraP website at [2].

[1] https://ubuntu.com/download/desktop
[2] 
https://www.imc.tuwien.ac.at/forschungsbereich_theoretische_chemie/forschungsgruppen/prof_dr_gkh_madsen_theoretical_materials_chemistry/boltztrap2/ 




On 9/25/2020 8:23 AM, Karima Karim wrote:

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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Re: [Wien] BoltzTrap

[Peter Blaha]

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
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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW: 
http://www.imc.tuwien.ac.at/tc_blaha- 


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Re: [Wien] BoltzTrap

[Laurence Marks]

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 calculated BoltzTrap transport properties  in
> code wien2k ,tell me  how  To download and install of BoltzTrap
> ___
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[Wien] BoltzTrap

[Karima Karim]

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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Re: [Wien] boltztrap patches

[Gavin Abo]

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 support.  This is based on what I have seen in the 
dedicated BoltzTraP mailing list where I have seen answers mainly to 
BoltzTraP2 questions [2].


It is recommended to use BoltzTraP2 [3] as I have seen active answering 
of questions for it in the Google group mailing list [2].  It does, 
however, require Python version 3.5 or higher. Thus, a recent Linux 
distribution (such as Ubuntu 18.04.2 LTS) is needed to easily install 
Python3 with the package manager (e.g. apt).  An alternative to Python 
from the package manager is to use Anaconda [4,5].


There is an BoltzTraP2 w2web interface (unsupported by the WIEN2k 
developers) that could be installed that another user made [6]. This 
should be working for WIEN2k 18.2.  It might also be working for WIEN2k 
19.1, but I haven't tired it out myself yet.


[1] http://susi.theochem.tuwien.ac.at/reg_user/updates/
[2] https://groups.google.com/forum/#!forum/boltztrap
[3] 
https://www.imc.tuwien.ac.at/forschungsbereich_theoretische_chemie/forschungsgruppen/prof_dr_gkh_madsen_theoretical_materials_chemistry/boltztrap2/
[4] 
https://www.digitalocean.com/community/tutorials/how-to-install-the-anaconda-python-distribution-on-ubuntu-18-04

[5] https://en.wikipedia.org/wiki/Anaconda_(Python_distribution)
[6] 
http://wien2k-algerien1970.blogspot.com/2019/01/how-to-install-boltztrap2-package-and.html


On 7/1/2019 1:18 PM, usuf zai wrote:

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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[Wien] boltztrap patches

[usuf zai]

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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Re: [Wien] BoltzTraP transport properties

[Lagoun brahim]

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] gather_energy.patch: http://www.mail-archive.com/
> wien@zeus.theochem.tuwien.ac.at/msg13418.html
>
> [2] http://www.mail-archive.com/wien%40zeus.theochem.tuwien.
> ac.at/msg04755.html
>
> [3] http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.
> at/msg10740.html
> On 7/20/2017 7:44 PM, Lagoun brahim wrote:
>
> 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 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 =
>>>  LiFePO42
>>>
>>>   
>>> forrtl: severe (24): end-of-file during read, unit 48, file
>>> /home/LiFePO42/LiFePO42.engre
>>> Image  PCRoutineLine
>>> Source
>>> BoltzTraP  0058BFBA  Unknown   Unknown
>>> Unknown
>>> BoltzTraP  0058AB35  Unknown   Unknown
>>> Unknown
>>> BoltzTraP  004BAC26  Unknown   Unknown
>>> Unknown
>>> BoltzTraP  004776E6  Unknown   Unknown
>>> Unknown
>>> BoltzTraP  00476E59  Unknown   Unknown
>>> Unknown
>>> BoltzTraP  00497EA4  Unknown   Unknown
>>> Unknown
>>> BoltzTraP  004084C3  bandstructure_mp_ 133
>>> m_bandstructure.F90
>>> BoltzTraP  004126DA  MAIN__266
>>> BoltzTraP.F90
>>> BoltzTraP  00404A5C  Unknown   Unknown
>>> Unknown
>>> libc.so.6  2AC5C7439B05  Unknown   Unknown
>>> Unknown
>>> BoltzTraP  00404959  Unknown   Unknown
>>> Unknown
>>> 0.019u 0.006s 0:00.02 50.0% 0+0k 0+8io 0pf+0w
>>>
>>>
>>> i use ifort compiler + mkl libraries (the same think when i compile the
>>> code with gfortran compiler with blas and lapack)
>>> any suggestion
>>> the tests work very well
>>> thank you in advance
>>>
>>
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Re: [Wien] BoltzTraP transport properties

[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] gather_energy.patch: 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13418.html


[2] 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg04755.html


[3] 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10740.html


On 7/20/2017 7:44 PM, Lagoun brahim wrote:

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 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 =
 LiFePO42
  
forrtl: severe (24): end-of-file during read, unit 48, file
/home/LiFePO42/LiFePO42.engre
Image  PC RoutineLine Source
BoltzTraP  0058BFBA Unknown  
Unknown  Unknown
BoltzTraP  0058AB35 Unknown  
Unknown  Unknown
BoltzTraP  004BAC26 Unknown  
Unknown  Unknown
BoltzTraP  004776E6 Unknown  
Unknown  Unknown
BoltzTraP  00476E59 Unknown  
Unknown  Unknown
BoltzTraP  00497EA4 Unknown  
Unknown  Unknown
BoltzTraP  004084C3 bandstructure_mp_
133 m_bandstructure.F90
BoltzTraP  004126DA MAIN__   
266 BoltzTraP.F90
BoltzTraP  00404A5C Unknown  
Unknown  Unknown
libc.so.6  2AC5C7439B05 Unknown  
Unknown  Unknown
BoltzTraP  00404959 Unknown  
Unknown  Unknown

0.019u 0.006s 0:00.02 50.0% 0+0k 0+8io 0pf+0w


i use ifort compiler + mkl libraries (the same think when i
compile the code with gfortran compiler with blas and lapack)
any suggestion
the tests work very well
thank you in advance

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Re: [Wien] BoltzTraP transport properties

[Lagoun brahim]

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 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 =
>>  LiFePO42
>>
>>   
>> forrtl: severe (24): end-of-file during read, unit 48, file
>> /home/LiFePO42/LiFePO42.engre
>> Image  PCRoutineLine
>> Source
>> BoltzTraP  0058BFBA  Unknown   Unknown
>> Unknown
>> BoltzTraP  0058AB35  Unknown   Unknown
>> Unknown
>> BoltzTraP  004BAC26  Unknown   Unknown
>> Unknown
>> BoltzTraP  004776E6  Unknown   Unknown
>> Unknown
>> BoltzTraP  00476E59  Unknown   Unknown
>> Unknown
>> BoltzTraP  00497EA4  Unknown   Unknown
>> Unknown
>> BoltzTraP  004084C3  bandstructure_mp_ 133
>> m_bandstructure.F90
>> BoltzTraP  004126DA  MAIN__266
>> BoltzTraP.F90
>> BoltzTraP  00404A5C  Unknown   Unknown
>> Unknown
>> libc.so.6  2AC5C7439B05  Unknown   Unknown
>> Unknown
>> BoltzTraP  00404959  Unknown   Unknown
>> Unknown
>> 0.019u 0.006s 0:00.02 50.0% 0+0k 0+8io 0pf+0w
>>
>>
>> i use ifort compiler + mkl libraries (the same think when i compile the
>> code with gfortran compiler with blas and lapack)
>> any suggestion
>> the tests work very well
>> thank you in advance
>>
>> ___
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>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wi
>> e...@zeus.theochem.tuwien.ac.at/index.html
>>
>>
>
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Re: [Wien] BoltzTraP transport properties

[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 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 =
>  LiFePO42
>
>   
> forrtl: severe (24): end-of-file during read, unit 48, file
> /home/LiFePO42/LiFePO42.engre
> Image  PCRoutineLine
> Source
> BoltzTraP  0058BFBA  Unknown   Unknown  Unknown
> BoltzTraP  0058AB35  Unknown   Unknown  Unknown
> BoltzTraP  004BAC26  Unknown   Unknown  Unknown
> BoltzTraP  004776E6  Unknown   Unknown  Unknown
> BoltzTraP  00476E59  Unknown   Unknown  Unknown
> BoltzTraP  00497EA4  Unknown   Unknown  Unknown
> BoltzTraP  004084C3  bandstructure_mp_ 133
> m_bandstructure.F90
> BoltzTraP  004126DA  MAIN__266
> BoltzTraP.F90
> BoltzTraP  00404A5C  Unknown   Unknown  Unknown
> libc.so.6  2AC5C7439B05  Unknown   Unknown  Unknown
> BoltzTraP  00404959  Unknown   Unknown  Unknown
> 0.019u 0.006s 0:00.02 50.0% 0+0k 0+8io 0pf+0w
>
>
> i use ifort compiler + mkl libraries (the same think when i compile the
> code with gfortran compiler with blas and lapack)
> any suggestion
> the tests work very well
> thank you in advance
>
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[Wien] BoltzTraP transport properties

[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 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 =
 LiFePO42

  
forrtl: severe (24): end-of-file during read, unit 48, file
/home/LiFePO42/LiFePO42.engre
Image  PCRoutineLine
Source
BoltzTraP  0058BFBA  Unknown   Unknown  Unknown
BoltzTraP  0058AB35  Unknown   Unknown  Unknown
BoltzTraP  004BAC26  Unknown   Unknown  Unknown
BoltzTraP  004776E6  Unknown   Unknown  Unknown
BoltzTraP  00476E59  Unknown   Unknown  Unknown
BoltzTraP  00497EA4  Unknown   Unknown  Unknown
BoltzTraP  004084C3  bandstructure_mp_ 133
m_bandstructure.F90
BoltzTraP  004126DA  MAIN__266
BoltzTraP.F90
BoltzTraP  00404A5C  Unknown   Unknown  Unknown
libc.so.6  2AC5C7439B05  Unknown   Unknown  Unknown
BoltzTraP  00404959  Unknown   Unknown  Unknown
0.019u 0.006s 0:00.02 50.0% 0+0k 0+8io 0pf+0w


i use ifort compiler + mkl libraries (the same think when i compile the
code with gfortran compiler with blas and lapack)
any suggestion
the tests work very well
thank you in advance
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[Wien] Boltztrap query

[Dr. K. C. Bhamu]

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 scf
B. does save_lapw -d case affect out further calculation or not?)
C. x kgen
15000
D. x lapw1 -up -orb (for DFT+U)

and take case.energy and case.scf from here?

Que.2

If I run "x lapw1 -up -orb" then :FER gets change in case.scf file.

Should I choose this :FER of from the previous conversed scf? Because for
bandstructure calculation we select :FER from a regular conversed scf.
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[Wien] BoltzTrap calculations at fixed temperature

[Hannan.Sadek]

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 corresponding to 300K from the 
case.trace file. 
Also, What is the difference between the two methods?
Regards
Hannan

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[Wien] BoltzTraP

[Subhasis Samanta]

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.

-- 
best wishes

Subhasis



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Re: [Wien] Boltztrap installtion

[Gavin Abo]

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, India
Mob. No. +91-9584499697
  +91-7610950803

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[Wien] Boltztrap installtion

[Rajneesh Chaurasiya]

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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[Wien] BoltzTraP

[emami seyyed amir abbas]

 
 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. 

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Re: [Wien] Boltztrap for spin polarized materials

[Murugan Sundareswari]

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, 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 -up and -dn flags to run a
 spin polarized calculation.  However, the spin polarized calculation needs
 to be a non-parallel calculation.

 The gather_energy.pl in path-to-BoltzTraP/util only works for parallel
 non-spin polarized calculations, but you could try to modify it so that it
 might work for parallel spin polarized and parallel spin orbit
 calculations.  I have such a modified file, but it is a bit untested.  If
 you want the modified file, let me know.


 On 3/8/2015 7:06 AM, Murugan Sundareswari wrote:

 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 can be run for spin polarized materials.
 we tried both normal and -so where in we get same error in both cases...

 Could some one highlight if we need to link any file or is it not
 possible to use Boltztrap code for spin poplarized materials?

 Regards

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[Wien] Boltztrap for spin polarized materials

[Murugan Sundareswari]

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 can be run for spin polarized materials. we
tried both normal and -so where in we get same error in both cases...

Could some one highlight if we need to link any file or is it not possible
to use Boltztrap code for spin poplarized materials?

Regards
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Re: [Wien] Boltztrap for spin polarized materials

[Gavin Abo]

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 -up and -dn flags to run 
a spin polarized calculation.  However, the spin polarized calculation 
needs to be a non-parallel calculation.


The gather_energy.pl in path-to-BoltzTraP/util only works for parallel 
non-spin polarized calculations, but you could try to modify it so that 
it might work for parallel spin polarized and parallel spin orbit 
calculations.  I have such a modified file, but it is a bit untested.  
If you want the modified file, let me know.


On 3/8/2015 7:06 AM, Murugan Sundareswari wrote:

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 can be run for spin polarized 
materials. we tried both normal and -so where in we get same error in 
both cases...


Could some one highlight if we need to link any file or is it not 
possible to use Boltztrap code for spin poplarized materials?


Regards

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Re: [Wien] BoltzTraP

[Gavin Abo]

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 commands:


cd boltztrap-1.2.5/src/
gedit Makefile

Changing the contents in the Makefile so that it uses the same compiler 
settings that you use in siteconfig for WIEN2k usually works.


For ifort, I usually make the following changes in the Makefile:

1. Comment line 4, by changing FC = gfortran to #FC = gfortran

2. Comment line 7, by changing FOPT  = -g -march=native -funroll-loops 
-O3 -ffast-math -fgcse-lm -fgcse-sm -ffast-math -ftree-vectorize 
-fexternal-blas to #FOPT  = -g -march=native -funroll-loops -O3 
-ffast-math -fgcse-lm -fgcse-sm -ffast-math -ftree-vectorize 
-fexternal-blas


3. Comment line 10, by changing LIBS = -llapack -lblas to #LIBS = 
-llapack -lblas


4. Uncomment line 13, by changing #FC = ifort to FC = ifort

5. Uncomment line 14, by changing #FOPT = -FR -mp1 -w -prec_div -pc80 
-pad -ip -DINTEL_VML to FOPT = -FR -mp1 -w -prec_div -pc80 -pad -ip 
-DINTEL_VML


6. Change line 22 from #LIBS = -lmkl_lapack -lmkl_intel_lp64 
-lmkl_sequential -lmkl_core -lguide to LIBS = -lmkl_lapack95_lp64 
-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread


Note: The above settings are for ifort on 64 bit Linux.  If necessary, 
further adjust the settings for your system.


4) Compile BoltzTraP in the terminal:

make

5) Check if the installation is successful by running the CoSb3 example.

Continue in the terminal with the three commands:

cd ..
cd tests/CoSb3/
~/boltztrap-1.2.5/src/x_trans BoltzTraP

If the run completes successfully, it should output something similar to:

  BoltzTraP vs 1.2.5 =
 CoSb3
  
   1.09124078584052   7.469009471850292E-002 5.000E-004 
npoints

2034
Doping level number 1 n =  0.100E+21 carriers/cm3
  Doping corresponds to   3.691981999400772E-002  excess holes per unit 
cell

Doping level number 2 n = -0.100E+21 carriers/cm3
  Doping corresponds to  -3.691981999400772E-002  excess electrons per 
unit cell

85.0u 1.4s 1:27.33 99.0% 0+0k 12392+31208io 40pf+0w

On 2/13/2015 9:18 AM, Brahim ABRAIME wrote:

Dear Developpers and Users,

I would like to use BoltzTraP package within Wien2K but I do not know 
how to install it



Could You help me please
Thank You ALL

--
*Cordialement

**
*
B.ABRAIME
*Doctorant chercheur à MAScIR (Moroccan Foundation for Advanced 
Science, Innovation and Research *

*)*
**
*Doctorant chercheur ** au laboratoire de magnétisme et physique des 
hautes énergies

*
*LMPHE
*
*Faculté des sciences Rabat
*
*Université Mohamed V
*
*E-mails: b.abra...@gmail.com mailto:b.abra...@gmail.com
*
***b.abra...@mascir.com mailto:b.abra...@mascir.com
*

*GSM: (+212) 6 72 48 67 77
***(+212) 6 90 96 87 71

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Re: [Wien] Boltztrap -so running indefinitely

[Murugan Sundareswari]

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.

Regards

On Sat, Feb 7, 2015 at 9:28 PM, Gavin Abo gs...@crimson.ua.edu wrote:

  Dear Sundareswari,

 Ok, I see now at the bottom of the screenshot you sent me that you are
 using the correct command.

 When I run the Bi2Te3 test on my system, I have the following:

 username@computername:~/boltztrap-1.2.5/tests$ mkdir Bi2Te3-1
 username@computername:~/boltztrap-1.2.5/tests$ cd Bi2Te3-1
 username@computername:~/boltztrap-1.2.5/tests/Bi2Te3-1$ cp
 ~/boltztrap-1.2.5/tests/Bi2Te3/Bi2Te3.struct Bi2Te3-1.struct
 username@computername:~/boltztrap-1.2.5/tests/Bi2Te3-1$ cp
 ~/boltztrap-1.2.5/tests/Bi2Te3/Bi2Te3.intrans Bi2Te3-1.intrans
 username@computername:~/boltztrap-1.2.5/tests/Bi2Te3-1$ cp
 ~/boltztrap-1.2.5/tests/Bi2Te3/Bi2Te3.energyso Bi2Te3-1.energyso
 username@computername:~/boltztrap-1.2.5/tests/Bi2Te3-1$
 ~/boltztrap-1.2.5/src/x_trans BoltzTraP -so
   BoltzTraP vs 1.2.5 =
  Bi2Te3-1

   
   0.840506632006610  -0.121577986583840   5.000E-004
 npoints
 1925
 864.6u 1.4s *14:28.44* 99.7% 0+0k 208+39008io 1pf+0w

 On my system, the Bi2Te3 test completes in about *14 min and 28 sec*.

 In your screenshot, I see that you have:

   BoltzTraP vs 1.2.5 =

 However, I don't see it printing in the terminal:

  Bi2Te3

   

 or in my run above, I have instead:

  Bi2Te3-1

   

 These lines are produced by the BoltzTraP executable file.  So it seems
 that your BoltzTraP executable might not be good (i.e., it may have a
 runtime problem even though it compiled without errors).  I have compiled
 BoltzTraP with the same ifort compiler settings that I used for WIEN2k.  In
 your screenshot, it looks like you might have used gfortran instead of
 ifort to compile BoltzTraP.  So you probably have to adjust compiler
 settings or try a different compiler to get it to work.

 Kind Regards,

 Gavin


 On 2/6/2015 11:27 PM, Murugan Sundareswari wrote:

 Dear Gavin

 Sorry that while copy pasting the command I missed p -so, which I manually
 typed, hence it shows in lower case. I sent you a screen shot of the
 boltztrap working but not coming to an end.

 The trace file does get filled with data upto 9874 line after which it is
 getting stuck...

 Please advise.
 Regards
  On Feb 7, 2015 10:56 AM, Gavin Abo gs...@crimson.ua.edu wrote:

  I think the problem is because you have the error:

 command BoltzTrap does not exist

 It looks like it might because you have a lower case 'p' instead of a
 capital 'P' in BoltzTraP when executing x_trans.

 On 2/6/2015 10:02 PM, Murugan Sundareswari wrote:

  Dear Mr Gavin


  I am attaching the screenshot of my running BoltzTraP. case.trace file
 has 9874 lines of data

  Regards

 On Sat, Feb 7, 2015 at 10:17 AM, Murugan Sundareswari 
 sundare65w...@gmail.com wrote:

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',  'unknown','formatted',0
 20,'Bi2Te3.struct', 'old','formatted',0
 10,'Bi2Te3.energyso', 'old','formatted',0
 -1,'Bi2Te3', 'old','formatted',0

  Bi2Te3.outputtrans just has one line:
  Bi2Te3
 

  Nothing more

  Please advice.


 On Sat, Feb 7, 2015 at 12:24 AM, Gavin Abo gs...@crimson.ua.edu wrote:

 Probably, there is not enough information given to help.  If you
 provide the contents of the case.outputtrans, then maybe someone can help
 as it might give us clues like tell us what inputs are being used and in
 which step in the calculation that it might be stuck.


 On 2/6/2015 10:18 AM, Murugan Sundareswari wrote:

 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 hour or two BoltzTrap -so does not end its execution
 3. We either stop execution or close the terminal.

 Could some one help me understand the issue?
 Am I missing something?

 Regards
 Sundareswari

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Re: [Wien] Boltztrap -so running indefinitely

[Murugan Sundareswari]

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',  'unknown','formatted',0
20,'Bi2Te3.struct', 'old','formatted',0
10,'Bi2Te3.energyso', 'old','formatted',0
-1,'Bi2Te3', 'old','formatted',0

Bi2Te3.outputtrans just has one line:
 Bi2Te3


Nothing more

Please advice.


On Sat, Feb 7, 2015 at 12:24 AM, Gavin Abo gs...@crimson.ua.edu wrote:

 Probably, there is not enough information given to help.  If you provide
 the contents of the case.outputtrans, then maybe someone can help as it
 might give us clues like tell us what inputs are being used and in which
 step in the calculation that it might be stuck.


 On 2/6/2015 10:18 AM, Murugan Sundareswari wrote:

 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 hour or two BoltzTrap -so does not end its execution
 3. We either stop execution or close the terminal.

 Could some one help me understand the issue?
 Am I missing something?

 Regards
 Sundareswari

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[Wien] Boltztrap -so running indefinitely

[Murugan Sundareswari]

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 hour or two BoltzTrap -so does not end its execution
3. We either stop execution or close the terminal.

Could some one help me understand the issue?
Am I missing something?

Regards
Sundareswari
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[Wien] Boltztrap- working with nanowires

[Christopher W. Twombly]

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 think this indicates that the Fourier interpolation of the bands has
failed, since BoltzTraP cannot find the Fermi level after this happens. I
think I may have something wrong with my ***.struct file used by BoltzTraP
based on the k mesh I am using. The ***.struct file is short:

BoltzTraP geometry file
0.60E+020.00E+000.00E+00
0.00E+000.60E+020.00E+00
0.00E+000.00E+000.1026121700E+02
  4
100  010  001   ! symmetry rotation
matrix isym = 1
   -100  0   -10  001   ! symmetry rotation
matrix isym = 2
010  100  001   ! symmetry rotation
matrix isym = 3
0   -10 -100  001   ! symmetry rotation
matrix isym = 4

The nanowire is periodic along the z direction. I have tried several
different k grid combinations that all produce the same error. The only
test k grid that worked with this structure has completely flat energy
bands. I have been able to calculate quantities accurately for bulk Si,
diamond, and graphite. Any suggestions?
Thanks,
Chris
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[Wien] BoltzTraP Code ( version 1.2.5 ) getting graphics for thermoelectric properties

[ayhan aykara]

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 wishes



Ayhan Aykara

Master Student

ayhanayk...@gmail.com
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Re: [Wien] BoltzTraP Code ( version 1.2.5 ) getting graphics for thermoelectric properties

[Gavin Abo]

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 gnuplot:

http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10961.html

On 10/14/2014 5:46 AM, ayhan aykara wrote:

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 wishes



Ayhan Aykara

Master Student

ayhanayk...@gmail.com mailto:ayhanayk...@gmail.com


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[Wien] boltztrap error

[idris.09 idris]

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: End of file
0.0u 0.0s 0:00.03 133.3% 0+0k 0+456io 0pf+0w

'Rumn' is my system.

Further i am not able to find the 'case.engre' file in my previous band
structure calculations.

Please help me to find the solution.

With Regards

Idris
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Re: [Wien] boltztrap error

[Gavin Abo]

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 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: End of file
0.0u 0.0s 0:00.03 133.3% 0+0k 0+456io 0pf+0w

'Rumn' is my system.

Further i am not able to find the 'case.engre' file in my previous 
band structure calculations.


Please help me to find the solution.

With Regards

Idris

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[Wien] BoltzTraP : Problem

[Ali ALLAM]

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 fermi energy at different 
Temperatures and at different carrier concentrations
Thus, which seebeck coefficient i choose ? (the carrier concentartion varies at 
the same time with the fermi enegy and the temperature)
With my best regards
Ali ALLAMAix Marseille universityPhD - Physics of materialsMarseille 13013 - 
FRANCE   
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[Wien] BoltzTraP : Problem

[Ali ALLAM]

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 fermi energy at different 
Temperatures and at different carrier concentrations
Thus, which seebeck coefficient i choose ? (the carrier concentartion varies at 
the same time with the fermi enegy and the temperature)
With my best regards
Ali ALLAMAix Marseille universityPhD - Physics of materialsMarseille 13013 - 
FRANCE  
 
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[Wien] BoltzTraP : Problem

[Parker, David S.]

Ali, the thing to remember is that in a physical experiment the doping level is 
independent of temperature.  In semiconductors
The chemical potential is a function of temperature, and what you need to do is 
interpolate the data (in case.trace) at a fixed doping level, not at fixed 
chemical potential.  Good luck ? David Parker

From: Ali ALLAM ali.allam2 at hotmail.commailto:ali.all...@hotmail.com
Reply-To: A users wien at zeus.theochem.tuwien.ac.atmailto:wien at 
zeus.theochem.tuwien.ac.at
List-Post: wien@zeus.theochem.tuwien.ac.at
Date: Monday, October 29, 2012 9:29 AM
To: A users wien 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 0 0.0
0.814 0.0005 0.1 712
CALC
3
BOLTZ
0.15
1000. 50.
-1
HISTO

In the file case.trace, i obtain different value of fermi energy at different 
Temperatures and at different carrier concentrations

Thus, which seebeck coefficient i choose ? (the carrier concentartion varies at 
the same time with the fermi enegy and the temperature)

With my best regards

Ali ALLAM
Aix Marseille university
PhD - Physics of materials
Marseille 13013 - FRANCE

[Wien] BoltzTraP - case.intrans

[Malgorzata Bukala]

 
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 when I am trying to run BoltzTraP code 
(with TERTA), after some time of working I receive an error message: SIGSEGV, 
segmentation fault occurred.
What is the reason of this?

Margo


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[Wien] BoltzTraP

[Malgorzata Bukala]

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 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 properties. User 
guide of this program says that to run the program I must have three files, 
i.e. case.intrans, case.energy and case.struct. But when I try to run BoltzTraP 
code I receive an error message connected with the file case.engre. What is 
this file? It is necessary to run the BoltzTraP? 
Margo

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  __ Informacja programu ESET NOD32 Antivirus, wersja bazy sygnatur 
wirusow 6306 (20110719) __

  Wiadomosc zostala sprawdzona przez program ESET NOD32 Antivirus.

  http://www.eset.pl lub http://www.eset.com 

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[Wien] BoltzTraP

[Gregory Pomrehn]

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 properties. User
 guide of this program says that to run the program I must have three files,
 i.e. case.intrans, case.energy and case.struct. But when I try to run
 BoltzTraP code I receive an error message connected with the file
 case.engre. What is this file? It is necessary to run the BoltzTraP?
 Margo

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[Wien] BoltzTrap

[Ramkumar Thapa]

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.dewrote:

 Boltztrap is not a part of Wien2k and it seems that the Link on the
 Unsupported software page does not point to Boltztrap anymore.

 You may download it alternatively from Computer Physics Communications
 Code: ADXU
 (see Computer Physics Communications 175 (2006) 67?71)
 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/ADXU_v1_0


 Ciao
 Gerhard

 
 Dr. Gerhard H. Fecher
 Institut of Inorganic and Analytical Chemistry
 Johannes Gutenberg - University
 55099 Mainz
 
 Von: wien-bounces at zeus.theochem.tuwien.ac.at [
 wien-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 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 the transport properties of Al
 by BotzTrap code . So I needed  three files, i.e. ?case.struct? ,
 ?case.intrans? and ?case.energy? as input files for this program.
 I could create ?case.struct? , ?case.intrans? files properly as explained
 by BoltzTrap UserGuide (Readme file), but I don?t know how to create
 ?case.energy? file.
 Could you please help me with this question?
 Dr.K.Parker


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[Wien] BoltzTrap

[Gerhard Fecher]

The link was from the original paper, seems CPC changed the server
go to http://cpc.cs.qub.ac.uk/
and use ADXU as Catalogue Id, this should open the summary and download page 
for BoltzTrap

Ciao
Gerhard


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz

Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at 
zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Ramkumar Thapa 
[r.k.thapa at gmail.com]
Gesendet: Mittwoch, 18. Mai 2011 03:33
Bis: 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 on the Unsupported 
software page does not point to Boltztrap anymore.

You may download it alternatively from Computer Physics Communications Code: 
ADXU
(see Computer Physics Communications 175 (2006) 67?71)
Program summary URL: http://cpc.cs.qub.ac.uk/summaries/ADXU_v1_0


Ciao
Gerhard


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz

Von: wien-bounces at zeus.theochem.tuwien.ac.atmailto:wien-bounces at 
zeus.theochem.tuwien.ac.at [wien-bounces at 
zeus.theochem.tuwien.ac.atmailto:wien-bounces at 
zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Ramkumar Thapa 
[r.k.thapa at gmail.commailto: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 Zareii smojtaba.zareii at gmail.commailto:smojtaba.zareii 
at gmail.commailto:smojtaba.zareii at gmail.commailto: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? , ?case.intrans? 
and ?case.energy? as input files for this program.
I could create ?case.struct? , ?case.intrans? files properly as explained by 
BoltzTrap UserGuide (Readme file), but I don?t know how to create ?case.energy? 
file.
Could you please help me with this question?
Dr.K.Parker


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[Wien] BoltzTrap

[Ramkumar Thapa]

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? ,
 ?case.intrans? and ?case.energy? as input files for this program.

 I could create ?case.struct? , ?case.intrans? files properly as explained by
 BoltzTrap UserGuide (Readme file), but I don?t know how to create
 ?case.energy? file.

 Could you please help me with this question?

 Dr.K.Parker


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[Wien] BoltzTrap

[Gerhard Fecher]

Boltztrap is not a part of Wien2k and it seems that the Link on the Unsupported 
software page does not point to Boltztrap anymore.

You may download it alternatively from Computer Physics Communications Code: 
ADXU
(see Computer Physics Communications 175 (2006) 67?71)
Program summary URL: http://cpc.cs.qub.ac.uk/summaries/ADXU_v1_0


Ciao
Gerhard


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz

Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-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 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 the transport properties of Al by 
BotzTrap code . So I needed  three files, i.e. ?case.struct? , ?case.intrans? 
and ?case.energy? as input files for this program.
I could create ?case.struct? , ?case.intrans? files properly as explained by 
BoltzTrap UserGuide (Readme file), but I don?t know how to create ?case.energy? 
file.
Could you please help me with this question?
Dr.K.Parker


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[Wien] BoltzTrap

[Peter Blaha]

The Botztrap link at the unsupported software page is working !
(http://www.wien2k.at/reg_user/unsupported/)

I recommend this version, because it points to an updated version
of Botztrap.

Am 16.05.2011 08:37, schrieb Gerhard Fecher:
 Boltztrap is not a part of Wien2k and it seems that the Link on the 
 Unsupported software page does not point to Boltztrap anymore.

 You may download it alternatively from Computer Physics Communications Code: 
 ADXU
 (see Computer Physics Communications 175 (2006) 67?71)
 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/ADXU_v1_0


 Ciao
 Gerhard

 
 Dr. Gerhard H. Fecher
 Institut of Inorganic and Analytical Chemistry
 Johannes Gutenberg - University
 55099 Mainz
 
 Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at 
 zeus.theochem.tuwien.ac.at]quot; im 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 at gmail.commailto: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? , 
 ?case.intrans? and ?case.energy? as input files for this program.
 I could create ?case.struct? , ?case.intrans? files properly as explained by 
 BoltzTrap UserGuide (Readme file), but I don?t know how to create 
 ?case.energy? file.
 Could you please help me with this question?
 Dr.K.Parker


 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.atmailto:Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien


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-- 

   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/
--

[Wien] BoltzTrap

[Peter Blaha]

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 . So I needed three files, i.e.?case.struct? , 
 ?case.intrans? and ?case.energy? as
 input files for this program.

 I could create ?case.struct? , ?case.intrans? files properly as explained by 
 BoltzTrap UserGuide (Readme file), but I don?t know how to create 
 ?case.energy? file.

 Could you please help me with this question?

 Dr.K.Parker




 ___
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 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/
--