# BoltzTraP Tutorial for Quantum Espresso

Hello from -15°C Boston!

This is a tutorial that I feel needs to be made, especially as I have found not clear tutorial on this available for Quantum Espresso. I apologize for the brevity; in this tutorial I wanted to create a succinct guide on how to use BoltzTraP. Please note, I am not the developer of BoltzTraP and have no formal affiliation with the software creators.

### What is BoltzTraP?

BoltzTraP is a code that can calculate the Boltzmann transport properties of a material from such properties as the band-structure of a material. This method, as more accurate methods such as BoltzWann, are being increasingly used in research to calculate such quantities as conductivity, etc, of the material.

You can find all the great science behind this method right here: http://www.sciencedirect.com/science/article/pii/S0010465506001305. The DOI is 10.1016/j.cpc.2006.03.007 if that does not work.

I have started using it because we are looking at conductivity values of some of the materials we are studying at for solar properties. However, there is no clear documentation on how to run this with Quantum Espresso.

### Installation

This is not a guide on how to install BoltzTraP, as that documentation is actually pretty straight forward. You can find the software here: BoltzTrap Website. The main thing I will mention is that it will generate two executables: x_trans and BoltzTraP. You can leave x_trans anywhere in your path, but it appears to need BoltzTraP to be placed in /usr/local/bin. I could not tell you why this is, but it was the only way I could get it installed.

### Running with QE

Starting off, you will need to generate the following in order to successfully run BoltzTraP:

• Relaxed structure
• Dense K-Point nscf calculation

I will do this example with Silicon so that I can run it locally on my laptop. Here are the input files that I used:

relax.in:


&control
calculation='relax'
restart_mode='from_scratch'
prefix='BoltzTraP_Tutorial'
pseudo_dir = '.'
/
&system
ibrav= 2
celldm(1) =10.187
nat= 2
ntyp= 1
ecutwfc =16
/
&electrons
conv_thr = 1.0d-10
/
&ions
ion_dynamics = 'bfgs'
/
ATOMIC_SPECIES
Si 0.0 Si.pbe-n-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS {crystal}
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS AUTOMATIC
4 4 4 1 1 1



nscf.in:


&control
calculation='nscf.out'
restart_mode='from_scratch'
prefix='BoltzTraP_Tutorial'
pseudo_dir = '.'

verbosity='high'
/
&system
ibrav= 2
celldm(1) =10.187
nat= 2
ntyp= 1
ecutwfc =16
/
&electrons
conv_thr = 1.0d-10
/
&ions
ion_dynamics = 'bfgs'
/
ATOMIC_SPECIES
Si 0.0 Si.pbe-n-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS {crystal}
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS AUTOMATIC
10 10 10 1 1 1



The three main takeaway here are in the nscf file. The first thing, and this is important: you need to set the verbosity to ‘high’. I will explain why in a second. The second is the weird name of my prefix. The prefix name must be the same as the directory that you are running in (in this case ‘BoltzTraP_Tutorial’). This is not 100% true 100% of the time, but if you are new to BoltzTraP, leave it this way to prevent confusion. The third is that your output from the nscf calculation must be PreFix.nscf.out. In this example it would be BoltzTraP_Tutorial.nscf.out.

Next, you need to use the code qe2boltz.py that is located in the util folder of the BoltzTrap compilation. The version of the .py file they give works 90% of the time, but there is a slight error if your system has no symmetry (like most of my systems do). I have updated the script, and you can find it here: http://levilentz.com/BoltzTraP/qe2boltz.py.

The basics of this program are as follows:


Converts the output of Quantum Espresso 5.0 or BerkeleyGW 1.0
to the input of BoltzTraP 1.2.1. Written by Georgy Samsonidze,
An Li, Daehyun Wee, Bosch Research (October 2011).

Usage: qe2boltz.py prefix format efermi nbnd_exclude [fn_pw [fn_energy]]

* prefix = name of the system, same as in espresso input file
* format = pw | bands | inteqp (read energies from the output of
espresso/PW/pw.x, espresso/PP/bands.x or BerkeleyGW/BSE/inteqp.flavor.x)
* efermi = Fermi energy in eV (if abs(efermi) > 1e6 and format = pw | bands
efermi is read from fn_inp)
* nbnd_exclude = number of the lowest energy bands to exclude in the output
* fn_pw = name of a file containing the output of pw.x (the default is
prefix.nscf.out, must be run with verbosity = high and ibrav = 0)
* fn_energy = name of a file containing the output of bands.x or
inteqp.flavor.x (the default is bands.out or bandstructure.dat,
not used if format = pw)

Creates files BoltzTraP.def, prefix.intrans, prefix.energy, prefix.struct.
File names and parameters written to BoltzTraP.def and prefix.intrans
are hard-coded into the script.



In this case I will run it as follows:

qe2boltz.py BoltzTraP_Tutorial pw 6.7320 0

This then gives you a bunch of files that BoltzTrap needs. The main one you will need to edit, if you choose, is the *.intrans file. The main recommendation I could give you is if you need to expand the energy level around the Fermi Energy (the efcut shown below).


GENE # Format of DOS
0 0 0 0.0 # iskip (not presently used) idebug setgap shiftgap
0.494792895338 0.0005 0.4 8.0 # Fermilevel (Ry), energygrid, energy span around Fermilevel, number of electrons
CALC # CALC (calculate expansion coeff), NOCALC read from file
5 # lpfac, number of latt-points per k-point
BOLTZ # run mode (only BOLTZ is supported)
0.35 # (efcut) energy range (Ry) of chemical potential     <------This is what you need to edit
800.0 50.0 # Tmax, temperature grid
-1.0 # energyrange of bands given individual DOS output sig_xxx and dos_xxx (xxx is band number)
TETRA



You then run it in the simpliest way you could imagine:


$: x_trans BoltzTraP ================ BoltzTraP vs 1.2.5 ============= 94.6u 0.1s 1:35.14 99.6% 0+0k 1112+30040io 4pf+0w  The output is for you to browse through for your own purposes. The *.trace file has the trace of the tenser that BoltzTraP calculates. This can be plotted as I have plotted the Conductivity at various temperatures at a chemical potential equal to the fermi level: I have zipped up all the inputs and outputs of this tutorial (save the .save directory), and you can download it here: http://levilentz.com/BoltzTraP/BoltzTrap_Tutorial.zip Please feel free to contact me with any questions via email at levi lentz at gmail com 131 comments 1. Chris says: Nice tutorial, very informative. I am trying to use BoltzTraP to calculate quantities for 2D systems and have had a lot of trouble trying to make things work. Does BoltzTraP accurately calculate the DOS for 2D systems? The program does not seem to be able to calculate the chemical potential correctly for carrier concentration. The problem seems to be in the fermiintegrals.f90 subroutine, and is independent of which DOS calculation I use. 1. Hi Chris, Thanks! So BoltzTraP has been noted to have some issues with convergence. How are you converging your 2D systems? I.E. how are you making it 2D? I have a colleague working on a 2D surface of silicon and there appears to be a volumetric issue with it that we are still trying to flesh out. The biggest thing I would worry about is how dense your KPoint mesh is. Another option would be to try BoltzWann (using wannier functions to fit the band structure). Feel free to email me if you would like to take this conversation off this blog: llentz@mit.edu. Cheers, Levi 2. mahnaz says: hello i installed boltz trap in my system but when i want to run it give an error. please guide me. the error is File “/home/heidari/Desktop/boltztrap-1.2.5/util/qe2boltz.py”, line 253, in ? sys.exit(main()) File “/home/heidari/Desktop/boltztrap-1.2.5/util/qe2boltz.py”, line 94, in main avec.append([float(atext[0]) * alat, float(atext[1]) * alat, float(atext[2]) * alat]) UnboundLocalError: local variable ‘alat’ referenced before assignment 1. Hello, Sorry for the delay. Have you tried changing your ibrav setting? Cheers, Levi 3. jed says: hello, i have a question on how to calculate Seebeck (S) as a function of Temperature (T)? experimentally, the chemical potential changes when T changes. Since S is directly related with chemical potential, one should determine the exact chemical potential (C) at T, and then use this chemical potential to calculate S, that is, S(C, T) is as a function of C and T. until the correct C and T have been obtained, the calculated S should be compared with experimental values. So, my question is that how to determine Chemical potential at some specific T? Thank you in advance. 1. Hi Jed, I actually have not calculated the Seebeck Coefficient, but it seems you are more asking about the chemical potential. The way BoltzTrap works is that it calculates all the various coefficients as a function of the Fermi Level (you can think of this as the chemical potential) and the Temperature. These are both independent variables, with all the outputs being in terms of the scattering time. To answer your question, the Chemical Potential in this code is an independent variable. This allows you to see how the Seebeck will change with different temperature or chemical potential. This is useful as the chemical potential here (remember we are saying this is the Fermi Level) has little physical meaning; this allows you to say something about how the doping will change the system. Let me know if this is unclear, Levi 1. jed says: Thank you for your detailed explanation. However, the things are still not very clear for me. For a real material, the chemical potential (or Fermi level as you said) are directly related with temperature, or the doping level may change along with T. Most experimental works only show the trend of Seebeck (S) as a function of T, that is to say, there is only one controllable parameter in experiment. it should be noted that chemical potential (or fermi level or doping level) may change along with T. Experimentally, the effect of changed chemical potential are naturally take into the finial S. So, the more reasonable way to compare with experimental result is to calculate S only as a function of T or doping level but not both. Or, we should check that if the chemical potential of the material is sensitive to T. If not, your explanation may be appropriate. 1. Hi Jed, I am unsure if I am understanding your question or assertion. If we are assuming that the chemical potential is the energy at which the system is “charge neutral” (equal number of states above and below), then it is not sensitive to the temperature, and mainly sensitive to the doping level in the system. At any rate, if you are looking for the Seebeck as a function of temperature, this is calculated. You just need to hold the chemical potential (whatever it may be), constant and vary the temperature. Is this clear? Also, I am not familiar with SIESTA. Cheers, Levi 4. jed says: Another question, do you know how to use the output of SIESTA as a input of Boltztrap? Thank you in advance. 1. jed says: Do you know how to treat the spin polarized output of QE into the format of Boltztrap? 2. Raval Dhara says: hello can you guide me SIesta- Boltztrap. How to install and run ?? 5. Abhinav says: Respected Sir, I have Installed BOLTZTRAP on my system and Iam running test for Al which is already given in Boltztrap . I run it by giving a command. first I go to Al directory. then command but it is giving error abhi@abhi-HP-EliteBook-8440p:~/src/boltztrap-1.2.5/tests/Al$ /home/abhi/src/boltztrap-1.2.5/src/x_trans BoltzTraP

bash: /home/abhi/src/boltztrap-1.2.5/src/x_trans: /bin/csh: bad interpreter: No such file or directory

help me related to it.

Thanks,
Abhinav Nag,
PhD Scholar(Physics),
Central University of Himachal Pradesh,
INDIA

1. Hello Abhinav,

You are having an issue with the fact that csh is not installed in your path. Please contact your system administrator.

Cheers,

Levi

2. Neeta Bisht says:

Hello Abhinav , have you got the solution to this problem ?

3. Neeta Bisht says:

Hello Abhinav , have you got the solution to this problem ?

1. SAFIKUL ISLAM says:

NEETA BISHT I AM FACING SAME PROBLEM . IF YOU KNOW HOW TO SOLVE IT PLEASE REPLY BACK.

1. Neeta says:

you can install csh using sudo command. If it doesn’t work install tcsh using the same command.
csh works in my case. These are Linux shell types.

Regards
Neeta Bisht

4. Poonam Chauhan says:

You need to install csh to run x_trans file by sudo apt install csh

6. jandali says:

hello,
I’ve completed all boltztrap levels. First step was to adminstrate the relax.in then the nscf.in at last i used the qe2boltz.py BoltzTraP_Tutorial pw 13.9605 0 function and x_trans BoltzTraP. like you everything that was zip in the file to use in my formula except the *.conductivity .dat files, i don’t know how to use extractor.sh so i run it as ./extractor.sh and ended up with a 50.00.conductivity.det file that was empty (why?) and also there is *.trace file which i can’t figure out the c,N,Chi and s/t what they are?. Last question is how can i calculate seebeck based on temperature in condition that seems there is a lot of data of seebeck to temperature in output of *.trace file.
” Thanks”

1. Musari A.A says:

Hi
Please extractor.sh can be executed as “./extractor.sh Boltztrap_tutorial.trace”
But I have not been able to execute Extractor.temp.sh please i would appreciate the command line.

2. Hello Jandali,

The extractor.sh file was something I made very quickly. You could make something custom to chop up the *.trace file yourself. I have made it for my own purposes. I would just make something on your own, it is quite the learning experience.

As for the header in *.trace, if you look at the BoltzTraP user manual, it will describe what the columns mean.

Cheers,

Levi

3. Dhara says:

hello, JANDALI

Can you help me to run 2nd executable command
X_trans BoltzTraP !!

because its not running..give errror also..

7. Amin says:

Dear Levi

I am using BoltzTraP withboth Quantum espresso and wien2k, could you please tell me how to calculate seebeck coefficient for p type and n type

1. maryam says:

Hi Levi
I am using BoltzTraP with Quantum espresso , could you please tell me how to calculate Thermal conductivity (Ke) as a function of Temperature (T)? In outputs of Boltztrap code we have Ke/t and t is relaxation time of electron, I want to have Ke(T) diagram.
Thanks for your attention

1. Hello Maryam,

The desired information you are looking for is in the *.trace files (assuming you want the trace of the conductivity tensor). Essentially you will need to extract the data as you need it. I have provided extractor.sh to do this, but apparently there is some error with it. I am working on it now.

As for if you want a Ke(T) and not Ke/tau(t), you will need to know the scattering time of your material. This is very tricky to calculate and I do not recommend calculating it. A good literature review should allow you to find it.

Cheers,

Levi

8. Jandali says:

Hello,
I’ve completed all boltztrap levels. First step was to adminstrate the relax.in then the nscf.in at last i used the qe2boltz.py BoltzTraP_Tutorial pw 13.9605 0 function and x_trans BoltzTraP. like you everything that was zip in the file to use in my formula except the *.conductivity .dat files, i don’t know how to use extractor.sh so i run it as ./extractor.sh and ended up with a 50.00.conductivity.det file that was empty (why?) and also there is *.trace file which i can’t figure out the c,N,Chi and s/t what they are?. Last question is how can i calculate seebeck based on temperature in condition that seems there is a lot of data of seebeck to temperature in output of *.trace file.
” Thanks”

1. Syed Hatim Shah says:

hi
you note the fermi energy from band structure calculation which you copy in place of this 0.xxxx . then take that or near to that fermi energy in .trace file place left most column and plot 50 to 800K verses Seebeck, thermal etc
thaks
Regards

1. Musari says:

Sir,
Just like Jandali has pointed out. I have generated all the important files but I cant execute Extraction.temp.dat to get Conductivity.temp.dat in the Boltztrap tutorial. Please help with the command line.

1. Hello Musari,

I am working on checking on the issue with extractor.sh right now. I will let you know when it works on my end.

Cheers,

Levi

2. Hello All,

I have checked the extractor.sh file and it works for me. I would recommend making your own script to extract your data if you would like it. The *.trace file is really a 3D array of information so it is tricky to get it into a plottable form. However, it is a good exercise to do yourself.

Cheers,

Levi

9. Yasir says:

Hello,

Hope this mail find you well.

I am Dr. Yasir saeed, working in QEERI Qatar.
My projects about thermoelectric materials by using Wien2k and BoltzTraP.

I have problem with boltztrap file : case.intrans
do you know how i choose Ipfac value because when i choose it 5 or 4 or 3, i got completely different results.

Respectfully yours with sincere gratitude

Dr. YASIR SAEED, Ph.D
Scientist at theory and
Modelling group

1. anisha says:

have you got any clue sir. I am also facing the same problem

10. Muthu V says:

Hi Lenz
Thank you for your posting. i have few question regarding this boltztrap running
Question
1. i am using BoltzTrap 1.2.5 , the latest one and QE-5.4.0. when i run bolztrap as x_trans -f si BoltzTrap , programme running sucessfully but not print anything on terminal while runnig . why ? ie like this
[pearl@localhost results]$x_trans -f si BoltzTraP ================ BoltzTraP vs 1.2.5 ============= 35.037u 0.086s 0:35.95 97.6% 0+0k 0+29192io 0pf+0w [pearl@localhost results]$

2. whether i have check for convergence of interested quantity with respect to E_cut value in QE input file?

3. finnaly i have si.trace file which giving me at different temp for different E_fermi value some parameters. which one i have to consider. ie at fixed temp and different E_Fermi value or at fixed E_Fermi and various temp?

4. finally how to run Boltztrap in parallel mode?

looking for your kind suggestion
thank you

1. Hello Muthu,

Thanks for your questions:

1. This is the normal behavior. If you look at the files in your directory, you will now see a whole slew of new files that it outputted.

2. You always have to check for the convergence criteria. However, normally a lot of interesting quantities are a function of the total energy, so as long as you have this totally converged, you should be good.

3. This depends on your specific research problem. The temperature variation gives you an idea of how the mobility changes with temperature (essentially it is the value allowing for a broader fermi-dirac distribution) whereas the the variation in the fermi level tells you something about what would happen in a doped environment or one in which you could shift around the fermi level.

4. I am not sure you can run this is parallel. Unless you have a huge number of tangled bands, you really shoulden’t need to. Further, if you do have such a system, only consider the mobility of the bands near the fermi energy as those will be the only ones participating in electronic mobility (in general).

Cheers,

Levi

1. Mushtaq Hussain says:

Respected Sir,
I hope you are doing well
I have Installed BOLTZTRAP on my system and Iam running test for Al which is already given in Boltztrap .
I run it by giving a command in terminal too

first I go to Al directory.
then command

but it is giving error

mushtaq@mushtaq-HP-ProBook-650-G1:~/ali/BSb/negative/-0.1/1$~mushtaq/boltztrap-1.2.5/src/x_trans BoltzTraP.def bash: /home/mushtaq/src/boltztrap-1.2.5/src/x_trans: /bin/csh: bad interpreter: No such file or directory help me related to it. Thanks, My name Mushtaq hussair Phil scholer 11. Muthu V says: Thank you Levi. some-more questions while running Boltztrap i’m getting the message [pearl@localhost results]$ x_trans -f si BoltzTraP
75.615u 0.080s 1:15.73 99.9% 0+0k 0+29464io 0pf+0w
[pearl@localhost results]$Here column 3 (1:15.73) will be the total time that bolztrap taking ( this is my guessing ) can you explain what is meaning of all column in this line. my second question is most of the time (my test case is Si) files si.phspeed, si.phmass si.phengre si.phdrag si.phdos si.lfengre last question in this post, what is the meaning if idebug in second line of case.intrans file ? (in manual it is explained as idebug : sets the level of output. but i change it from 0 to 10 to 100 but i am able to trace the variance for different value of idebug ) 12. Muthu V says: sorry for my incomplete in previous post my second question is most of the time (my test case is Si) files si.phspeed, si.phmass si.phengre si.phdrag si.phdos si.lfengre. how to get the value? what is setting i have to make to get these files ? Thank you 13. Muthu V says: Hi Lentz can you comment on my post. i wnat to know meaning the following sentance that boltztrap gives me 75.615u 0.080s 1:15.73 99.9% 0+0k 0+29464io 0pf+0w Thank you 1. Syed Hatim Shah says: hi. levi hopefuuly you are fine dear i have some question about Boltztrap 1. When i run compound in terminal for thermoelectric property its give some error before X_trans Boltztrap step. 2. How i plot graph between carrier concentration and electrical conductivity means which column i select for these in “( .trace )” file. Thanks Regards 2. Phil Hasnip says: This line is not really from BoltTrap, it’s from the “time” command. This command simply times how long a program takes, broken down into the amount of time that was spent by the program itself (“user time”, abbreviated to “u”) and the amount of time in the operating system libraries (“system time”, abbreviated “s”). In the above example, it spent 75.615 seconds in the program (user time) and 0.080 seconds in system library calls, for a grand total of “1:15.73”, meaning 1 minute and 15.73 seconds or 75.73 seconds in total. I’ve never really understood why the output is in seconds for the first two, and minutes and seconds for the total, but that’s what it is. The rest of the output is a summary of what sorts of low-level computer operations occurred whilst the program was running, and is only really useful to a developer. All the best. 1. Thanks for letting me know! I went ahead and updated the link in the blog post as well. Thank you for creating this awesome software. 14. Syed Hatim Shah says: hi. levi hopefuuly you are fine dear i have some question about Boltztrap 1. When i run compound in terminal for thermoelectric property its give some error before X_trans Boltztrap step. 2. How i plot graph between carrier concentration and electrical conductivity means which column i select for these in “( .trace )” file. Thanks Regards 15. Altaf Ur Rahman says: Hi Levi Lentz I have some question please answer me, Q.1. in the 3rd column of the *.trace file what is N ? Q.2. in 4th column what is Dos(Ef) because it does not matched with Document(UserGuide.pdf) of BoltzTraP. ? we see both column 3 and 4 have the same unit. Q.No.3. How to know about p-type and n-type doping.? Q.No.4. How to know about BoltzTraP.def file in which so many digits are there ? 1. RADHA NARESHKUMAR SOMAIYA says: hello Sir, have you got the reply for your answers?? If yes please let me know, as I am new to DFT and also have same questions 1. anisha says: have you got any clue sir? 1. Muthu V says: Hi Janpreet I’m using vasp package with boltztrap. initially i am getting these problems, while I used space group # 227 (i made mistake unknowingly, corresponding to Si sys) for 2H-MoS2 instead of its spa. gro # 194. So my suggestion is that to check once again the space group # while creating i/p for boltztrap. you can verify in other way, check for # of symmetry operation in case.outputtrans file, are you getting correct # of symmetry oper.? 16. Muthu V says: Hi BoltzTrap user I have general question. Is there any specific tag in Boltztrap input file to indicate we are working with 1D or 2D or 3D systems. such a tag is available in BoltzWann package. i am getting so worng results for 2D layer systems so to verify this i like to answer for above question Thank you 17. Muthu V says: Hi users I am trying to study doping effects in layered material. now i am trying with single layer MoS2. but for this i am getting the following error message. Q1. can you tell me how to avoid it? Q2. whether results obtained with this error is acceptable ? Doping level number 1 n = 0.200E+19 carriers/cm3 Doping corresponds to 7.318476942043863E-003 excess holes per unit cell Error – Fermi level was not found for doping 1 at temperature 50.0000000000000 Error – Fermi level was not found for doping 1 at temperature 100.000000000000 Error – Fermi level was not found for doping 1 at temperature 150.000000000000 Error – Fermi level was not found for doping 1 at temperature 200.000000000000 Error – Fermi level was not found for doping 1 at temperature 250.000000000000 Error – Fermi level was not found for doping 1 at temperature 300.000000000000 Error – Fermi level was not found for doping 1 at temperature 350.000000000000 Error – Fermi level was not found for doping 1 at temperature 400.000000000000 Error – Fermi level was not found for doping 1 at temperature 450.000000000000 Error – Fermi level was not found for doping 1 at temperature 500.000000000000 Error – Fermi level was not found for doping 1 at temperature 550.000000000000 Error – Fermi level was not found for doping 1 at temperature 600.000000000000 Error – Fermi level was not found for doping 1 at temperature 650.000000000000 Error – Fermi level was not found for doping 1 at temperature 700.000000000000 Error – Fermi level was not found for doping 1 at temperature 750.000000000000 Error – Fermi level was not found for doping 1 at temperature 800.000000000000 Doping level number 2 n = -0.200E+19 carriers/cm3 ….. …. . Thank you 1. Raphael says: Hi users, Dear Muthu V, I would like to Know if you did fix the error? I have the same problem for a graphene sheet system. When a run boltztrap without doping calculation, the output are Ok, but when I put doping appear the same error: —————————————————————————————————————- Calling FermiIntegrals Doping level number 1 n = 0.100E+21 carriers/cm3 Doping corresponds to 0.18806071301786226 excess holes per unit cell Error – Fermi level was not found for doping 1 at temperature 50.000000000000000 Error – Fermi level was not found for doping 1 at temperature 100.00000000000000 Error – Fermi level was not found for doping 1 at temperature 150.00000000000000 Error – Fermi level was not found for doping 1 at temperature 200.00000000000000 Error – Fermi level was not found for doping 1 at temperature 250.00000000000000 Error – Fermi level was not found for doping 1 at temperature 300.00000000000000 Error – Fermi level was not found for doping 1 at temperature 350.00000000000000 —————————————————————————————————————– Thank you!! Raphael, 18. maryam says: Hi Levi I am using BoltzTraP with Quantum espresso , could you please tell me how to calculate Thermal conductivity (Ke) as a function of Temperature (T)? In outputs of Boltztrap code we have Ke/t and t is relaxation time of electron, I want to have Ke(T) diagram.I am using “ShengBTE” code for studing lattice thermal conductivity of UN and I am using “Boltztrap” code for studing electron thermal conductivity of UN. I want to add Kappa of electron to kappa of lattice. Thanks for your attention 1. anisha says: hello Please tell me how can we calculate the lattice thermal conductivity using ShengBTE code. Please suggest me. thanks in advance. 19. Enamullah says: Dear Levi Lentz, I am one of the user of BoltzTrap code. Can you kindly suggest me over the following points 1: I run a boltzTrap calculations of a semiconducting system (having 4x4x4 super cell with 4^3 K-points). After running boltztrap using command line; path/x_trans BoltzTraP, it gives the following errors. ================ BoltzTraP vs 1.2.5 ============= Note: The following floating-point exceptions are signalling: IEEE_DENORMAL STOP error in factorization 0.0u 0.0s 0:00.02 100.0% 0+0k 0+8io 0pf+0w I did some google search and found one of the opinion that it might be because of lesser number of k-points. But in 4x4x4 super cell, simulations will take long time with high k-mesh. 2: How to do the spin polarized calculations using BoltzTraP, I mean calculations of transport coefficients for spin up and down channels. Thanks 1. Hello Enamullah, As for your first question it seems to have a problem with the floating point calculation. Are you sure you have the proper qe2boltz.py file in your working directory? I have had that error on cells with no symmetry, so that is worth calculating. If you do have too dense of a k-point mesh, you will have problems running boltztrap on a single processor. As for the spin polarized question, I am not entirely sure how much physical sense that makes. My recommendation would be to run two calculations, one for spin up and one for spin down, and then run boltztrap on the resulting outputs. Cheers, Levi 1. Enamullah says: Dear Levi, Thank you very much for your kind reply. 2. Enamullah says: Dear Levi, Following my previous query, I am using VASP software to generate the input files for Boltztrap calculation (i.e. {POSCAR,OUTCAR,EIGNVAL -> case.energy, case.intrans, case.struct }). I am perfectly fine for non-spin or non-magnetic case but I am having trouble in generating the two separate input files for BoltzTrap calculation from vasp output. can you kindly suggest me how to generate these separate input files either from VASP or Quantum Espresso in order to do further calculations using Boltztrap. Thanking You 1. RADHA NARESHKUMAR SOMAIYA says: Hello ENAMULLAH Sir, Could you please help with how one designs vasp INCAR for the calculation of transport properties from Boltztrap code??? 2. Muthu Vallinayagam says: Hi Enamullah I too faced such a problem(here i mean the question no 1. i do not have any idea for Que No 2) . One possible solution is that after getting “STOP error in factorization ” check in hte.output file. at very end of this file you will get this error with some number like 12 or 15 or some number. Now note this number, for example it is 12, then go to your hte.energy file. here you will have Kpoint and corresponding energy. now to count the kpoints and go to 12th kpoint. delete this kpoint and its corresponding energies and then try to run boltztrap once again. repeat this process until your run is successful. Reason: the reason for this is that you may have similar kpoints, which means kpoint 12 , for example may be equally to some other kpoint in the list, this leads to the factorization error. Regarding “Note: The following floating-point exceptions are signalling: IEEE_DENORMAL” refer this page. http://qe-forge.org/pipermail/pw_forum/2016-June/110147.html the recent GCC compilers giving such a warning messages and these are will not cause you error 20. Elie Albert says: Dear Levi, Firstly thanks a lot for this blog that explains how to use the BoltzTraP code with QE. I hae followed all the steps mentioned here. Everything went fine (Si example) until I executed the last step using x_trans. The calculations started and the corresponsing files were produced but were empty and the core stopped with the following: -1 0 0 48 1 1 1 0 -1 0 Segmentation fault (core dumped) 3.815u 0.112s 0:00.68 576.4% 0+0k 0+80io 0pf+0w Is this related to compiling the code. I would really appreciate your help. Thanks Elie 21. vineet says: hello everyone when i am using x_trans BoltzTraP . i am getting an error like ================ BoltzTraP vs 1.2.5 ============= Program received signal SIGSEGV: Segmentation fault – invalid memory reference. Backtrace for this error: #0 0x7FA3B0B3E777 #1 0x7FA3B0B3ED7E #2 0x7FA3B027ACAF #3 0x452AA3 in noculc_ at noculc.F90:139 #4 0x4510E3 in dos_tetra_ at dos_tetra.F90:152 #5 0x42971D in dos_ at dos.F90:167 #6 0x411D76 in boltztrap at BoltzTraP.F90:297 Segmentation fault (core dumped) 391.2u 0.1s 6:31.82 99.8% 0+0k 0+16464io 0pf+0w can anybody help me to get out of it ? 1. Jaspreet Singh says: I am also getting the same error. Can anybody tell us about that error? 22. Jek says: I use vasp output files using vasp2boltz.py. However, I have the next error. How would I find and install “ase.calculators.vasp” in Ubuntu. Please help me. File “/home/bin/boltztrap-1.2.5/util/vasp2boltz.py”, line 3, in from ase.calculators.vasp import * ImportError: No module named ase.calculators.vasp I also installed is not work. 1. Raad says: Hi JE K You can use last version of VaspKit instead of vasp2boltz.py. 23. Jorge says: Hi Levi, I want to compute TE properties with SOC from QE. However after run BolzTraP I don’t have results, the trace file is empty. Thanks for your help! Jorge 24. Seema Arora says: hello sir, pl. help me to understand this error while running boltztrap code on nsym . qeboltz.py script already modified but still not getting any output. ================ BoltzTraP vs 1.2.5 ============= *** Error in `../../Quantum_Espresso/espresso-5.0.2/boltztrap-1.2.5/src/BoltzTraP’: double free or corruption (!prev): 0x0000000001623a70 *** Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7F8EC9149777 #1 0x7F8EC9149D7E #2 0x7F8EC8A98CAF #3 0x7F8EC8A98C37 #4 0x7F8EC8A9C027 #5 0x7F8EC8AD52A3 #6 0x7F8EC8AE156D #7 0x4257D1 in dos_ at dos.F90:167 #8 0x40EE60 in boltztrap at BoltzTraP.F90:297 Aborted (core dumped) 1. YUNFEI FU says: hi, have you ever solved this problem? i’ve sufficient the same, when preform a berkeleyGW calculation. it seems a fault of fotran complier. 25. Muhammad Ilyas says: Hello, after running qe2boltz.py i got this error Traceback (most recent call last): File “./qe2boltz.py”, line 253, in sys.exit(main()) File “./qe2boltz.py”, line 130, in main for ir in range(nsym): UnboundLocalError: local variable ‘nsym’ referenced before assignment please guide me how to solve this . thanks in advance 26. Hardik says: Hello Levi I am using BoltzTrap with Quantum Espresso. Can you please tell me how do we calculate the kappa with different charge carrier concentrations (p and n type) Thank you in advance 1. Esther says: Hello HARDIK, I am also new to Transport property calculation. I am using BoltzTraP with Quantum espresso. Please, can you tell me how to extract the kappa versus temperature for different carrier concentrations (p and n type) without having to add doping to my compound. Thank you in advance. 27. Pratik says: At line 112 of file generic_band.F90 (unit = 10, file = ‘Zr2MnGa.energy’) Fortran runtime error: Bad integer for item 4 in list input anyone know the solution of this error i am using this command ../../src/BoltzTraP BoltzTraP.def 28. Onma Okpabi Sunday says: Hello Levi’ Please i find it difficult to get the band structure of Co4Sb12 with QE. Please I need your assistance to prepare an input file for me on this compound. Thanks for your usual cooperation. Onma O.S 29. suchitra says: Dear all, I am working on silicon nanowire and i got the bandstructure correctly. Using nscf file i got the .trans file where all the data has given.But in the log file conductivity/tau is given but i need conductivity seperately.So,how can i calculate conductivity? i need kappa seperately as well but it is also showing kappa/tau. is there any way by which we can calculate these parameters seperately? Regards, suchitra 30. suchitra says: Dear all, I am working on silicon nanowire and i got the bandstructure correctly. Using nscf file i got the .trans file where all the data has given.But in the log file conductivity/tau is given but i need conductivity seperately.So,how can i calculate conductivity? i need kappa seperately as well but it is also showing kappa/tau. is there any way by which we can calculate these parameters seperately? Regards, suchitra 31. Amin Hamid says: Hello Levi. I am still new to Boltztrap. Hope you can help me with this problem of mine. When I try to run the x_trans BoltzTrap part, it keeps giving me this error (x_trans) command /home/helang05/Desktop/boltztrap/src/BoltzTraP does not exist -> exit Can u please help me out. Thank you btw. Your blog really a big help. 32. JAMES SIFUNA says: Hello Levi, This is just interesting. May i know the number of columns in BoltzTraP_Tutorial.condtens file and their respective meanings. ie. i do 4,8,12 for electrical conductivity and 13,17,21 for Seebeck coefficient. what are the other columns. PhD Candidate, Computational and Theoretical Physics group (CTheP). MASINDE MULIRO UNIVERSITY OF SCIENCE AND TECHNOLOGY, KENYA 33. neelam says: sir I already installed boltztrap but error occurring at run time — that is x_trans not found. or no such file or directory. 34. Deepika Shrivastava says: Hello, I want to calculate the transport properties with spin orbit coupling effect and I have run ‘scf’ and ‘nscf’ file with spin orbit coupling effect but in transport properties I am unable to find the effect of Spin orbit coupling. when I put the commands “/home/pc name/boltztrap-1.2.5/util/qe2boltz.py prefix folder name pw fermi energy 0 prefix name.nscf.out ” we have got BoltzTap.def file after generating the BoltzTrsap.def file I put the command ” /home/pc name/ boltztrap-1.2.5/ src/BoltzTrap BoltzTrap.def” after this process in “case.trace” file i did not found spin orbit coupling effect on transport properties, Please suggest me what is the correct process to calculate the transport properties with spin orbit coupling effect Deepika Shrivastava Research scholar 35. hailong says: Dear Levi, Thanks for your work. I have modified the qe2boltz.py tool as you paste here, when I use the command: …/qe2boltz.py PREFIX bands 1e7 0 xx.nscf.out xx.bands.out , it also has the same problem following: “Traceback (most recent call last): File “/usr/local/boltztrap-1.2.5/util/qe2boltz.py”, line 254, in sys.exit(main()) File “/usr/local/boltztrap-1.2.5/util/qe2boltz.py”, line 167, in main etext = f_inp[ik * (nrow + 1) + ir + 2].split() IndexError: list index out of range” But I run the command: …/qe2boltz.py PREFIX pw 1e7 0 xx.nscf.out, it can work normally. Can you help me for this problem? Thank you very much. Best, Hailong 36. wasim says: Dear Levi, Recently I have started working on BoltzTrap code with QE. I have practiced many examples and reproduced some published data. However, I am facing the following problem whenever I dope (electron or hole) into my material. Plz, note that I am working on zero gap material. Error – Fermi level was not found for doping 53 at temperature 200.00000000000000 Error – Fermi level was not found for doping 53 at temperature 300.00000000000000 Why do we face such problem for zero-gaped material. I can see that VBM and CBM have the same values. I also look into the Fermiintegral file, but couldn’t solve the problem. Can any one suggest me how to solve this problem. If I modify the following parameter, # (efcut) energy range of chemical potential and use 0.4, e.g., then it works for some temperature ranges, but not for 300 K. But then I can get negative S for hole doping, which is wrong. Did any one face this problem? Thanks 37. Showkat H. Mir says: Dear Levi Could you post an example on how to use BoltzTraP2 with quantum espresso, please? 38. asad says: Dears I occurs with this error “bash: /home/a/ins/boltztrap-1.2.5/src/x_trans: /bin/csh: bad interpreter: No such file or directory” Could you please say me, how to solve it. 1. Seema says: Just install csh with sudo apt command and go ahead….. Seema 1. asad says: Thanks, dear Seema. I try it. 39. Asad says: Dears How to execute “Extractor.temp.sh” please i would appreciate the command line. 40. Preeti Gupta says: Hello Levi: Extremely useful tutorial, Thanks. I have one question. I tried your tutorial on Si as you have mentioned here and I also was able to extract the conductivity data for various temperatures. What I do not get is the plot that you have above “conductivity vs temperature” . So once I have the conductivity.dat file for every temperature, I pick fix my chemical potential and extract the line corresponding to it and use that for plotting. If I look carefully in Si data files, for 50.00, the line corresponding to chemical potential at Fermi level is around 10^21 and not 0.0 as in the conductivity_temp.dat file as used in the plot. Could you tell me why is there this discrepancy and also is there some factor we need to multiply it? Thanks 41. Timothy says: Hello Levi, your response to the requests from scholars has really put me through a lot. I am working on BoltzTraP code with Quantum Espresso and have reached the stage of generating BoltzTraP.def and other files. My problems among others: 1. Each time I run the x_trans BoltzTraP in the terminal, it returns an error “/home/timothy/bin/x_trans: /bin/csh: bad interpreter: No such file or directory”, 2. How and where do I locate the *.trace file. Please advice. . .Looking forward to hearing from you. Thank you. 42. Hunar Omar Rashid says: Hello, i created a graphene layer with 32 , everything was fine .. i swapped one carbon with Si, relaxed and re-ran everything and now BoltzTraP failes to run, i recompiled the program with (-fbounds-check) because the error wasn’t helpful before .. it’s this error now At line 78 of file noculc.F90 Fortran runtime error: Index ‘-9’ of dimension 2 of array ‘densty’ below lower bound of 0 Is that something that i caused? or a bug in the program? what should i do? Please help 43. NEELESH GUPTA says: Dear Sir/ Mam, In Boltztrap calculation, it has case.intranse file. What is the value of “lpfac” (number of latt-points/kpnts) for metal, semi-metallic , semiconductor and Insulators. 44. RADHA NARESHKUMAR SOMAIYA says: how to find the lattice thermal conductivity???? 45. RADHA NARESHKUMAR SOMAIYA says: Traceback (most recent call last): File “qe2boltz.py”, line 253, in sys.exit(main()) File “qe2boltz.py”, line 130, in main for ir in range(nsym): UnboundLocalError: local variable ‘nsym’ referenced before assignment can you please help me with the above error?? 46. Bustan says: Dear I run Boltztrap and I have .trace file. I want to plot thermoelectric properties ( such as electrical conductivity) on temperature, please guide me Thank you 47. An excellent post . Keep posting more of this 48. maryam says: Dear Levi, I am using BoltzTraP withboth Quantum espresso. After scf and nscf calculation, I tried to use qe2boltz.py, but I got this error: Traceback (most recent call last): File “/home/tina/programs/boltztrap-1.2.5/util/qe2boltz.py”, line 253, in sys.exit(main()) File “/home/tina/programs/boltztrap-1.2.5/util/qe2boltz.py”, line 130, in main for ir in range(nsym): UnboundLocalError: local variable ‘nsym’ referenced before assignment would you help me? Thank you in advance. maryam 1. Shivani Rani says: Dear Maryam, Did you get the solution to this problem. I’m also facing the same problem. 49. Dhara says: Hello Levi Lentz, Can you please give direction regarding How to execute SIESTA-BoltZTraP ?? 50. shiv says: thanks for information. I have a problem when i run x_trans BoltzTrap then it shows the following error ——————————————————————————————————- >>> (x_trans) command BoltzTrap does not exist -> exit USAGE: ./x_trans PROGRAMNAME [flags] PURPOSE: makes def files for BoltzTraP FLAGS: -f FILEHEAD -> FILEHEAD for path of struct & input-files -t/-T -> suppress output of running time -h/-H -> help -d -> create only the def-file -up -> runs up-spin -dn -> runs dn-spin -so -> runs lapw2/optic/spaghetti with def-file for spin-orbit calc. USE: x -h PROGRAMNAME for valid flags for a specific program ————————————————————————————————————————————- please suggest some solution 1. khaoula says: I have the same problem. Can you share the solution if you solve it. 2. khaoula says: It might because you have ‘p’ en lieu of ‘P’ in BoltzTraP when executing x_trans. 51. Amir says: Hi Levi, Thank you for the great tutorial. I have a problem with the python post-processing code (qe2boltz.py) and get the following error. I would appreciate it if you could give me some feedback about the issue. By the way, you have a very cool first name. It’s like the last name of Paul Levy, the French mathematician. Traceback (most recent call last): File “qe2boltz.py”, line 253, in sys.exit(main()) File “qe2boltz.py”, line 150, in main for ir in range(nrow): TypeError: ‘float’ object cannot be interpreted as an integer Here is how my directory looks like, ntel@ntel:~/Desktop/workQE/Life-E/Si$ ls
nscf.in relax.in Si.nscf.out Si.pbe-n-kjpaw_psl.1.0.0.UPF Si.wfc1 Si.wfc3 Si.xml
qe2boltz.py relax.out Si.out Si.save Si.wfc2 Si.wfc4

Thanks,
Amir

1. Amir says:

The problem was with the version of python the code is in the format of python 2 and I used,

python2 qe2boltz.py pw 6.7064 0

python3 qe2boltz.py Si pw 6.7064 0

and it solved the problem

52. Hi Levi,
When I was trying to run qe2bolts.py, I am getting the following error. Can you please tell me how to fix it?

File “./qe2boltz.py”, line 255, in
sys.exit(main())
File “./qe2boltz.py”, line 135, in main
rtext = f_pw[idxsym[ir] + i][19:53].split()
IndexError: list index out of range

Thanks,
Raj

1. I fixed it by adding verbosity=’high’

Thanks for your tutorial once again Levi,
Raj

53. Subhadip Nath says:

In my new structure of doped graphene
after giving the statement on my 2D straucture ‘/home/subhadip/boltztrap-1.2.5/src/x_trans’ BoltzTraP
An error in thies form is given $set: Syntax Error. However using same scf and nscf run i have performed boltztrap computtaion easily 1. Asar Alo says: I am also getting the same Error (set: Syntax Error) message when running x_trans BoltzTraP ‘/home/butex/boltztrap-1.2.5/src/x_trans’ BoltzTraP set: Syntax Error. Have solved the issue? 54. Dhara says: Hello, I have done 1) Relax 2) done nscf also Next, not getting “How to edit q2boltztrap.py file for output ??? as well as how to run it ? 1. Bill C Oyomo says: Hello Dhara, There’s no need to edit the qe2boltzrap.py file. Just use the command given in the tutorial as it is. ‘qe2boltz.py BoltzTraP_Tutorial pw 6.7320 0’. You need to use your own working directory and the Fermi energy from your nscf.out file. I’ve followed this tutorial exactly as it is and it has worked for me. This is an example of how I ran the command. /home/bill/boltztrap-1.2.5/util/qe2boltz.py SnSe pw 8.7890 0. the first part is just the path to my boltztrap, SnSe is the directory where am running the calculation, 8.7890 is the Fermi energy I obtained from my nscf.out file. I’ve also set my prefix= SnSe and the output file as SnSe.nscf.out as directed by Levi. Hope this helps you 1. Dhara says: Thanks a lot BiLL OYOMO. 2. Dhara says: Solved !! 55. Saransha Mohanty says: Thank you Sir. Great help. Mind telling how to use it for soc calculation ? when i use boltztrap for soc, i got an error of “STOP error in factorization”. Then i ran it wit x_trans BoltzTrap -so , again got an error of ” STOP ERROR IN OPENING FILE (look in output)”. Name of the prefix and folder are same. Kindly help. Thank you again. 56. Srinivasan says: error while loading shared libraries: liblapack.so.3gf: cannot open shared object file: No such file or directory How to solve the above one? 57. uttman says: hi levi, when i calculate the power factor Zt value i got some issue like Error parsing line 788, skipped Error parsing line 1576, skipped and in the results some extra line plot in the power factor how can i fixed it 58. Krupa says: Hello Have you made a video on this topic? If yes, please share the link.. 59. Sandeep Kumar Verma says: Hi, I have run the calculation for transport properties of Si. I have done SCF, NSCF and qe2boltz.py calculation successfully but when I run x_tans BoltzTraP i found this error, plz help me ‘/home/sandeep/Downloads/Softwere/boltztrap-1.2.5/src/x_trans’ BoltzTraP ================ BoltzTraP vs 1.2.5 ============= COULD NOT OPEN FILE 5 STOP ERROR IN OPENING FILE (look in output) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w 1. Preeti says: I’m facing the same problem. Please help 60. raphael says: PAPER ACCEPT in J. Appl. Phys. >> A direct approach to calculate the temperature dependence of the electronic relaxation time in 2D semiconductors from Boltzmann transport theory We propose a simple recipe to obtain the relaxation time for some semiconductors as a function of temperature. We assume that temperatucre effects in incorporatelly trhough an exponential decay fit by one relaxation time reference value at certain temperature. The method works very weel only to semiconductors in which the Arrhenius plot works for sigma/tau obtained from boltztrap. The sigma/tau should be obtained from boltztrap for mu=0. But for the silicon case the method does not work due to the Arrhenius plot does not fiting the datas correctly. The VASP users can be try obtain sigma/tau with HSE06 for silicon case to check if it works. In manuscript we showed in some semiconductor cases where the method is okay. The steps are: 1) Extract the sigma/tau from Boltztrap at mu=0, for example for temperature interval from 300 to 1200 K. In some cases the minimal temperature can start at values as 400 K, 500, K, … Where sigma/tau should be positive for the minimum temperature value; 2) An Arhhenius plot log(sigma/tau) versus T^{-1} and anote the linear coefficient beta; 3) Define the auxiliary function Gamma(T)=log[(sigma/tau)/beta] (equation 6 in manuscript) . 4) For a system in which the relaxation time at the temperature reference to is knowing, tau(T0), the relaxation time as a function of temperature is tau(T)=(\Gamma(T0)\tau(T0))/Gamma(T) (equation 10 in manuscript). 5) You can try estimated the temperature value for some semiconductor A, if a reference relaxation time value at temperature T0 for a semiconductor B is knowing: tauA(T0)=(log(GammaA(T0))/log(GammaB(T0)))*tauB(T0) (equation 12 in manuscript). Please, contact me if you need a proof copy asap: tromer@ifi.unicamp.br Raphael Tromer 61. Preeti says: I’m facing this error on running x_trans in the last step. Please help. ================ BoltzTraP vs 1.2.5 ============= COULD NOT OPEN FILE 5 STOP ERROR IN OPENING FILE (look in output) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w 1. Ayoola Adeolu says: Have you been able to solve this error? If you have solved it, please how did you solve it? I am facing the same error too. Thank you 1. Sylwia says: Hi! If your prefix is different than the name of the folder where you are doing the calculations then you have to use the command: x_trans BoltzTraP -f here-your-prefix It follows from the WIEN2k convention that the prefix is basically the same as the folder name and otherwise it must be defined by the -f flag. 62. Soumendra Das says: Hi Levi, I am using boltztrap1.2.5 with quantum espresso. scf and nscf is running fine. while running qeboltz.py I am getting an error with empty trace file. forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source BoltzTraP 000000000047BDED Unknown Unknown Unknown libpthread-2.17.s 00002ABDAE59A630 Unknown Unknown Unknown BoltzTraP 000000000045998E Unknown Unknown Unknown BoltzTraP 0000000000457727 Unknown Unknown Unknown BoltzTraP 000000000042C260 Unknown Unknown Unknown BoltzTraP 000000000041127F Unknown Unknown Unknown BoltzTraP 000000000040341E Unknown Unknown Unknown libc-2.17.so 00002ABDAEEA6555 __libc_start_main Unknown Unknown BoltzTraP 0000000000403329 Unknown Unknown Unknown /var/spool/slurm/job113925/slurm_script: line 31: 16462 Segmentation fault (core dumped) BoltzTraP BoltzTraP.def ~ I am requesting you to please suggest me what I should do on this. Thanks and Regards Soumendra 63. Job Wafula says: Hi Levi While running the last step of “x_trans BoltzTraP” I came across the issue indicated below; Please assist. job@job-Latitude-E7440:~/boltztrap-1.2.5/VCu3Te4$ ‘/home/job/boltztrap-1.2.5/src/x_trans’ BoltzTraP

“bash: /home/job/boltztrap-1.2.5/src/x_trans: /bin/csh: bad interpreter: No such file or directory”

Regards.

64. Ayoola Adeolu says:

Good day everyone. I am a new user of Boltztrap.
i have run scf, nscf calculations etc up to x_trans BoltzTraP but it is giving me the error below.

================ BoltzTraP vs 1.2.5 =============
COULD NOT OPEN FILE 5
STOP ERROR IN OPENING FILE (look in output)

Please, can someone help me out.
Thank you

1. Sylwia says:

Hi!

If your prefix is different than the name of the folder where you are doing the calculations then you have to use the command: x_trans BoltzTraP -f here-your-prefix

It follows from the WIEN2k convention that the prefix is basically the same as the folder name and otherwise it must be defined by the -f flag.

65. Sylwia says:

Hi!

I’ve been using this script for many years but always forgot to set verbosity = ‘high’ on input so I had to run QE calculations at least twice :). For this reason, I’ve modified this script to read data from the output_dir / prefix.xml file instead of the output file, so that the verbosity tag is no longer required. If interested, here is my version of the script:
https://github.com/sylwiagutowska/qe2boltz

Best,
Sylwia

66. SAVITA says:

Hello sir i m new to use bolztrap soft ware. i don’t know which python is used for boltztrap-1.2.5. i instlled python 2.7.12. then do calcualtion. but error comes index error out of range.please help

67. SAVITA says:

Hello good morning sir. sir my first problem is solved. now i want to ask that how to use x_trans BoltzTraP
I dragged x_trans in terminal and type BoltzTraP error comes