Dear Colleagues,

Please try to change line 289 in vasp2boltz.py to 

if ('spacegroup' in ao.info) and (ao.info!={}):

.

And if you have factorization error (you will), delete duplicated k-points in case.energy.

I (and my colleague who fixed it) cannot be sure it's correct. So I want you to follow this solution and please feed me back :)

Hi !!!

I am also having the same problem. But I got to know that it is very comparable with Quantum Espresso and wien2k. QE solved my problem, finally.

Thank you, Jena!

I don't want to use other program yet. So I will try vasp2boltz for a while.

But, I will keep your advice in my mind. Sincerely, thank you.

Hi Garam, did you solve the problem? I also have the same problem. And usually 4 files are generated after python command. But for me the 'hte.intrans' file is missing for me. If you have any progress on this problem, I would be very thankful if you share it here. I am real annoyed by it.

Hi! I have the same problem! Also, the hte.intrans file is missing! 

Dear Colleagues,

Please try to change line 289 in vasp2boltz.py to 

if ('spacegroup' in ao.info) and (ao.info!={}):

.

And if you have factorization error (you will), delete duplicated k-points in case.energy.

I (and my colleague who fixed it) cannot be sure it's correct. So I want you to follow this solution and please feed me back :)

Dear Garam, thanks for the info! It worked for me without any error! The intrans file is finally generated! Thank you and your colleague again!

Happy new year!

Dear. Kumar,

If you use the file in the 'utils' directory supported by the developer to transform QE to BoltzTraP, you can also find the file for VASP to BT (vasp2boltz.py). Read the txt file for use. You need OUTCAR, POSCAR and EIGENVAL from VASP and to make python code following with txt guide file. Also, change a line in vasp2boltz.py like my answer above. You can get BT INPUTs with these 5 files (OUTCAR, POSCAR, EIGENVAL, vasp2boltz.py and python code you made).

Hi Choi and others thank you for your valuable discussion and it is very useful in understanding BoltzTraP  execution process.   but i have few questions and request to make your valuable commend

Que1:

while I'm running BoltzTraP, the following is printed out on screen

[pearl@localhost si]$ x_trans -f hte BoltzTraP

================ BoltzTraP vs 1.2.5 =============

4.424u 0.060s 0:04.58 97.8% 0+0k 0+25392io 0pf+0w

[pearl@localhost si]$

here i want to know the meaning of second line? what is the meaning of these numbers and % quantity?

Que2:

Why the files related to phonon are still empty for ex: *.phmass *phspeed *phengre

Que3:

in case.intrans file the doping concentration is given by last two lines as

*****

2

1.0E15 -1.0E15

what is the meaning of number 2 ( i know this is to give how many type of doping is considered)

what is the meaning of '+' and '-' sign in last line. whether is represents hole and electron concentration , respectively ?

Thank you in advance

Dear Muthu Pearl,

Most of all, I am sorry to answer it lately. Honestly, I only access the research gate when I have questions that I can't solve from literature. 

I guess you have already found the answer. The question 1&2 are not qualified for me. You'd better to ask it to the developer. But I guess that the percentage means the coincidence of the structure. Because I have seen 4-70 % if I made the similar structure but different like Pnma & Pnmm.

As far as I know, the functions for phonon are not guided in the manual. There are few function not documented in the manual, as you can see such as relaxation time, tau. Then the phonon calculation can be also considered as a un-guided function since the tau is also related with phonon. All I can tell is you can see the details in the .F90 files in src directory.

The number 2 just means the number of doping levels as you know. If you want to know why this line is need, I can't give the right answer. Please contact to the developer. Maybe it is needed to computational-logically check the number of the results in the output. The sign indicates electrons and holes as you guess. When you fix the doping level, you will see the doping concentration (N), which means electrons per uc, in the _fixed doping files.

I am sorry for late again. And you'd better to mail to the developer, please.

Best regards,

Garam Choi

I would recommend to use the latest version of vaspkit to generate the input files required for BoltzTrap code. 

Dear All,

Which DFT code is much more suitable for BoltzTrap input files. According to earlier posts people are facing problem making input for BoltzTrap from VASP output.

IS Quantum Espresso output straight forward for making BoltzTrap input.

Shilendra

Dear All,

I am a new user of BoltzTraP code. I have studied the transport properties of various nonmagnetic alloys using BoltzTraP+VASP code and got the desired results. The input files which I have generated for BoltzTrap is from VASP output files (using v2b.py). But for the magnetic systems (particularly where the two spin channels behaves very differently e.g. halfmetallic systems) what is the way to generate the input files for boltztrap calculations using VASP outputs. I have used the same output files (EIGENVAL, POSCAR and OUTCAR) of VASP and in order to generate the input files of boltztrap, I tried by the following command, 

python v2b.py

It gives the error like "DONT KNOW WHAT TO DO FOR ISPIN2", also the above command is not able to generate the case.energy files.

Does anyone has any idea.

Thank You

Any one plz tell me, I have case.intrans file in which there is a line for the value of fermilevel (3rd row), after giving the value of Fermi energy, its shows nothing in case.trace file, after running the boltzatrap. But if i keep this Fermilevel value to zero it show all the data columns in case.trace file, which is supposed to be there after compilation............

and also why we have GENE instead of WEIN in vasp2boltz process ?

I'm using VASP2BOLTZ method....

please look into my case.intrans file

Dear Choi,

I was experiencing the same problem as "AttributeError: 'NoneType' object has no attribute 'no' ". However, your solution helped me to remove the error. Thanks a lot for that. I have another question. In the space group what value should I put for a high-entropy alloy (AlFeNiCrCo)? It's a fully FCC structure according to OVITO's common neighbor analysis. Thanks again.

Dear all,

I am also trying vasp2boltz interface to compute transport properties. I am unable to get desired results. Should i need to modify case.intrans file or i need to add some tag while SCF calculations. Can someone help me?

Hello Enamullah Khan Sir,

for me while running v2b.py script, showing errors. Could you help me with this.

I am new to vasp. Is there any extra tag which is required for performing boltztrap calculations???