It seems that the elk_manual is missing a lot of input parameter for the latest elk version. For example the tdmag2d and tdrho2d for outputing the magnetization and charge density. I was wondering if there are other input parameters available, for the time-resolved DOS for instance. Is there any documentation that includes more info about all available input parameters?
Thanks
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
The TDDFT code is not ducumented at the moment. The manual is far behind our recent developments in this area. However, if you need some specific information please let me know and I will try to ducument it here on the forum fr you.
Best
Sangeeta
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
I am mostly interested in examining the time resolved density of states (total and partial), or the band structure of the system (if that's feasible in the code).
Also, I would to see the occupations as a function of time.
I assume that the OCCSV.OUT and OCCSV_TD.OUT files contain the occupations but they are not readable. Do I need to use the task=14 for that?
Thank you in advance,
Myron
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
For printing TD-DOS you need to use combination of two flags:
tddos
.T.
ntswrite
200
The first one will print partial and total-occupied -DOS and the second one tells after how many time steps these whould be written. This obviuosly slows down the code so please choose the second option carefully.
For details please check the foolowing publication: Scientific Reports 6, 38911 (2016)
As for TD-occupations. i.e. excited electrons are for now released in the public version of the code. However, you can read the charge excitations from CHARGEMT_TD.OUT
Best
Sangeeta
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
Hello,
It seems that the elk_manual is missing a lot of input parameter for the latest elk version. For example the tdmag2d and tdrho2d for outputing the magnetization and charge density. I was wondering if there are other input parameters available, for the time-resolved DOS for instance. Is there any documentation that includes more info about all available input parameters?
Thanks
Dear Myron,
The TDDFT code is not ducumented at the moment. The manual is far behind our recent developments in this area. However, if you need some specific information please let me know and I will try to ducument it here on the forum fr you.
Best
Sangeeta
Dear Sangeeta,
I am mostly interested in examining the time resolved density of states (total and partial), or the band structure of the system (if that's feasible in the code).
Also, I would to see the occupations as a function of time.
I assume that the OCCSV.OUT and OCCSV_TD.OUT files contain the occupations but they are not readable. Do I need to use the task=14 for that?
Thank you in advance,
Myron
Dear Myron,
For printing TD-DOS you need to use combination of two flags:
tddos
.T.
ntswrite
200
The first one will print partial and total-occupied -DOS and the second one tells after how many time steps these whould be written. This obviuosly slows down the code so please choose the second option carefully.
For details please check the foolowing publication: Scientific Reports 6, 38911 (2016)
As for TD-occupations. i.e. excited electrons are for now released in the public version of the code. However, you can read the charge excitations from CHARGEMT_TD.OUT
Best
Sangeeta
Dear Sangeeta,
Thank you for your response.
Best,
Myron