ABINIT Discussion Forums

Hi Fabiano, I am having a similar problem. I am trying to include van der Waals interactions while simulating graphite. I found the pseusopotential that well extimates the 'c' side of the unit cell, but then when I add the input variable vdw_xc 1 (I've tryed as well with 2 using an other functional)...

Hi, thanks for your reply. I've followed your suggestion, but i did not find any error message from the test concerning anaddb -apparently-. Here i have attached the error list that i've got from make tests. Is there in your opinion any error concerning anaddb? thank you very much, best regards Vale...

Hi, during this time i've tried to solve this problem by generating and then using APE's pseudopotentials. If i use the 'usual' LDA (PW) pseudopotential, i will get the right acell, and the same happens for GGA (PBE). When i use the GGA composed by PBE for correlation and revPBE for exchange, then i...

Hello,
i have a question regarding the implememtation of vdW density functional. I was wondering which van der Waals exchange-correlation functional one can use at this moment in ABINIT, in order to have the 'vdw_xc' input variable working properly.
Thanks for your attention,
Valentina

Hi, I have a guess about how to pick the second last value, the '!space between two points', of the input file for conducti. I think that it should be less or of the order of the energy difference between the last occupied and the first empty energy level, information that i can get from the _EIG fi...

Dear Vahid,
I am getting started with 'conducti', I was wondering how to pick the second last value, the '!space between two points', should i find it in the output file?
Thank you for your attention,
Valentina

Hello, i am having some troubles using hte thermal flag in anaddb. With this input (i am trying it for graphene): !Flags thmflag 1 ! Thermodynamical properties flag ifcflag 1 ! Interatomic force constant flag !natific 2 !atific 1 2 brav 1 nph1l 121 qph1l 0 0 0 1.0 0.0125 0 0 1.0 0.025 0 0 1.0 0.0375...

Thank you very much Igor, this is really helpful!
Regards,
Valentina

Hi, I am quiet new with ABINIT, and I am having some troubles using the anaddb code. I am wondering how/from where i can get or generate the list of nph1l wavevectors, at which the phonon frequencies will be interpolated. I have all the _DDBs for each qpt, that, as the tutorial does, I picked the sa...