ABINIT Discussion Forums

Dear Ebousquet Thank you for your response I am sending my input file, DOS file and plot for DOS using full tsmear(columns 1:2) and half tsmear (columns 1:4). I am also sending DOS for TiS2 from one paper. The energy locations of peaks for my DOS plot is not matching with others published work. Plea...

Dear Ebousquet Thank you for your response The fermi energy 0.068 Ha is for data set1. I am running band structure for data set 2. so I have to compare band structure and DOS from data set 2. I feel if I am able to run DOS separately with the same k-points used in band structure. Then also we can co...

Thanks for the response In tis2o_DS2_DOS file Fermi energy = 0.00 Ha whereas in tis2o_DS1_DOS file Fermi energy is 0.068 Ha. Therefore, fermi energy taken as zero for the DOS. That is also I have doubt why it is showing Zero. Finally the values given in tis2o_DS2_DOS, I have plotted in eV and compar...

Hello everyone I have followed the lesson 3 in the tutorial(given in the abinit) for the calculation of band structure for TiS2. I am also given the command (prtdos2 1) in the input file for the calculation of density of states for the same k-points as the band structure calculations. I am getting t...

To, Matthieu Verstraete University of Liege, Belgium Sir, Thank you for your response. I have seen tutorial V5/t89.in it contains transport variable (ifltransport). I have tried to run transport properties using t89.in and telphon_6.in. Again it showing error as informations are missing in the DDB. ...

Hello to all I am trying to calculate resistivity, thermal conductivity for TiC (cubic, NaCl structure) using Elphon tutorial of the abinit. I have successfully run upto 5th step. However, after completion of step 5, relevent files (*A2F*, *RHO, *WTH) are not coming. May be something is missing in m...

Sir I am trying to run band structure calculations by giving my own kpts (with commands nkpt and kpt) But the log file shows error saying that The argument nkpt = 21 does not match The no. K points generated by kptopt, kptrlatt, shiftk and the eventual symmetries, that is, nkpt=6 However, note that ...

Hello to all,
I want to calculate temperature dependent elastic constants.
Is any tutorial available for it in abinit. or any way to find it.

can anyone help me


thanks in advance


Ashish

Hello to all, I want to calculate temperature dependent lattice constant or unit cell volume. I have seen the tutorial for response function 2 but variation of lattice constant with temperature is not there. can 'thmflag' along with some other input variable help me. Is any tutorial available for it...

Dear Pouillon, Thanks for quick reply. I have seen the ~abinit/doc/config/build-config.ac file But I do not found any comment related to my problem - why I got error saying "STOP MPIFAKE : mpi_attr_get" when I try to run the job. I have attached config.log file. Please give your suggestion...

Hello to all, I installed abinit-6.12.3 on my PC. It installed properly without giving any error. But when I give the run command mpirun -np 2 abinit<filename>log It shows STOP MPIFAKE : mpi_attr_get I also give the path for the mpirun file but it also not work. anyone can help me. Ashish

Hi,
I have a question
in ABINIT, Fermi energy is calculated by (1) using state by state (occupied and unoccupied) in unit cell. or (3) By integrating the charge density over atomic spheres.

If anyone have some idea , Please clearify.


Ashish