ABINIT Discussion Forums

Hi,
I solved my problem and abinit is installed.
Thank you.

Hi,
here is the error when i try to do the tests:
RuntimeError: Cannot find the ABINIT build tree after 10 trials
regard

Hi, I tryed to install the 7.8.2 version of abinit on ubuntu 14.04 LTS (64bits) using "recipe to compile abinit 7.8.2 on ubuntu 14.04 (64 bits)" in the forum. when I ran the make command I got this error: use etsf_io_low_level1 Fatal Error: Cannot read module file 'etsf_io_low_level.mod' o...

the problem is solved. thanks

Hi, I want to calcul the elastic constant and i used (for my compound) the files telast_2 and telast_3 from the tuto . telast_2 works well but when i run telast_3 this error is appear. invars 0.F90:258:ERROR input natom must be defined, but was absent for dataset0 Action check the input files. what ...

Hi,
I want to know
1) The max deviations between the experimental and the calculated unit-cell parameters using LDA and GGA approximation because in my work I find 0.3% for a and 5.6% for c and I used LDA (tetragonal structure n°127).
2) The key parameters for best optimization.
Thanks.

Hi Igor,
I already tried to increase dilatmx up to 1.3 and it still shows the same error.
I took The xred values from an experimental work, do you mean that there is a problem in the experimentals values ​​of xred?
if the initial xreds are far away from the quilibrium positions, what can I do?
D.S

Hi Igor,
I try to optimize the structure using a single input file ( as in your exemple). it asked me each time to increase the value of dilatmx variable.

Hi Igor, now i changed the pseudopotential to LDA, i set optcell 0 ionmov 2 and isf 2. the scf cycles and Broyden steps are converged, but when i put the relaxed xred in the input file with optcell 2 ionmov 2 here is the ERROR: symatm.F90:221:ERROR Largest error (above) is so large (0.01) that eithe...

Hi Igor, sorry for this late
i tryed tolvrs 1.0d-18 with optcell 0 and ionmov 3 but the problem now that the Broyden steps are not converged even if nsteps 100, 1000, 10000
D.S

Hi Igor, yes my scf cycles and Broyden steps are converged without error but the problem is: in the output files i find acell for a cubic structure (a=b=c) while in my case (a/= c) and the atomic positions are very different from the experimentel values. thank you for the other suggestions, i will t...

Dear Abinit users, I am trying to do a full structural relaxation, but it seems that there is a problem in my input file. the values of acell of the relaxed structure are far away from the experimental values and the same for the atomic possitions . here is my input file: #common declarations natom ...

Dear Abinit users, I am trying to do a full structural relaxation, but it seems that there is a problem in my input file. the values of acell of the relaxed structure are far away from the experimental values and the same for the atomic possitions . here is my input file: #common declarations natom ...

Hi users,
help me, please, to plot bandstructure in windows be cause i am Stuck.

Hi,
could you tell me , please, how can i formated the EIGfile using readband.py script
regards

Hi again,
if there any other method to plot the band structure i will be very appreciate

thank's for your reply

Hi,
I found that in this manual. after that i download python and numpy but till now i can't produce the .dbs file.
regards

Good day
I have windows 7 and I work with abinit -7.2.1 version. I want to plot the band structure ( like in tutorial 3) but I can't get the .dbs file.
help me please.
regards

Hi,
if i use linux, to plot the DOS i use xmgrace. but if i have windows 7 64 bits what i use to do that?

good day
i'm trying to calculate the heat of formation of MH2 doped transition metal, so i create a 1x1x3 supercell but i find a problem, the Etot of the nondoped supercell must be 3xEtot of the primitive cell of MH2 " in the same conditions of kpt and ecut". where i find differents values