ABINIT Discussion Forums

Hi! Did you check whether: 1] Your 1st dataset is well converged, 2] You use the same input parameters in RF calculation as in your relaxation calculation (ecut, ecutsm, dilatmx, ngkpt, shiftk, nshiftk,...), 3] Try putting npulayit to higher value that default (nnsclo and nline, also). Igor thank y...

thank you Boris for your reply. I tried but it does not converge Hi again It may be a parallelisation issue. How many cpus are you using for the calculation ? Thanks to the symmetries, the number of kpts has been reduced to 48. If you use more than 48 cores, abinit will switch to band parallelisati...

thank you Boris for your reply.
I tried but it does not converge

I have a question for the calculation of nonlinear optical coefficients by the DFPT method. we know that the nonlinear optic is the material response to laser radiation
can us considered the laser radiation as a perturbation.
and thanks in advance

thank you for your reply yes I put nband = number of valence band I have another question for you I want to calculate the nonlinear optical coefficients and OE coefficients by applying the PDFT where I need all three perturbations (EF, stress and atomic displacement) but I read that it is not yet po...

hi abinites i have a problem when i ran NLO tutorial with PAW i get the following message: chkneu : ERROR - Initialization of occ, with occopt= 1 There are not enough bands to get charge balance right Action : modify input file ... (check the pseudopotential charges, the variable charge, and the dec...

yes it works with the v3.3.0
thank you again for your help

hi again here is my etapes: atompaw<I.input and atompaw2abinit ======================================================== == atompaw2abinit - v3.2.0: == == Converts a PAW pseudopotential file generated == == by "atompaw" code (from N. Holzwarth) == == into a PAW atomic data file readable == ...

thank you prof marc for the reply
i have use the latest version of the two code v2.3 for atompaw and v3.2 for atompaw2abinit
i will generated the atomic data for the iodine
if you want i send you the input file
thanks for your help

thank's for your reply
i compile the latest version and it work
thanks

hello every one
i have a probleme :
when i run atompaw2abinit i get this error message:
At line 155 of file rdpawps1.f90
Fortran runtime error: Bad integer for item 1 in list input
i need your help please
thank you

hello everyone
I compile atompaw and atompaw2abinit but when I run the first file in the tutorial I did not have derivative files
any sudgestions?
thank you in advance

here is the link:
http://www.etsf.eu/resources/software/e ... repository

HI
here is the link where you can download the windows version for ABINIT
gunzip(decompress) the file, then you put your executables in systéme32 and you can run them through a DOS command
I advise you to use the Linux platform is more interesting
good luck

HI every one I installed intel fortran compiler but after configuring MPICH2 and abinit-5.8.4 I realize that it is configured with the system compiler (gcc-4.2) I have two questions: 1-what is the feast of compiling both with gcc makes them less reliable (in therm speed) 2-how can I force them to co...

hi every one
thank you Christian for your reply
in my input file i send rfatpol to 1 10 (i have 10 atoms in my cell) there is my input file in attachment
thanks again

hi everyone
I can not calculate the dielectric tensor from anaddb (lesson_elastic ) and I get the following error
i need help please

thank you yann
I solved the problem and it works wonderfully
I reinstall the mpich2 configuring with gforker only
thank's

hi everyone I have two problems arise 1-I install MPICH2 on my machine Intel Core TM2 Quad cpu and in the workstation of the laboratories who has two Xeon processors, but when I type make_alt I got an error message 2-when I type make multi abinip was compiled but I can not run it with mpirun I know ...