ABINIT Discussion Forums

hi,everyone! I want to ask some questions about the varialble "fixmon". I want to use abinit to calcalte somthing about Fe. Because Fe has a lot of magnetic states, if i want to calcalate ,for example , Fe16N, how to I set the system in some definite magenetic state? I calculate the bcc Fe...

hi,everyone! i have read all of the topics of parallel setting in this forum,but i am still confused. for gs calculation, abinit can parallel on three levels which are k-point, G-vector and band. The corresponding parameters are npkpt, npfft and npband, respectively. in order to understand how to se...

Can PAW method be used in response calculation?

Ha ha!
i have solved the problem!
configuration option add "FCFLAGS="-heap-arrays 64" !

I compile a sequential abinit with --enable-mpi=no. and found that the sequential abinit can computer the job 2 successfully. when i use parallel version abinit to do sequential calculation( don't use mpirun), i find the calculation wiil stop at the first iteration. But for job 1, there is no proble...

The first job which i have successfully compute has 4 atoms/cell ,and the band is 60.

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Default optimizations: -O3 -xHost ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++++++++++++...

tthe build information is : ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ === Build Information === Version : 6.6.3 Build target : x86_64_linux_intel11.1 Build date : 20110602 === Compiler Suite === C compiler : gnu4.1 CFLAGS : -m64 -g -O2 C++ compiler : gnu4.1 CXXFL...

Dear Matthieu, according to your suggestion, i try again. The information of my job is:the cell has 43 atoms,and the band is 201. first ,i use ecut = 50.0 and it really need larger memory. howerver, even change ecut to 1.0,it still stop. check logfile, i get: ========================================...

I also meet this problem. I have publised a post which gives detailed information about my problem. Hi,Boris! Have you solved this problem. Could you tell me how you deal with this problem? Dear Matthieu,I have use your suggention, however,it doesn't work. I also use ifort to compile abinit. The ver...

Hi,Can someone help me?! Our group recently buy a parallel computer, which has 18 nodes with 216 cores(except the management node,node 19).This machine is the product of Dawning Company of China. It uses intel cpu,xeon x5660,2.8GHz. I have compiled abinit6.6.3 sucesefully on this meachine. The confi...

I will have a try!

Hi,Matthieu! in your post,you said that " even if the potentials are ok, they may be generating a breaking of the acoustic sum rule ". But how i could know a potential breaking the acoustic sum rule? If i generate a pseudopotential by OPIUM, Can i know whether the potential breaking the ac...

thinks! Simon! i will try your suggestion. As for kptopt, in abinit manual. 1=> rely on ngkpt or kptrlatt, as well as on nshiftk and shiftk to set up the k points. Take fully into account the symmetry to generate the k points in the Irreducible Brillouin Zone only. (This is the usual mode for GS cal...

the log file is :

i want to caculate phonon spectrum of Ni. frist ,i do structure optimization. the input file is: Ni_structureOptimize.in and acell is : 6.7331398197E+00 The value give by literature:Andera Dal Corso,Stefano de Gironcoli,Phy.R.B,62(273-277),is 6.65. (6.73-6.65)/6.65=1.20% Not very good. I use value 6...

think you for your replay!

the example I had tried is :si.in, si.files and si.pspnc.
It stopped at the first iteration and i had to kill it.

Hi! when i tried to use the new abinit 6.02 to do some test calculation, i found that it stopped at the first iteration. i don't know why. my configure option is : --enable-mpi="yes" --enable-mpi-io="yes" --with-mpi-prefix="/opt/openmpi"; The mpi i have used is openmpi ...

hi, I had successfully compiled the new abinit, but when I tried to compute something by abinit 6. it turned out to be very slowly. I don't know why. my configure option is : --enable-mpi="yes" --enable-mpi-io="yes" --with-mpi-prefix="/opt/openmpi"; The mpi i have used ...

Hey, i want to link abinit to Vsim.
i don't know how to do?
Can someone tell me how to do?
thanks!
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