ABINIT Discussion Forums

Can any one help me how to set up a supercell for ABINIT calculations. I tried number of softwares. Want to setup supercell for graphene. In particular I am perplexed by the dimensions of the supercell and atomic coordinates. Certainly they are co-related but how. How to define the cell dimensions a...

Dear Mr. Alain,

Good Morning.

Thanks for the lightening fast reply.
Yeah, the execution of ABINIT stalls immediately after startup.
With respect to the "firewall" popup, strangely it DID N'T appear.
Will try out again with firewall disabled. Hopefully this may work.

Rgds
Deepak

Dear Mr. Alain, After a break I am again here. Now I tried to run abinit 6.2.3 binaries with window 7 and with quad core xeon 3440 processors. The error is "Fatal error in MPI_Barrier: Other MPI error, error stack MPI barrier (362)" and others. Can you kindly let me know what could have go...

Dear Mr. Alain, This time everything worked fine. Thank you for the detailed guidance and in-time prompt help. The only missing thing was that "mpiexec.exe -np 2 .\abinit.exe <"t_kpt+spin.files"> t_kpt+spin.log", wherein I replaced abinit.exe by .\abinit.exe. Thank you once again...

Hi Mr. Alain, I really appreciate your inputs and help that to very promptly. You indicated that "I statically linked the MPICH2 library to the Abinit executable so you only need the (provided) mpiexec parallel launcher (it's the "gforker" version i.e. launches local threads only)&quo...

Thanks Mr. Alain.
Is it that I will need admin privileges or mpich or any thing else in addition to Abinit binaries?
I almost followed the same scheme as indicated by you.
I will try it out again.

Anyway thanks for the prompt reply.

With warm regards
Deepak

Dear Mr. Alain Hello again, I tried to run the Abinit 6.2.3 binaries for windows on a core 2 duo intel processor. At this point of time I used the syntax "mpiexec -np 2 abinit.exe <t1x.files >log" This followed by error "Error in system call mpiexec: No such file or directory mpiexec ...

Dear Mr. Alain, Good Evening. Thanks for the prompt reply. I suspected the same. I used P-4 processor for said calculations, which (as you rightly pointed out) might have caused the problem. I would be trying out the intel core-2 duo processor in a short while. Thank you once again. With warm regard...

Hello, This is with regard to the new Abinit 6.2.3 binaries for windows. I am facing the following problem whenever I try to run abinit.exe. 3 [main] abinit 792 exception: :handle: Exception: STATUS_ILLEGAL_INSTRUCTION 643 [main] abinit 792 open_stackdumpfile: Dumping stack trace to abinit.exe.stack...

Thanks Sir,

Things are working very fine now.
I simply didn't gave attention to this (non-trivial) < >, as I am not a s/w expert.

Thanks again.

Hi everybody. Can any one tell me how to install abinit under windows? I've the executables for windows. After extraction from the zipped file, I placed them in abinit folder. However I am not able to run a single test. Once I start the abinis.exe t11.in, it asks for input, output, ... and then the ...

Hi everybody, I am new to abinit. I have little or no experience of compiling/configuring any software. Need to understand how to compile abinit on windows and also on linux OS. I am finding it difficult to follow the details given in help file, particularly exactly what are the dependencies for ins...