ABINIT Discussion Forums

Respected Sir, and Dear Abinit users, Here we are facing the problem regarding the slow calculation to compute phonon dispersion. for saving the core memory and fast calculation we need to apply mkmem, mkqmem, and mk1mem, but as we are including this flags in the input file code stops to calculate a...

Respected Sir, Greeting !!! We have sort out the problem We are running the executables from external hard disk mounted on HPC cluster and abinit not running from there. While the abinit running well from the home directory.However we need to run compulsory abinit from the mounted external hard disk...

Respected Sir, Thank you very much for kind and valuable suggestion. In fact we first do this kind of small calculation for testing purpose. I have also tried to run simple file and having the problem to run the executable in paralleel. The error extracted from the error file is given as below *****...

Respected Sir, Thank you very much for kind reply here we are using the openmpi 1.3.3 and my input file is given below. input file ********************************** #Set 1 : ground state self-consistency ndtset 31 #self-consistency getwfk1 0 # Cancel default kptopt1 1 # Automatic generation of k po...

Respected Sir and abinit users, Greetings We have successfully compiled the abinit-6.12.2 and abinit-6.12.3 on HPC supercomputing cluster in parallel, However when we are running the code its gives the below error. we have discussed this error with administrator also but this has yet not been resolv...

Dear Abinit Users we are trying to get Phonon dispersion for NiAs type structure having space group 194. we are getting the frequency at gamma points as below. ############################################################# Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000 Phonon ener...

Respected Sir,
Matthieu, Thank you very much for kind reply..
I got the complete final run by anaddb code the error was in the selection of q-points
Thanks once again to point out my mistake.

Dear Abinit Users, Good Mornings to all... I have performed the tutorial for electron phonon coupling constants... It works well..and got the results...for coupling constants... in this tutorial it contains natom=1, But when we applied for two atom systems...it...works well up to step 3 (Extraction ...