ABINIT Discussion Forums

Thank you for the reply.

Sorry for not uploading the input file.

My previous run didn't work out.

I have attached input, log and submit file.

Could you please suggest me what's the issue in input file?

Thank you

Dear Ebousquet,

Thank you for the reply. I have sent the job of relaxing 100 atoms for 10.5 hours for a given 512 cores in supercomputer and waiting for the result.

Cheers,
Suman

Thank you for the reply and I will work on that.

Hi abinit users,

I was able to sort out the issue on my own.
Thank you

Really apologized for the late reply as I saw your reply today. My system is monolayer alpha In2Se3 which has predominant out of plane polarization. Actually I calculated Polarization based on Berry phase calculation provided in abinit website in the link[ https://docs.abinit.org/topics/Berry/]. The...

Dear users, I was trying to calculate elastic constants and piezoelectric coefficients for AlAs as per abinit website given in the link (https://docs.abinit.org/tutorial/elastic/). 1. No issue in the ground-state geometry of (hypothetical) wurtzite AlAs 2. No issue in response-function calculations ...

Hello abinit users, I was trying to dope monolayer GeSe with Sulphur atoms, relax it. I have 100 atoms. But, I got an error saying --- !ERROR src_file: m_gstate.F90 src_line: 716 mpi_rank: 28 message: | out of memory in cg ... I believe this error is due to the account of more number of atoms than A...

Thank you for the reply.
I will go through the link.

Hi abinit users, I am trying to calculate polarization of monolayer In2Se3. It has predominant out of plane polarization, my vacuum is along z axis and z is out of plane in my setup. The output file shows that polarization along x and y is greater than along z but it shouldn't be and I don't know ho...

Hi,
Does abinit calculate out of plane polarization?
Thank you

Hi abinit users, I was trying to relax monolayer of In2Se3. The output file shows that the reduced relax coordinates are far off from the one in input files. Could you please figure out my error in my input files? lattice parameters and reduced coordinates are as follows rprim 6.5887536421 3.8040186...

Hi abinit users,

I am trying to relax coordinates for monolayer In2Se3.
The output file turns out that there is no change in x and y coordinates but significant change in z coordinates.
Could you please help me to fix this issue?
Thank you

Suman

Hello abinit users, I am trying to relax structure of monolayer In2Se3. It turns out that output file shows weird result which means x an y coordinates of ions doesn't change but z coordinates has weird result. But relaxation shouldn't produce such weird result. The input file is as follows optcell ...