ABINIT Discussion Forums

Dear All, I just came across ABIPY package. I have downloaded it and tried opening its doc files. But it's giving me errors even after installing sphinx. Please tell me how to use ABIPY?? What all I can do with it? I searched internet but could not find any convincing documentation. Is it for making...

Dear Friends, I am new to ABINIT and am really struggling to understand how to add desired number of atoms or making a supercell in ABINIT. Also it becomes complicated if I wish to study doping effects of Graphene. I just fail to visualize how should I make the input file. I would be grateful to all...

Dear Sir, Before opening this new topic, I searched on the same forum for this question, but could not understand the answer to it. Please tell me if I have a sample say a 10 X 10 Angs. Graphene sheet (unsaturated), then how should I add its supercell to ABINIT i/p file. I know how to shrink it to p...

Dear Sir, I tried doing the below: typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 But...

Dear Sir, I am trying to run calculations on a Graphene sheet of say 128 atoms (Please find attached the sample file). Its dimensions are 8 X 8 Angstroms. I am making it in Avogadro and adding vacuum of 5 Ang. My ABINIT installed correctly. But while running the program, I get this error: --- !ERROR...

Dear Sir, I am installing ABINIT-7.6.1 with the following command: ./configure --enable-mpi --enable-openmp --enable-mpi-fft --enable-mpi-io --enable-mpi-trace --with-mpi-prefix=/usr/lib/mpich-3.0.4 --enable-libxc=yes --enable-linalg=yes --enable-netcdf=yes --enable-wannier90=yes --enable-atompaw=ye...

Dear Sir,
I wish to know how should I go about finding I-V characteristics of a system: electrode-sample-electrode; using ABINIT-7.6.1? I want the relation between current and Bias voltage. Please help.

Dear Pouillon Sir, I apologize for asking same question in two threads. Regarding my question, I am happy to inform you that I have succeeded in compiling the ABINIT-7.6.1 parallel build. The problem seemed to be with the MPICH, OPENMPI installed using the Synaptic manager. I could not get them work...

Dear Pouillon Sir, I apologize for asking same question in two threads. Regarding my question, I am happy to inform you that I have succeeded in compiling the ABINIT-7.6.1 parallel build. The problem seemed to be with the MPICH, OPENMPI installed using the Synaptic manager. I could not get them work...

Dear Sir, I am attaching the config.log file here. The following error creeps in: required = MPI_THREAD_SINGLE 1 Error: Symbol 'mpi_thread_single' at (1) has no IMPLICIT type make[3]: *** [m_xmpi.o] Error 1 make[3]: Leaving directory `/usr/local/lib/abinit-7.6.1/src/12_hide_mpi' make[2]: *** [all-re...

Dear Sir, My system had crashed when I Was trying to enable GPU support for ABINIT.. I installed a wrong driver. Now I have started afresh and installing ABINIT 7.6.1. Please find the config.log file and also the MAKE ERROR file. Sir, as per your guidance I successfully passed over the configuration...

Dear Sir, I was installing Parallel (SMP) version of ABINIT-7.4.3. I finished the installation with the following error. I am providing the config.log file too. Please help me. I am new to ABINIT. ============================================================================== === Multicore architectu...

Dear All, I am new to ABINIT on Linux. I installed the version 7.4.3. using PARALLEL BUILDS.. <n>=4 was used. I am getting the following error: ============================================================================== === Multicore architecture support === ======================================...