ABINIT Discussion Forums

Hello Im using Abinit Code for band structure calculations. To calculate transport properties using Boltztrap code, i have printed input files for Boltztrap code using following input in Abinit: #defination of k -point grid kptopt1 4 ngkpt1 6 6 2 prtden1 1 toldfe1 5.0d-7 #Dataset 2 : prtbltztrp2 1 #...

Hello I'm doing isothermal MD (ionmov 13) in abinit. When i restart same calculation using defined variable restartxf -1 , Job restarts successfully, but the atomic coordinates get changed too much. also the next scf step does converge. When i checked the .log file, the found : ---SELF-CONSISTENT-FI...

Thanks Jordan
using atlas problem get solved.

Janpreet

Thanks for replies. No upgrade to GCC compilers on cluster ( requested to administrator). I tried again and compiled succesfully using .ac file given below: prefix="/home/gurinder/abinit_8" enable_mpi="yes" enable_mpi_io="yes" with_mpi_prefix="/home/gurinder/mpich-...

Hello i had compiled abinit-7.0.5 two year ago successfully on cluster (MPI version, prepared for a x86_64_linux_intel13.1 computer). Now i need to upgrade to Abinit-7.10.4. But during installation ,following same steps as previous, getting MPI error. .ac file contains: prefix="/home/gurinder/a...

Hello everyone I am following tutorial http://www.abinit.org/documentation/helpfiles/for-v7.8/tutorial/lesson_bse.html to plot dielectric fuction. there are two input files i.e. tbs_1.in and tbs_2.in. i have already calculted these resutls using 9 atoms. Now i am calculating dielectric function for ...

Hello I want to optimize the FCC structure of 58 atoms using GGA (PBE) pseudopotential. But the structure is not relaxed after 43 iteration of geometry optimization. The input file for kpoint convergence is attached. I am confused when i check log file. I checked : at Broyd/MD step 11, gradients hav...

Hello I am trying to find optical conductivity. I am following http://forum.abinit.org/viewtopic.php?f=10&t=565 . But when i try conducti < cond.in i got error: Please, give the name of the data file ... The name of the data file is : 1 At line 97 of file conducti.F90 (unit = 15, file = '1') For...

hello abinit users we are working on Tellurium based alloys using abinit package. I have plotted partial density of states of Tellurium atom. it is known that Te has lone pair states. my question is that is there any method to find out the lone pair states in the partial density of states of Te near...

hii to all
Belated Thanks to all
finally abinit get installed

Janpreet

Hi I have installed abinit in parallel on hpc. And it works good in interactive run . But when i try to submit job using "qsub" i got error. I make abinit.sh file for qsub. abinit.sh : #!/bin/bash #$ -cwd -V #$ -pe mpich 1 /home/gurinder/mpich-install/bin/mpirun -n 16 ../../abinit/abinit-7...

Hi again, Please, look at the last messages in my topic viewtopic.php?f=3&t=2071 And you will find out the solution. Tuan. Hi Tuan thanks again Now i do as: export FC=ifort export PATH=/home/gurinder/mpich-install/bin:$PATH export LD_LIBRARY_PATH=/home/gurinder/mpich-install/lib:$LD_LIBRARY_PAT...

Hi Pouillon thanks when i configure with --with-mpi-level=1 this solve above problem but there is again error : /home/gurinder/abinit/abinit-7.0.5/config/wrappers/wrap-mpifc -DHAVE_CONFIG_H -I. -I../.. -I../../src/incs -I../../src/incs -I/home/gurinder/abinit/abinit-7.0.5/fallbacks/exports/include -...

Hi Janpreet Sidhu, The error "HAVE_MPI1 and HAVE_MPI2 are both undefined" occurs when there is a conflict between "built-in" (that is those came in your Linux distribution) and installed by you libraries, I guess. It happens also during unsuccessfully repeated installation effor...

Your config.log shows that the MPI library had not been detected correctly. Use an MPI library compiled with ifort if you want to compile abinit with ifort. Note, moreover, that with_mpi_prefix should point to the installation directory of the MPI library, not to the bin dir. hi Gmatteo thanks i ch...

hi I am trying to install on HPCC with config: 1 Sun* Fire X4270 with Intel Xeon Nehalam* processors with total 16 cores, Intel® Fortran Composer XE 2013 for Linux I used 1) export FC=ifort 2) export PATH=/usr/lib64/openmpi/1.2.7-gcc/bin/:$PATH 3) export LD_LIBRARY_PATH=/usr/lib64/openmpi/1.2.7-gcc/...