Search found 16 matches

by Janpreet Sidhu
Mon Aug 29, 2016 11:34 am
Forum: Link to other codes
Topic: Boltztrap-STOP error in factorization
Replies: 0
Views: 4244

Boltztrap-STOP error in factorization

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 #...
by Janpreet Sidhu
Sat Dec 19, 2015 5:33 am
Forum: Ground state
Topic: Molecular Dynamics Restart error
Replies: 0
Views: 1799

Molecular Dynamics Restart error

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...
by Janpreet Sidhu
Sat Jun 06, 2015 7:24 am
Forum: Configuring and compiling ABINIT
Topic: Upgrade to Abinit-7.10.4 (MPI error) [SOLVED]
Replies: 5
Views: 6308

Re: Upgrade to Abinit-7.10.4 (MPI error) [SOLVED]

Thanks Jordan
using atlas problem get solved.

Janpreet
by Janpreet Sidhu
Thu Jun 04, 2015 2:54 pm
Forum: Configuring and compiling ABINIT
Topic: Upgrade to Abinit-7.10.4 (MPI error) [SOLVED]
Replies: 5
Views: 6308

Re: Upgrade to Abinit-7.10.4 (MPI error) [SOLVED]

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-...
by Janpreet Sidhu
Sun Apr 19, 2015 8:31 pm
Forum: Configuring and compiling ABINIT
Topic: Upgrade to Abinit-7.10.4 (MPI error) [SOLVED]
Replies: 5
Views: 6308

Upgrade to Abinit-7.10.4 (MPI error) [SOLVED]

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...
by Janpreet Sidhu
Wed Oct 15, 2014 12:42 pm
Forum: Many-body perturbation theory
Topic: Bethe-Salpeter calculations (Segmentation fault)
Replies: 1
Views: 4183

Bethe-Salpeter calculations (Segmentation fault)

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 ...
by Janpreet Sidhu
Thu Jun 19, 2014 1:17 pm
Forum: Ground state
Topic: Structure optimization Problem
Replies: 0
Views: 1824

Structure optimization Problem

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...
by Janpreet Sidhu
Sat May 24, 2014 4:02 pm
Forum: Other tools and postprocessing in ABINIT
Topic: Problem in conducti [SOLVED]
Replies: 1
Views: 3766

Problem in conducti [SOLVED]

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...
by Janpreet Sidhu
Wed Jan 08, 2014 12:22 pm
Forum: Other tools and postprocessing in ABINIT
Topic: lone pair states using PDOS
Replies: 1
Views: 2724

lone pair states using PDOS

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...
by Janpreet Sidhu
Thu May 02, 2013 8:22 am
Forum: Configuring and compiling ABINIT
Topic: config parallel abinit with intel fortran compiler [SOLVED]
Replies: 11
Views: 11338

[Solved] configuring parallel abinit with intel fortran comp [SOLVED]

hii to all
Belated Thanks to all :)
finally abinit get installed

Janpreet
by Janpreet Sidhu
Thu May 02, 2013 6:26 am
Forum: Configuring and compiling ABINIT
Topic: job submission on HPC [SOLVED]
Replies: 1
Views: 3746

job submission on HPC [SOLVED]

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...
by Janpreet Sidhu
Tue Apr 23, 2013 8:53 am
Forum: Configuring and compiling ABINIT
Topic: config parallel abinit with intel fortran compiler [SOLVED]
Replies: 11
Views: 11338

Re: configuring parallel abinit with intel fortran compiler [SOLVED]

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...
by Janpreet Sidhu
Mon Apr 22, 2013 3:47 pm
Forum: Configuring and compiling ABINIT
Topic: config parallel abinit with intel fortran compiler [SOLVED]
Replies: 11
Views: 11338

Re: configuring parallel abinit with intel fortran compiler [SOLVED]

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 -...
by Janpreet Sidhu
Mon Apr 22, 2013 9:25 am
Forum: Configuring and compiling ABINIT
Topic: config parallel abinit with intel fortran compiler [SOLVED]
Replies: 11
Views: 11338

Re: configuring parallel abinit with intel fortran compiler [SOLVED]

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...
by Janpreet Sidhu
Mon Apr 22, 2013 8:19 am
Forum: Configuring and compiling ABINIT
Topic: config parallel abinit with intel fortran compiler [SOLVED]
Replies: 11
Views: 11338

Re: configuring parallel abinit with intel fortran compiler [SOLVED]

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...
by Janpreet Sidhu
Sat Apr 20, 2013 3:23 pm
Forum: Configuring and compiling ABINIT
Topic: config parallel abinit with intel fortran compiler [SOLVED]
Replies: 11
Views: 11338

config parallel abinit with intel fortran compiler [SOLVED]

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/...