How to link wannier lib with abinit

option, parallelism,...

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qnclqq
Posts: 4
Joined: Tue Jan 10, 2017 9:49 am

How to link wannier lib with abinit

Post by qnclqq » Tue Jan 10, 2017 10:08 am

Hi everyone,

I try to go through the tutorial of wannier, so I compiled wannier90-2.0.1 and then recomplied abinit.
I used configure command as follows:

Code: Select all

./configure \
--enable-wannier90 \
--with-wannier90-libs="-L/home/lrl/Desktop/wannier/wannier90-2.0.1/libwannier.a" \
--enable-mpi=yes --enable-mpi-io FC=mpif90 CC=mpicc

But as-maked abinit did not support wanner90, with error "prtwant==2 is only relevant if wannier90 library is linked Action: check compilation options".
I searched the installation file and forum to find some related topics, but none could tell me how to configure with details.

Another question is what should I install before abinit, I use

Code: Select all

 apt-get install openmpi-bin openmpi-common libopenmpi-dev libfftw3-mpi-dev liblapack-dev libxc-dev 

What else should I install to make abinit better? The config-log told me that my pthon can not be used, will this be harmful?

I am looking forward someone will reply.
Rulin Liu
Email: rl_liu@nudt.edu.cn
Affiliation: College of computer, Nudt, Changsha, China

User avatar
admin
Site Admin
Posts: 33
Joined: Thu Sep 17, 2009 9:49 am

Re: How to link wannier lib with abinit

Post by admin » Tue Jan 10, 2017 9:27 pm

Hi

perhaps a problem of syntax...

try

Code: Select all

./configure \
--with-wannier90-libs="-L/home/lrl/Desktop/wannier/wannier90-2.0.1  -lwannier" \
--enable-mpi=yes --enable-mpi-io FC=mpif90 CC=mpicc


or

Code: Select all

./configure \
--with-wannier90-libs="/home/lrl/Desktop/wannier/wannier90-2.0.1/libwannier.a" \
--enable-mpi=yes --enable-mpi-io FC=mpif90 CC=mpicc


and check the config.log if support of wannier90 is ok

qnclqq
Posts: 4
Joined: Tue Jan 10, 2017 9:49 am

Re: How to link wannier lib with abinit

Post by qnclqq » Wed Jan 11, 2017 8:19 am

Dear admin,

Thanks for your reply. I tried both syntaxs, but they did not work.

Finally, I use the following parameter in configure

Code: Select all

--with-dft-flavor=wannier90 

Abinit automatically downloaded and installed wannier-2.0.1.1. Everything seems OK now.

Rulin Liu


admin wrote:Hi

perhaps a problem of syntax...

try

Code: Select all

./configure \
--with-wannier90-libs="-L/home/lrl/Desktop/wannier/wannier90-2.0.1  -lwannier" \
--enable-mpi=yes --enable-mpi-io FC=mpif90 CC=mpicc


or

Code: Select all

./configure \
--with-wannier90-libs="/home/lrl/Desktop/wannier/wannier90-2.0.1/libwannier.a" \
--enable-mpi=yes --enable-mpi-io FC=mpif90 CC=mpicc


and check the config.log if support of wannier90 is ok
Email: rl_liu@nudt.edu.cn
Affiliation: College of computer, Nudt, Changsha, China

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