Tutorial on optical properties  [SOLVED]

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Tutorial on optical properties  [SOLVED]

Postby wwlphys » Sat May 25, 2019 3:43 am

Hi, I run abinit with this input file. When I set ndtset to 3, it went well. The log file is attached (1.out). Then I removed all the output files and set ndtset to 4, it terminated abnormally. The log file is attached (2.out). What is wrong with the fourth dataset?
Attachments
toptic_1.in
(3.7 KiB) Downloaded 19 times
1.out
(137.25 KiB) Downloaded 16 times
2.out
(178.73 KiB) Downloaded 16 times
wwlphys
 
Posts: 2
Joined: Fri May 24, 2019 2:23 pm

Re: Tutorial on optical properties

Postby wwlphys » Sat Jun 01, 2019 8:28 am

It is because abinit was not well compiled. netcdf is indispensable.

./configure --prefix=/public/app/abinit8.10.2 CC=mpicc CXX=mpicxx FC=mpif90 --with-atompaw-bins=/public/app/atompaw.4.1.0.5/bin --with-atompaw-libs="-L/public/app/atompaw.4.1.0.5/lib" --with-fft-flavor=fftw3 --with-fft-incs="-I/public/lib64/fftw3.3.6.openmpi/include" --with-fft-libs="-L/public/lib64/fftw3.3.6.openmpi/lib -lfftw3 -lfftw3f" --with-libxc-incs="-I/public/lib64/libxc4.2.3/include" --with-libxc-libs="-L/public/lib64/libxc4.2.3/lib -lxc -lxcf03 -lxcf90" --with-wannier90-bins=/public/app/wannier90.3.0.0 --with-bigdft-incs="-I/public/app/bigdft1.8.3/install/include" --with-bigdft-libs="-L/public/app/bigdft1.8.3/install/lib -labinit -lbigdft-1 -lCheSS -ldicts -lfmalloc-1 -lfutile-1 -lGaIn -lPSolver-1 -lxc -lxcf90 -lyaml-0 -lyaml" --enable-mpi with_netcdf_libs="-L/public/lib64/netcdf.fortran.4.7.0.openmpi/lib -L/public/lib64/netcdf.c.4.7.0.openmpi/lib -lnetcdf -lnetcdff -lh5bzip2 -L/public/lib64/hdf5.1.10.5.openmpi/lib -lhdf5_fortran -lhdf5_hl -lhdf5" with_netcdf_incs="-I/public/lib64/netcdf.fortran.4.7.0.openmpi/include -I/public/lib64/netcdf.c.4.7.0.openmpi/include -I/public/lib64/hdf5.1.10.5.openmpi/include" with_trio_flavor=netcdf --with-math-libs="-L/public/lib64/gsl2.0/lib" --with-dft-flavor=libxc --with-linalg-flavor=mkl

This works.
wwlphys
 
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Joined: Fri May 24, 2019 2:23 pm


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