ABINIT Discussion Forums

Hello everybody,

can somebody suggest my how can I extract spin-orbit coupling parameter by first principles??
Can somebody suggest me strategy or technique already developed in ABNIT?

Best
Carmine

You are right. It was a problem of the old version of ABINIT.

thanks
Carmine

Hi

You find a DOS negative, but the negative value of the DOS is very small.
If the DOS was large, then you must pay attention because it is possible that you have a problem.
You can neglect this WARNING.

Best
Carmine

Hello Everybody, I found this problem running Abinit 6-2-3 : forrtl: severe (173): A pointer passed to DEALLOCATE points to an array that cannot be deallocated How can I solve this problem? what I must change in the compilation of the code? If I move to the new versions is it possible that this erro...

Dear all, I found a NaN in my output. This is my ouput. symlatt : the Bravais lattice is tI (body-centered tetragonal) En ingeo = 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 4.940656458412465E-324 0.000000000000000E+000 NaN 0.000000000000000E+000 0.000000000000000E+000 0.000...

Thanks Prof. Zwanziger

Best
Carmine

Thanks

Carmine

Hello everybody, I am studying KCrF3 using LSDA+PAW. I had good results and now want to use LDA+U, but the basis set is not complete. The Density of state PW is very very different form the Density of state of the PS for all the atoms. How can I do to solve this problem? Can I start from actual PAW ...

Thank you for the reply. I used the option source /usr/local/intel/current/bin/ifortvars.sh intel64 ./configure --enable-mpi="yes" --with-mpi-prefix="/usr/local/mpi/bin" --enable-64bit-flags="yes" but I have a bigger problem, because I dont'have gcc 4.2. and I found the...

Dear All, I am trying to install abinit on Centos 5.5 machine. I used: source /usr/local/intel/current/bin/ifortvars.sh intel64 export FC=mpif90 export CC=mpicc ./configure --enable-mpi="yes" --enable-64bit-flags="yes" make I had this only Warning configure: WARNING: MPI runner m...

Dear Henrik, on my cluster there is ABINIT with GNU compiler and ABINIT with INTEL compiler. .Version 6.0.4 of ABINIT .(MPI version, prepared for a x86_64_linux_gnu4.4 computer) .Version 6.0.4 of ABINIT .(MPI version, prepared for a x86_64_linux_intel10.1 computer) When I run the job with GNU compil...

Thank you very much

Carmine

Hello everybody, I am studying Sr3Ru2O7. If I study an undistorted system with 12 atom, I havo no problem. When I study Sr3Ru2O7 with primitive cell where natom=48, It happen xred 2.4999959214E-01 2.4999944704E-01 -1.8637646292E-01 7.5000040786E-01 7.4999944704E-01 -1.8637646292E-01 7.4999982848E-01...