ABINIT Discussion Forums

Hi Ron, I hope that vdW-DF1/2 functionals will be working for the start of the 8.11.1 version. This is in one month.
Cheers,

Camilo

Hi, well it seems that support for hybrid functionals was active only with PAWs, however in the last version of Abinit hybrid functionals now work with NC pseudos.
Plase check these tests: libxc[68-74]
Cheers,

Camilo.

Hello Andrew and Eric, I'm just getting the same behaviour. I know that for hybrid functionals like B3LYP one needs to run a GGA calculation previous to the B3LYP, here is my input file: # Ethanol6-Water ######################################################### ndtset 2 #############################...

Dear JB, DFT-D1, DFT-D2 and DFT-D3 stands for different versions of the so called Grimme method to include van der Waals eenrgies in DFT. In DFT-D3 a three-body term can be included (however, this is not reason why it is called DFT-D3). In the literature, people have used the denomination DFT-D3 bot...

Dear recohen, vdW-DF functionals are not fully operational yet. In the new Abinit version there will be an error message when vdw_xc = 1,2. This will be so until the implementation is completed and debugged, hopefully in a couple of months. Sorry for the inconvenience.

Hi Fileti and Bernard, thanks for the workaround! I just found the same problem today and the solution is working for me too...

Dear Seba, Most of the methods for including dispersion in DFT rely on GGA type functionals (vdW-WF, vdW-DF or DFT-D), and the pseudos should be consistent with this. However, there are some proposals for including dispersion directly in the pseudos, i.e. DCACP, which must be generated accordingly. ...

Thanks a lot Zhenhua! It compiled cleanly with gcc after, as Yann said, adjusting CFLAGS as you suggested

Camilo.

Thanks Yann, certainly it is the problem, we have not the icc compiler!
So, neither the mpi-gcc nor the mpi-intel work due to different reasons (gcc version on one hand and lack of icc on the other)
I'm updating the gcc compilers now
Cheers,
Camilo.

Thanks Yann. However, the problem persists working with ifort 11.1
Cheers.
Camilo.

Dear Alain, It was compiled without complains, and here is the execution log: mpirun -hostfile ./myhosts -np 4 a.out Process 1 on node001 out of 4 Process 3 on node001 out of 4 Process 0 on node001 out of 4 Process 2 on node001 out of 4 So I think that the mpi and c compiler are working. PD. wow now...

Dear Alain, Thanks! I've done what you suggested for the configuration. Also In my .bashrc I source the ifortvars.sh and export Paths and set library paths also. However I'm getting the same problem: although using --with-mpi-prefix the correct compilers are chosen, there is the same list of warning...

Dear Abiniters, I'm getting the following problem at configure on several compilers and parallel environments: (1) the compilers: intel 11.1, gfortran 4.1.2 (1') parallel environments: mvapich-intel, openmpi-gcc (2) the architecture: 64 bit, HPC SMP cluster. (CentOS 5) (3) The problem occur compilin...

Thanks Micael!

Camilo

Dear all,

Someone knows what is the correlation default in the case you choose by hand an exchange only functional, like: ixc -102 ?
Thanks.

Camilo.