Search found 15 matches

by cespejo
Thu Sep 13, 2018 2:51 pm
Forum: Input file
Topic: Availability of vdW-DF1/2 functionals
Replies: 10
Views: 4125

Re: Availability of vdW-DF1/2 functionals

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
by cespejo
Wed Jun 06, 2018 6:37 pm
Forum: Ground state
Topic: Bug? Trying to use B3LYP
Replies: 3
Views: 1439

Re: Bug? Trying to use B3LYP

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.
by cespejo
Mon May 28, 2018 9:25 pm
Forum: Ground state
Topic: Bug? Trying to use B3LYP
Replies: 3
Views: 1439

Re: Bug? Trying to use B3LYP

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 #############################...
by cespejo
Fri May 04, 2018 6:28 pm
Forum: Ground state
Topic: VDW: option 7 No 3rd body interaction???
Replies: 1
Views: 1438

Re: VDW: option 7 No 3rd body interaction???

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...
by cespejo
Tue Apr 24, 2018 11:32 pm
Forum: Ground state
Topic: BUG: vdw_xc does not do anything abinit 8.6.1 (and earlier?)
Replies: 3
Views: 1673

Re: BUG: vdw_xc does not do anything abinit 8.6.1 (and earli

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.
by cespejo
Sat Sep 10, 2016 9:49 am
Forum: Testing and Documentation
Topic: error in m_paw_dmft
Replies: 4
Views: 5783

Re: error in m_paw_dmft

Hi Fileti and Bernard, thanks for the workaround! I just found the same problem today and the solution is working for me too...
by cespejo
Fri Aug 19, 2016 6:50 pm
Forum: Pseudopotentials and PAW datasets
Topic: Pseudopotentials for describing noncovalent interactions
Replies: 1
Views: 1813

Re: Pseudopotentials for describing noncovalent interactions

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. ...
by cespejo
Mon Oct 25, 2010 11:19 pm
Forum: Configuration
Topic: Compiling Abinit 6.4.1 in HPC cluster CentOS
Replies: 11
Views: 4348

Re: Compiling Abinit 6.4.1 in HPC cluster CentOS

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

Camilo.
by cespejo
Mon Oct 25, 2010 6:23 pm
Forum: Configuration
Topic: Compiling Abinit 6.4.1 in HPC cluster CentOS
Replies: 11
Views: 4348

Re: Compiling Abinit 6.4.1 in HPC cluster CentOS

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.
by cespejo
Thu Oct 21, 2010 8:47 pm
Forum: Configuration
Topic: Compiling Abinit 6.4.1 in HPC cluster CentOS
Replies: 11
Views: 4348

Re: Compiling Abinit 6.4.1 in HPC cluster CentOS

Thanks Yann. However, the problem persists working with ifort 11.1
Cheers.
Camilo.
by cespejo
Thu Oct 21, 2010 6:09 pm
Forum: Configuration
Topic: Compiling Abinit 6.4.1 in HPC cluster CentOS
Replies: 11
Views: 4348

Re: Compiling Abinit 6.4.1 in HPC cluster CentOS

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...
by cespejo
Wed Oct 20, 2010 8:14 pm
Forum: Configuration
Topic: Compiling Abinit 6.4.1 in HPC cluster CentOS
Replies: 11
Views: 4348

Re: Compiling Abinit 6.4.1 in HPC cluster CentOS

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...
by cespejo
Wed Oct 20, 2010 6:56 am
Forum: Configuration
Topic: Compiling Abinit 6.4.1 in HPC cluster CentOS
Replies: 11
Views: 4348

Compiling Abinit 6.4.1 in HPC cluster CentOS

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...
by cespejo
Mon Mar 01, 2010 6:23 pm
Forum: Input file
Topic: correlation default with ETSF XC lib
Replies: 2
Views: 1444

Re: correlation default with ETSF XC lib

Thanks Micael!

Camilo
by cespejo
Fri Feb 26, 2010 8:34 pm
Forum: Input file
Topic: correlation default with ETSF XC lib
Replies: 2
Views: 1444

correlation default with ETSF XC lib

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.