ABINIT Discussion Forums

Dear jzwanzig,
many thanks for the suggestion.
I will read that article.
Best regards,
Mauro.

Dear jzwanzig and JEJohns, thanks a lot for the explanations. I also suspect that hybrid functionals are not code for ground states. Moreover I tried to use Atompaw to generate PAW based on hybrid functionals, but also on that case the hybrids are not code and the libxc support is not complete. I'm ...

Dear jzwanzig, thanks a lot for the explanation. My main problem is that when I try to use ixc=-406 for PBE0 or ixc=-402 for B3LYP the code crashes and exit. I'm using NC pseudopotentials. Is this behaviour related to the fact that the code cannot perform ground state calculations with LIBXC hybrid ...

Dear all, I've searched the forum with no results. I hope this argument was not already covered. I'd like to use Abinit with the B3LYP and PBE0 hybrid functionals. My question is: are they implemented only for PAW or also for NC pseudopotentials? Moreover, should I simply put ixc -403 for B3LYP? Not...

Dear all, according to my experience that part of the code is still to be considered not stable: I got segmentation fault errors trying to determine U (and J) for FeO, Fe2O3 and LiFePO4. Moreover I'm not sure that you can compare data obtained using Abinit and QE because the two implementatons could...

... Abinit starts smoothly and then crashes (segmentation fault) during the first SCF iteration with the following message: ITER STEP NUMBER 1 vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 1 **** In vtorho for isppol= 1 -P-0000 fxphas : BUG - -P-0000 The eigenvector number 1 has zer...

... then I've broken the symmetry (from nsym 8 to 2) substituting the fisrt Fe atoms with another species. The symrel obtained were inserted in the new input file and the WFK from the first run was used to as a starting wave function: ---- same as input 1 ----- #DFT+U usepawu 1 # 1 at lim dble cnt /...

Dear all, I'm trying to determine the U parameter for ferromagnetic FePO4 using the linear response approach described in the relative tutorial: I produced a WFK file using the geometry with full symmetry using: #Unit cell acell 10.332 6.010 4.692 angstrom chkprim 0 # 0: do not check if uc primitive...

Dear all, I'm trying to simulate LiFePO4 with PAW under the GGA approximation. Before modelling the final compound I'd like to check the single PAWs for the atoms. I've taken the following input files for atompaw: - Fe from the abinit table (semicore version) - Li, O, P from the atompaw table Li (bc...

Dear Matthieu,
so, if I understand well, the multidataset mode implemented in abinit cannot be used on a parallel calculation cluster?
Is this correct?
Is there a way to modify the source in order to write correctly the WFK files on each node?
Best regards,
Mauro.

Dear Matthieu and Alain,
thanks a lot for the information!
My best regards,
Mauro.

Dear all,
I'd like to have some advice related to the necessity to use scalapack on a cluster composed by 24 cores (6 nodes with 4 core each) connected by Infiniband.
Does it make the code faster in comparison with standard lapack?
Thanks a lot in advance,
Mauro.

Dear all, I'm compiling abinit 6.6.1 under Debian. The compilation goes well with no bindings. On the other hand if I enable them, I get: CC=mpicc CXX=mpic++ LD=mpif90 export FC CC CXX LD configure --prefix=/opt/abinit-6.6.1 --enable-64bit-flags --enable-optim=aggressive --with-linalg-libs='-L/opt/l...

Dear Matthieu,
please find in attachment the input, output, log and files.
Best regards,
Mauro.

Dear Alain, Thanks a lot for the reply. Just to add an information I'm using the last 6.4.3 version of the code. Attached there is the input file. Best regards, Mauro. acell 3*10.18 rprim 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 ntypat 1 znucl 14 natom 2 typat 1 1 xred 0.0 0.0 0.0 1/4 1/4 1/4 ecut 8.0 kp...

Dear developers, I tried to print the CIF file for silicon (tutorial 3, file t31.in) just adding prtcif 1. I got a CIF file with a wrong symmetry space group name (Pd-3m instead of Fd-3m). The cif file is reported in the following. Thanks a lot and best regards, Mauro Sgroi. Italy. data_set _cell_le...

The ScaLAPACK libraries should now be passed along with the other linear algebra libraries, using the --with-linalg-libs option. I'm currently unifying the way the build system handles these libraries. Please do not hesitate to report any problem you may encounter. Thanks a lot. I tried and the met...

Dear all,
I've seen that in the last 6.2.1 version of the code, the configuration option --with-scalapack-libs was removed.
What about the correct procedure to include scalapack into the linking process?
Thanks a lot and best regards,
Mauro Sgroi.

Dear jbeuken,
thanks a lot for the information!
I was thinking also to a cluster with diskless nodes.
Probably I will have to convince my department about the infiniband connection..
Best regards,
Mauro.

Dear Abinit developers/user, I'm using Abinit on an Intel dual core system from some months. Now my institution can buy a 48 core cluster for heavier calculations I'm not expert about the hardware requirements and benchmarks so I'd like to have some information. 1) Intel vs AMD: are there benchmarks...

Dear Damien, I had to change the file lib/plug-ins/abinit/ab_symmetry.c at line 401: /* We get then the space group. */ /* errno = ab6_symmetry_get_group(sym, &ptGrp, &spGrp, &grpId, &grpMagnId, genAfm); From Abinit 6.0.4 to keep track of the change in */ errno = ab6_symmetry_get_gro...

Dear Damien, when I use "compute symmetry" to get the space group, excutable crashes with this error: ERROR : This part should be rewritten, at least in part, since the original routine from which it was taken, ingeo.F90, has been improved much, so that this section is now contained in the...

Dear Damien, I succeeded to compile v_sim using the parallel version of abinit using mpicc as compiler instead of gcc. This is my configuration script: export CC=mpicc export CXX=mpic++ export LIBS="-lmpi_f90 -lmpi_cxx -lmpi_f77 -lmpi -L/opt/lib/static/atlas -llapack -lf77blas -lcblas -latlas&q...

Dear Damien, I modified the FC_MOD_NAME macro as you suggested. I'm now trying excluding the MPI libraries. So I compiled abinit in a serial way by using: FC=gfortran CC=gcc CXX=g++ LD=gfortran export FC CC CXX LD configure --prefix=/opt/abinit-6.0.3-serial --enable-64bit-flags --enable-optim=aggres...

Dear dcaliste, this is the output of the configure command (config.log). With the last modification v_sim doesn't configure with the abinit support. I can't understand the problem. Best regards, Mauro. configure:26695: gcc -o conftest -O3 -mtune=native -Wall -W -ansi -Wno-error conftest.c -L/opt/abi...