ABINIT Discussion Forums

I had the same problem - indeed, the FFTW3 must be compiled with the --enable-float option.
In fact, the FFTW3 must be compiled twice, without the --enable-float option to
make libfftw3 library, and then with the --enable-float option to make libfftw3f library.

Thank you,
Jan Gryko

Thank you very much for your quick answer. Here are more tests for two acml libraries: libacml and libacml_mp for Vishera 8350: Abinit linked with libacml run with mpirun -np 4 or mpirun -np 8 uses 4 or 8 cores, almost 100% Abinit linked with libacml_mp runs with mpirun -np 4 using 8 cores at about ...

Hello, Here are excution times of Abinit compiled with and without ACML library using gfortran and internal FFT. System: AMD 8350 Vishera 4.0 GHz CPU (8 cores), 32 GB memory. Input: scf calculation for 34 Si atoms in FCC cell. Execution times per core (8 cores) Abinit 7.4.2 compiled with ACML 1861 A...

Hello, I am trying to compile Abinit-7.4.2 on single CPU AMD 8-cores processor PC, running Fedora-18, with mpi, and gfortran (mpif90). I installed libxc and atompaw, ACML, FFT3W (no problems, all tests passed), the configuration runs fine, but during compilation I am getting errors from this subrout...

In phonon calculations, the ETOT quantity (which is, as pointed out by Prof. Zwanziger, is the second derivative with respect to the perturbation) converges very quickly. But the square of density/potential residues converges much more slowly. Question: Is it OK to get convergence in ETOT only, sinc...

Thank you very much for quick answer. Perfectly clear.

JG

Hello,

Could you help me to understand why ETOT is jumping so much in phonon calculations? I just run trf2_x. example and in the first run
ETOT ~ -9.7 Ha but then it jumps to large positive values for different q-vectors.

Thank you,

Jan Gryko

Hello Gabriel,

Thank you very much for your answer. Indeed, increasing ecut to 30 Ha (in my case) reduced the difference between opt and scf runs to very small
value.

Best,
JG

Hello, I would like to ask to help me to understand my results. I run optimization of the unit cell and coordinates (Abinit 7.2.1) of FCC solid containing 2 Na and 34 Si atoms in reduced FCC cell. Here are my results: Run 1. optimize acell and coordinates starting with experimental geometry and use ...

Hello jmb:

Thank you very much for your help. The problem was with "aggressive" option.
JG

Thank you very much for your tip. Unfortunately, the error is the same, no change. The binary version of abinit-7.2.1 from the abinit web site runs OK, but I want to compile abinit with different options and compare. Thank you very much for your help. The configure script was: ./configure --with-pre...

Hello: There are several posts on Syntax error in Abinit-7.2.1, in m_paw_dmft.F90. I am getting the same error and I cannot solve the problem. Here is an excerpt from the make: make[3]: Leaving directory `/home/gryko/abinit-7.2.1/src/65_psp' Making all in 66_paw make[3]: Entering directory `/home/gr...