ABINIT Discussion Forums

I am answering my own question which leads to yet another question. First, the reason the Berry phase calculation crashed was that my lattice constant was too small. Replacing the 10.45 (Bohr) value in the original GaAs input file with a value of 10.6 Bohr allows the Berry phase calculation to run t...

Greetings, I have been trying to learn more about Berry phase calculations in a finite electric field. First, I tried the finite electric field calculation for AlAs in the tutorials without problem. I then tried to adopt the same procedure for GaAs. I have set the polarization direction to be 111 an...

Thank you for your comment David, To address your question, yes the GaAs SOC calculations converged. In addition, the calculations were also converged with respect to k and Etot. The SCF convergence criteria was toldfe (results pasted below). I tried many things including very large k-mesh values as...

I realized that for the finite field Berry phase calculation that number of k-points is increased by the Berry phase routine when a finite field is applied. For example, in the response tutorial tffield_6.in, the WFK of AlAs is calculated, and a zero field Berry phase is calculated using 28 k-points...

I first ran the Berry phase tutorial file tffield_1.in though my version of abinit (12.6.3) without incident. When I introduced the following three lines to parallelize over the k-points using mpi, the program crashed in a manner similar to my earlier posting. The parallelization conditions were det...

I am running 12.6.3 on OpenSuse 11.3. Abinit was compiled with the latest Intel fortran/cc/mpi software. I have been preparing to do Berry phase calculations for a finite electric field by practicing on GaAs before I start using a more complicated structure. I have included my input and correspondin...

Greetings All, I wish to use spin-orbit coupling for some Berry phase calculations on some complicated structures so I have been becoming familiar with the HGH PS. I can turn on and off SOC and get a reasonable band structure. I have done convergence studies on the HGH PS for Ga and As and understan...

I tried the switches as suggested to specify the ifort and icc compilers and abinit 6.12.12 compiled without problems and passed all of the tests I have run so far. Now if I could get the version for the mac working I would be happy.

Thank you for your post. I shall give it a try.

Paul

Thank you for your comments on use of the Intel mpi library. I am afraid I was a little unclear, I am using the Intel already successfully (in particular with the Wien2K code -- and it appears to be more efficient than openmpi 1.4.3). I thus know the correct flags (obtained from the linker helper yo...

I have compiled abinit under opensuse 11.4 using the intel compilers and openmpi without error. I would like to use the intel mpi libraries I have (they are more efficient when used with Wien2K at least in my experience), but I am unsure how to go about doing so. The problem stems from the intel nam...

I have compiled the abinit sources on my (Mac OS 10.7) eight-core mac and find that I can get every file to compile, only to find some unresolved references in the final linking state in 98_main. I have the intel compilers (ifort and icc 12.1.3) and I have compiled openmpi-1.4.5 (the latest stable r...

This problem has me stumped. I have been trying to build 10.6.3 under OpenSuse 11.3 using the usual gcc with the configuration line ./configure --prefix=/opt --with-mpi-prefix=/usr/lib64/mpi/gcc/openmpi --with-fallbacks-tardir=~/.abinit/tarballs --with-linalg-flavor=mkl --enable-fallbacks Both curl ...

Thank you for your response. I had in fact search the archives fairly carefully for similar problems and had already run across that post. Setting environment variables for FCCPP and CPP do not change the problem, although they do end up being correctly passed to the libxc build make. Note that my (...

Greetings, I am attempting to compile abinit 6.6.3 on a Mac Pro machine using the intel 12 fortran and c compilers. I have built a version of openmpi 1.4.3 and have installed this in the /opt/openmpi directory. I used the following configure: ./configure --prefix=/opt/etsf/abinit/6.6 --with-mpi-pref...

Hi compiling libxc using ifort has also been causing me trouble. I was hoping you might be so kind as to elaborate on the problems with getting cpp to properly parse the libxc.f90 source. I note that the cpp file on my macs (10.6.7) both have a cpp at /usr/bin/cpp and I am still having problems. Wha...