ABINIT Discussion Forums

It seems I should make my apologies to you. For some odd reason the one single symbol was lost in my script. And the one is dot. Thus my environment was not changed while compilation process. What I am saying is: . ${INTEL_COMP}/bin/compilervars.sh intel64 Has transformed to ${INTEL_COMP}/bin/compil...

The intel compiler for intel cpu can cause some issues with advance intel cpu features (sse/avx) I have recently experienced this kind of problem with the latest abinit with intel14 on avx and avx2 cpus. Can you try to compile abinit on your faulty system with absolutly no optimization at all and n...

I've tried 13.0.1 (2013 update 1) and 14.1.3 (sp1 upd3) and 14.0.1 I suppose. It all does not seems to be a compilator version issue. But the issue of platform I am using to compile the code. Yesterday I have compiled the code on the same distro (centos 6.5) with the same intel compilator on my home...

I have a vary strange situation. On the same machine (2 xenon e5-2340 processor based) I've compiled abinit 7.8.1 with both intel and gcc compilators. The configuration is as follows: For intel (intel mpi used): export FC=$MPICH/bin/mpiifort export CC=$MPICH/bin/mpiicc export CXX=$MPICH/bin/mpiicpc ...

Sorry if I post in wrong section. I had some experience to work with abinit on hybrid cluster ( CPU(xenon)+GPU(nvidia tesla) ). To enable GPU support one needs additional libraries and some options. After digging a while it seems that there is some boost in performance in ground state calculations. ...

Many thanx dear all for answers. Let me make it clear. Actually I wonder how system behave becoming from 3d to 2d and single dimentional. I made some work arround in 2d development i.e. layers with some vacuum. And now I wonder what will happen when increase lattice paramiters. There is some intrest...

Dear All. I'm trying to study phonon spectrum of matrix isolated NaNO2 samples. I've calculated fully relaxed single crystal orthorombic body-centered structure, and phonons are close to experimental data. Now I need to calculate the phonon spectrum using the same functional and norm-conserving PPs ...

Thank you Igor! I search Post-processing Tools and respons calculations brances of forum and found two discussions connected whith my topic. The first one pointed to tutorial rf2 m And the second one is: http://forum.abinit.org/viewtopic.php?f=10&t=1347 (qph1l phonon dispersion anaddb) What can ...

I know this is a kinda stupid question but I can't really understand how to obtain wavevectors in reciprocal space in abinit. The help saying: List of nph1l wavevectors, at which the phonon frequencies will be interpolated. Defined by 4 numbers: the wavevector is made by the three first numbers divi...

any news on adding hybrid xc functionals into abinit?

Do you use strtarget in pressure calculations?

God bless you, Hania Djani! I was awaiting for your answer 1 month. This is your firs post and it's really important for me! Thank you so much! May I ask you a question? It's not that easy task for me to install abinit 6.2 due to technical problems I'll be trying to solve this week. Whilst I would l...

Following "lesson on static non-linear properties" http://www.abinit.org/documentation/helpfiles/for-v6.8/tutorial/lesson_nlo.html In section Part-0. Ground-state properties of AlAs and general parameters there is a bug while running tnlo_2 calculations. Abinit version 6.8.2, running comma...

I've got tested nlo calculations using NaNO2 structure with openmpi as mpi call library. And it still fails. Its defenetly a bug. How could I report it? The openmpi message is: /opt/openmpi/bin/mpirun --hostfile /opt/openmpi/hostfile -np 4 /work/builds/abinit/opt/abinit/bin/abinit < nano2_nlo.files ...

Hello. I'm trying to calculate raman spectra in GaN/AlN superlattice but my calculations always fails when I perfom calculation of Raman tensor using more than one processor. My input file is as follows: acell 5.9403442780E+00 5.9403442780E+00 3.8115227793E+01 angdeg 90.000 90.000 120.000 # spgroup ...

How should I compile abinit to force it use mkl library? I am using the following configure: ./configure --prefix=/opt/abinit --with-mpi-prefix=/opt/mpich --enable-mpi --enable-mpi-io \ --with-linalg-flavor=mkl \ --with-linalg-libs="-L/opt/intel/mkl/lib/intel64 \ -lmkl_intel_ilp64 -lmkl_intel_t...

I have a problem during nlo calculations. There is a couple of separate tasks wich looks as follows: ################################################################################ # LINEAR AND NON-LINEAR RESPONSE CALCULATION #########################################################################...

blackburn, yes it seems to works like a charm. But the space group abinit founds to be 69 (Fmmm) but I was always thinking it is 64 (Cmca)... Hmmm where was I mistaken? One more question. Did abinit provide the primitive basis set for the reciprocal lattice? Can I use the set found at bilbao server?...

Thank you, I'll try it. I also gonna try this rprim:
a/2 b/2 0
0 b/2 c/2
a/2 0 c/2

Should I?

Ok I made the following: ntypat 2 znucl 17 80 # the second atom is to indicate by other color in v_sim there the secondatom placed to. natom 2 typat 1 2 xcart .000000 .000000 0.0 0.00000 6.0000 10.0 rprim 8.0 -6.0 0.0 8.0 6.0 0.0 0.0 0.0 20.0 I made a visualisation in V_Sim software of such structur...

I guess I'm starting to understand. If the previous mentioned rprim set produces 1-face centered lattice then adding second molecule to primitive cell fills the other face centered positions but also fills the face positions already filled. Thus I should use rprim set which yelds simple ortho cell a...

Dear Simon,
It says:
space group Cm m m (# 65); Bravais oC (1-face-center ortho.)

but I need #64 C m c a face and base centered, but not body centered #63 C m c m.

Thank you David for kind reply! Actually I am using v_sim to visualize the structure. It calls abinit and plots the structure. The error is as follows: chkprimit : ERROR - According to the symmetry finder, the unit cell is NOT primitive. The multiplicity is 2 . The use of non-primitive unit cells is...

I'm trying to set the orthorhombic face centered lattice by using the input as follows: ntypat 1 znucl 1 natom 2 typat 1 1 xcart 0.0 0.0 0.0 a 0.0 0.0 rprim a 0.000 0.0 0.000 b/2 -c 0.000 b/2 c scalecart 3*1 acell 3*1 here a b and c are lattice parameters. But abinit fails with this input. What I am...

No the mpich is 1.2 should I ask to upgrade up to 1.4?