ABINIT Discussion Forums

> no such instruction: `vmovsd (%rsp), %xmm0'

Try FCFLAGS_EXTRA=-mno-avx when you configure.

Hi,

This error happens because there are two similar files:
fallbacks/sources/bigdft-abi-1.0.4/libABINIT/src/18_memory/m_profiling.F90
src/11_memory_mpi/m_profiling.F90

configure without bigdft, i.e. --with-dft-flavor=atompaw+libxc+wannier90
can avoid this error.

Congratulations for the new version of ABINIT! "MPI_Comm" is used in MPI-3 as a type. Therefore, following changes may be requred in files in abinit-7.0.3/src/52_fft_mpi_noabirule/ . --- accrho.F90~ 2012-11-26 11:46:57.000000000 +0900 +++ accrho.F90 2012-11-26 11:48:20.000000000 +0900 @@ -...

Hi, Do you want to plot a dispersion relation of eigenvalues of inter-atomic force constant (IFC) matrix? It may be more useful for discussing distortions of crystals than phonon dispersion. For examples, Fig. 3 in [K. Leung, E. Cockayne, and A. F. Wright, Phys. Rev. B 65, 214111 (2002) m ] and Fig....

Oops, I wrote: you should move data column in your B2EPS.freq file by your hands. But, current (version 6.6.2) output format of B2EPS.freq is one frequency per one line. Please apply following patch to sortph.F90, then (1) ./anaddb < NaCl-anaddb.files (2) Add LO-TO splitting to NaCl-anaddb.out_B2EPS...

Hi, I am the author of 77_ddb/sortph.F90. Please see the thread of http://forum.abinit.org/viewtopic.php?f=12&t=483 . As I wrote: > Note that, even with this patch, sortph.F90 fails to connect > branches from the Gamma point when the system has LO-TO > splitting. In that case, you should move da...

Hi, Please see threads in old ML around: m m It seems that partial_dos_fractions_paw.F90 has not been changed largely after I added its final loop and something. So, I guess we cannot get the PDOS for dxy, dxz, dyz, dx2-y2, and dz2 orbitals, so far. You can be the one who fix this problem, because A...

Hi, Old Hitachi f90 compiler for SR11000 fails to compile src/27_toolbox_oop/m_iterators.F90. --- ../../../src/27_toolbox_oop/m_iterators.F90 2010-07-18 03:58:57.000000000 +0900 +++ ./m_iterators.F90 2010-07-26 21:29:21.000000000 +0900 @@ -290,7 +290,7 @@ do i2=LBOUND(Iter2%slice,DIM=2),UBOUND(Iter2...

#COLOR DEFINITION :
#put 1 in place of the atom you want to be colored in
#red
0 0 <--- The number of 0's must be same as the number of atoms
#green
0 0 <---
#blue
0 0 <---

Here is the final(?) patch for files in 6.2.1: * Keep 72_response/phfrq3.F90 as in 6.2.1. * 77_ddb/sortph.F90: file attached. * 77_ddb/interfaces_77_ddb.F90: patch attached. * 77_ddb/mkphbs.F90: patch attached. * 77_ddb/thm9.F90: patch attached. * I put m , an example for this patch. Find and view P...

Simplified: !{\src2tex{textfont=tt}} !!****f* ABINIT/sortph !! NAME !! sortph !! !! FUNCTION !! Sort the energies in order to have fine phonon !! dispersion curves !! It is best not to include the gamma point in the list !! !! COPYRIGHT !! Copyright (C) 2002-2010 ABINIT group (FDortu,MVeithen) !! Th...

Hi all, 77_ddb/sortph.F90 sometimes fails to connect branches correctly. Here are my quick-hacked 77_ddb/sortph.F90 and a small patch for 72_response/phfrq3.F90. Understand what they are, then use them. But, you do NOT have to understand GROUP THEORY !!! This technique may be also used to plot elect...