Issues with kpoint mesh on MacOSX

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luokai
Posts: 2
Joined: Tue Nov 07, 2017 8:01 pm

Issues with kpoint mesh on MacOSX

Post by luokai » Tue Nov 07, 2017 8:14 pm

Dear all,

I'm using the following input files

Al.abinit.files:

Code: Select all

Al.abinit.in
Al.abinit.out
Al.abinit_xi
Al.abinit_xo
Al.abinit_x
Al.abinit


which Al.abinit is the PAW potential; The input is

Al.abinit.in:

Code: Select all

# ---------------------
prtden 0
prtnabla 1
prtwf 1

# 3-Parameters governing the convergence:
# ---------------------------------------
ecut 40 Ry
pawecutdg 50.0 Ry
nband 10
nstep 150
toldfe 1.d-12

# 4-Options for the choice of calculation:
# ----------------------------------------
occopt 3
tsmear 0.05 Ry

# 5-Definition of the unit cell:
# ------------------------------
acell 3*4.7 angstrom
rprim
  1.0 0.0 0.0
  0.0 1.0 0.0
  0.0 0.0 1.0
natom 4
ntypat 1
typat 4*1
znucl 13
xred 
   0.0 0.0 0.0
   0.5 0.5 0.0
   0.5 0.0 0.5
   0.0 0.5 0.5
amu 26.98

# 6-Definition of special K-points:
# ---------------------------------
kptopt 1
#kptopt 3
#
#ngkpt 3 3 3
ngkpt 2 2 2
#ngkpt 1 1 1

# 7-Symmetries of the lattice:
# ----------------------------
chkprim 0
chksymbreak 0
diemac 12.0


The problem is that it does not start the scf iterations and pops the message
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.


If I tried with ngkpt 1 1 1, it runs fine. Trials with kmesh larger than 1x1x1 gives this error.

The information of compiler:

Using built-in specs.

Code: Select all

COLLECT_GCC=gfortran
COLLECT_LTO_WRAPPER=/usr/local/Cellar/gcc/7.2.0/libexec/gcc/x86_64-apple-darwin16.7.0/7.2.0/lto-wrapper
Target: x86_64-apple-darwin16.7.0
Configured with: ../configure --build=x86_64-apple-darwin16.7.0 --prefix=/usr/local/Cellar/gcc/7.2.0 --libdir=/usr/local/Cellar/gcc/7.2.0/lib/gcc/7 --enable-languages=c,c++,objc,obj-c++,fortran --program-suffix=-7 --with-gmp=/usr/local/opt/gmp --with-mpfr=/usr/local/opt/mpfr --with-mpc=/usr/local/opt/libmpc --with-isl=/usr/local/opt/isl --with-system-zlib --enable-checking=release --with-pkgversion='Homebrew GCC 7.2.0' --with-bugurl=https://github.com/Homebrew/homebrew-core/issues --disable-nls
Thread model: posix
gcc version 7.2.0 (Homebrew GCC 7.2.0)


The only modification for installation on MacOSX is described here in Homebrew formula abinit

https://github.com/Homebrew/homebrew-sc ... /abinit.rb

I don't think this modification is relevant to this issue. Any help is appreicated, thanks!

NPike
Posts: 30
Joined: Fri Mar 18, 2016 1:15 pm

Re: Issues with kpoint mesh on MacOSX

Post by NPike » Wed Nov 08, 2017 11:24 am

Hello Loukai,

Welcome to the Abinit Forums!

While I do not know the answer to your question I do believe that your question is in the wrong sub-form. The correct place for this question is in the "Platform specific questions" sub-form where your post would receive more attention.


-Nick

luokai
Posts: 2
Joined: Tue Nov 07, 2017 8:01 pm

Re: Issues with kpoint mesh on MacOSX

Post by luokai » Wed Nov 08, 2017 7:03 pm

Thanks Nick. You are right, I didn't realize the section for platform specifics.

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