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[abinit-forum] ABINIT BUG using ixc > 26 or any of ETSF LibXC functionals


Chronological Thread 
  • From: <xenophon.krokidis@scienomics.com>
  • To: forum@abinit.org
  • Subject: [abinit-forum] ABINIT BUG using ixc > 26 or any of ETSF LibXC functionals
  • Date: Mon, 13 Jul 2009 09:46:22 +0200 (CEST)

ABINIT reports a bug when I am trying functionals with an ixc number larger
than 26 or the ETSF ones from ETSF Lib XC. Below I am giving the input file I
am using.

# Betasheet
acell 5.0557 6.9684 6.1975 Angstr
angdeg 90.1725 89.9883 55.884
chkprim 0
ecut 15 Hartre
pawecutdg 40 Hartree
ionmov 2
ntime 200
tolmxf 0.0005
nkpt 0
kptopt 1
ngkpt 2 2 2
nstep 50
ixc 27
nband 32
nsppol 1
natom 20
nsym 1
symrel 1 0 0 0 1 0 0 0 1
ntypat 4
occopt 1
ecutsm 0.5
strtarget 0 0 0 0 0 0
dilatmx 1.1
optcell 2
prtden 1
toldff 0.00001
typat 1 2 2 1 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4
xred 0.632289 0.65419 0.341555
0.472312 0.795172 0.153132
0.661146 0.660013 0.952746
0.547237 0.555391 0.841178
0.707726 0.414871 0.651376
0.518838 0.549228 0.452175
0.438818 0.0239659 0.169828
0.742978 0.185632 0.665753
0.910704 0.642376 0.902226
0.270363 0.565256 0.401342
0.839845 0.633666 0.385464
0.338178 0.577613 0.884066
0.937311 0.392462 0.648397
0.672068 0.995582 0.175706
0.310159 0.135838 0.0344563
0.309548 0.115355 0.314765
0.87137 0.0948999 0.810151
0.510544 0.212716 0.670824
0.873902 0.0736349 0.530144
0.242305 0.818248 0.149745
znucl 7 6 8 1



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