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[dylu@ucdavis.edu]

I apologize if people received this message twice, since I didn't
post the original message properly to the forum.
-----------------------------------------------------------------------
Dear Abinit users:
I'm running GW calculations for silicon cluster Si5H12 placed in simple
cubic supercells of 25 a.u.^3. The KSS file is generated in job 1
(epsilon1.in) with ecut=15 Ha in a Gama point GS calculation, where 500
bands expanded in the full planewave basis set (43387 PWs) were stored.
When I tried job 2 (epsilon2.in) to compute epsilon^-1 matrix and sigma,
the job crashed. Abinit 4.6.5 gave an error message "Segmentation fault
(core dumped)" while reading the KSS file. Although Abinit 5.1.2 managed
to finish the epsilon^-1 calculation and output the SCR file, the
subsequent calculations on sigma failed with the following error message
"forrtl: severe (174): SIGSEGV, segmentation fault occurred" with the
last a few lines in the log file as the following:
--------------------------------------------------------------------
cvxclda: rhohxc returned Exc[n_val] = -9.5730 [Ha]
and <Vxc[n_val]> = -0.0519 [Ha]


vxc(1:3,1:3)=
(-0.3894028,-9.3494627E-31) (0.0000000E+00,0.0000000E+00)
---------------------------------------------------------------------
Is there any suggestions on this problem? (The input files are
attached.)

Many thanks
Deyu Lu
-------------------------------------------------------------------------------
epsilon1.ini
# Si5H12 in a SC box

acell 25 25 25

ecut 15.0 # Maximal kinetic energy cut-off, in Hartree

# Definition of the SCF procedure
toldfe 1.0d-10 # Will stop when this tolerance is achieved on total energy
istwfk 1
nband 500
nstep 99 # Maximal number of SCF cycles

# Definition of parameters for the calculation of the KSS file
#nbandkss -1 # Number of bands in KSS file (-1 means the maximum
possible)
#npwkss 1365 # Corresponding to 1.516 Ha
nbandkss 500
kssform 3

#Definition of the atom types
ntypat 2 # There are 2 types of atom
znucl 14 1 # The keyword "znucl" refers to the atomic number of the
# possible type(s) of atom. The pseudopotential(s)
# mentioned in the "files" file must correspond
# to the type(s) of atom. Here, the only type is Hydrogen.
natom 17 # There are two atoms
typat 5*1 12*2 # Silicon: 1-5; Hydrogen: 6-17

#Definition of the k-point grid
nkpt 1 # Only one k point is needed for isolated system,
# taken by default to be 0.0 0.0 0.0
diemac 1.0 # Although this is not mandatory, it is worth to
# precondition the SCF cycle. The model dielectric
diemix 0.5 # function used as the standard preconditioner
# is described in the "dielng" input variable section.
# Here, we follow the prescriptions for molecules
# in a big box

#Definition of the atoms
xcart 0.0 0.0 0.0 # EXP Si-H bond length 2.797 Bohr (1.48 A)
2.5168172178E+00 -2.5168172178E+00 -2.5168172178E+00
-2.5168172178E+00 2.5168172178E+00 -2.5168172178E+00
-2.5168172178E+00 -2.5168172178E+00 2.5168172178E+00
2.5168172178E+00 2.5168172178E+00 2.5168172178E+00
4.1600819556E+00 -4.1600819556E+00 -9.1988967829E-01
4.1600819556E+00 -9.1988967829E-01 -4.1600819556E+00
9.1988967829E-01 -4.1600819556E+00 -4.1600819556E+00
-9.1988967829E-01 4.1600819556E+00 -4.1600819556E+00
-4.1600819556E+00 9.1988967829E-01 -4.1600819556E+00
-4.1600819556E+00 4.1600819556E+00 -9.1988967829E-01
-4.1600819556E+00 -4.1600819556E+00 9.1988967829E-01
-4.1600819556E+00 -9.1988967829E-01 4.1600819556E+00
-9.1988967829E-01 -4.1600819556E+00 4.1600819556E+00
9.1988967829E-01 4.1600819556E+00 4.1600819556E+00
4.1600819556E+00 9.1988967829E-01 4.1600819556E+00
4.1600819556E+00 4.1600819556E+00 9.1988967829E-01

# Use only symmorphic operations
symmorphi 0
------------------------------------------------------------------------

epsilon2.ini
# Si5H12 in a SC box
# convergence test against ecuteps

ndtset 10
udtset 5 2
acell 25 25 25
#ecut 15.0
ecut 3.5
istwfk 1

# DATASET 1: Calculation of the screening (epsilon^-1 matrix)
optdriver?1 3
getkss 1

npwwfn11 1503 #1503 1.579
npwwfn21 2109 #2109 2.021
npwwfn31 2969 #2969 2.527
npwwfn41 3431 #3431 2.779
npwwfn51 3911 #3911 3.032
nband?1 150
nsheps 25 #25 305 0.537
#nqptdm 1
#qptdm 0.000010 0.000020 0.000030

#DATASET 2: Calculation of the Self-Energy matrix elements (GW corrections)

optdriver?2 4
getscr?2 -1
npwwfn?2 3911
npwsigx?2 3911
nband?2 150
nkptgw 1
kptgw 0.000 0.000 0.000
bdgw 14 18

# GW calculation general parameters
ppmfrq 4.3 eV

#Definition of the atom types
ntypat 2 # There are 2 types of atom
znucl 14 1 # The keyword "znucl" refers to the atomic number of the
# possible type(s) of atom. The pseudopotential(s)
# mentioned in the "files" file must correspond
# to the type(s) of atom. Here, the only type is Hydrogen.
natom 17 # There are two atoms
typat 5*1 12*2 # Silicon: 1-5; Hydrogen: 6-17

#Definition of the k-point grid
nkpt 1 # Only one k point is needed for isolated system,
# taken by default to be 0.0 0.0 0.0
diemac 1.0 # Although this is not mandatory, it is worth to
# precondition the SCF cycle. The model dielectric
diemix 0.5 # function used as the standard preconditioner
# is described in the "dielng" input variable section.
# Here, we follow the prescriptions for molecules
# in a big box

#Definition of the atoms
xcart 0.0 0.0 0.0 # EXP Si-H bond length 2.797 Bohr (1.48 A)
2.5168172178E+00 -2.5168172178E+00 -2.5168172178E+00
-2.5168172178E+00 2.5168172178E+00 -2.5168172178E+00
-2.5168172178E+00 -2.5168172178E+00 2.5168172178E+00
2.5168172178E+00 2.5168172178E+00 2.5168172178E+00
4.1600819556E+00 -4.1600819556E+00 -9.1988967829E-01
4.1600819556E+00 -9.1988967829E-01 -4.1600819556E+00
9.1988967829E-01 -4.1600819556E+00 -4.1600819556E+00
-9.1988967829E-01 4.1600819556E+00 -4.1600819556E+00
-4.1600819556E+00 9.1988967829E-01 -4.1600819556E+00
-4.1600819556E+00 4.1600819556E+00 -9.1988967829E-01
-4.1600819556E+00 -4.1600819556E+00 9.1988967829E-01
-4.1600819556E+00 -9.1988967829E-01 4.1600819556E+00
-9.1988967829E-01 -4.1600819556E+00 4.1600819556E+00
9.1988967829E-01 4.1600819556E+00 4.1600819556E+00
4.1600819556E+00 9.1988967829E-01 4.1600819556E+00
4.1600819556E+00 4.1600819556E+00 9.1988967829E-01

# Use only symmorphic operations
symmorphi 0