The ABINIT Users Mailing List ( CLOSED )

[dylu@ucdavis.edu]

Indeed it is the memory issue. I ran a test job with smaller npwwfn, nband, 
and npwsigx. Abinit 5.1.2 finished the job, while Abinit 4.6.5 quit when 
reading the KSS file giving an error message "Segmentation fault (core 
dumped)". I 
guess that the KSS file reader handles memeory differently in these two 
versions.

Deyu

# Si5H12 in a SC box
# convergence test against ecuteps

ndtset 2
acell 25 25 25
#ecut     15.0
ecut     3.5
istwfk   1

# DATASET 1: Calculation of the screening (epsilon^-1 matrix)
optdriver1  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
npwwfn1     895
nband1      32
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)

optdriver2  4
getscr2     -1
npwwfn2     895
npwsigx2    895
nband2      32
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