The ABINIT Users Mailing List ( CLOSED )

[Deyu Lu <dylu@ucdavis.edu>]

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


# 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
# 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