The ABINIT Users Mailing List ( CLOSED )

[dylu@ucdavis.edu]

Dear abinit users:
       I recently compiled abinit 5.2.2 on IBM AIX/power4+ machine using 
"./configure --enable-fortran-wrapper FC=mpxlf90_r CC=/usr/bin/cc --with-
mpi-prefix=/usr/lpp/ppe.poe --enable-mpi --with-mpi-
run=/usr/lpp/ppe.poe/bin/mpiexec --with-mpi-fc=mpxlf90_r TRUE_CPPFLAGS="
" AR="/usr/bin/ar -X 64" --enable-64bit-flags --with-fc-optflags="-g -
O2 -qnoipa -q64 -qarch=pwr4 -qtune=pwr4"
       The abinis passed the internal tests, and a number of ground state 
calculations were successfully finished with abinip. 
       The problem comes when I tried to generate a KSS file for water with
8 molecules in the supercell from an existing density file. The job crashed 
while writing half of the KSS file with the error message blow. Maybe people 
with more experience can give me some help. The input files are attached at 
the end.
       Thanks
       Deyu Lu

--------------------------------------------------------------------------
 Writing out eigenvalues/vectors for ikpt= 13.
 Occupation numbers for ikpt= 13:
  13      2.0000  2.0000  2.0000  2.0000  2.0000  2.0000  2.0000  2.0000  
2.0000
          2.0000  2.0000  2.0000  2.0000  2.0000  2.0000  2.0000  2.0000  
2.0000
          2.0000  2.0000  2.0000  2.0000  2.0000  2.0000  2.0000  2.0000  
2.0000
          2.0000  2.0000  2.0000  2.0000  2.0000  0.0000  0.0000
-P-0000
-P-0000  k-point  14
ERROR: 0031-250  task 0: Segmentation fault
ERROR: 0031-250  task 5: Terminated
ERROR: 0031-250  task 1: Terminated
ERROR: 0031-250  task 2: Terminated
ERROR: 0031-250  task 3: Terminated
ERROR: 0031-250  task 4: Terminated
ERROR: 0031-250  task 6: Terminated
ERROR: 0031-250  task 7: Terminated
-------------------------Input for density file----------------------------
acell 3*11.732
ecut  30
ixc  11

#Definition of the atom types
ntypat 2          # There is only one type of atom
znucl 1 8           # The keyword "znucl" refers to the atomic number of the

#Definitioon of the k-point grid
kptopt  1
ngkpt   4 4 4
nshiftk 1
shiftk  0.5 0.5 0.5

nstep 100          # Maximal number of SCF cycles
diemac 3.5        # Although this is not mandatory, it is worth to
diemix 0.5        # function used as the standard preconditioner
iscf  5
nband  34

# Definition of parameters for the calculation of the KSS file
istwfk     32*1
prtden 1

# Use only symmorphic operations
symmorphi 0

#Definition of the atoms
natom 24
typat 16*1 8*2
toldfe  1.0d-8
xangst -1.770915920   1.256839825  -1.079211626
       -1.156326844   2.649702174  -1.720622083
       -1.180102192  -2.885145227  -0.015882150
        0.268978367  -2.217143196   0.420187286
        0.815634914   0.556314882   1.500261495
        0.432901744   1.858703091   2.612469201
       -1.687632397  -1.257557546   1.839956586
       -1.153134808   0.254543639   2.195829065
        0.988552101  -3.115473480  -1.580657088
        0.463591779  -2.106859074  -2.941603535
        2.721494031   2.989959718  -0.706831304
        1.837223196   2.019236764   0.195625936
        2.745692539   0.034601097  -0.228571029
        2.981538651   0.272971339   1.348134702
       -2.171870314  -0.590821640  -2.364215811
       -1.429592969  -0.888051080  -0.748716697
       -1.838512467   2.369269478  -1.016291640
       -0.728936694  -1.987319326   0.495856040
        0.167830160   0.901308139   2.252217434
       -2.021407178  -0.356002232   2.335649903
        0.335619632  -3.074532487  -2.523892064
        1.777997704   3.008397218  -0.245787912
        2.241855244   0.459793227   0.602171653
       -2.131412127  -0.322996196  -1.201685489
---------------------Input for KSS file------------------------
acell 3*11.732
ecut  30
ixc  11
istwfk  32*1              # Option needed for special k-points like Gamma
symmorphi 0               # Use only symmorphic operations

#Definition of the atom types
ntypat 2          # There is only one type of atom
znucl 1 8           # The keyword "znucl" refers to the atomic number of the

# Definition of parameters for the calculation of the kss file
nbandkss 1000        # Number of bands in KSS file (the maximum possible)
kssform  3

#Definitioon of the k-point grid
kptopt  1
ngkpt   4 4 4
nshiftk 1
shiftk  0.5 0.5 0.5

# Definition of the SCF procedure
iscf    -2             # Non self-consistent calculation
getden  1             # Read previous density file
nstep   50
tolwfr  1.0d-10        # Still get it converged
nband  34
diemac 3.5        # Although this is not mandatory, it is worth to
diemix 0.5        # function used as the standard preconditioner


#Definition of the atoms
natom 24
typat 16*1 8*2
toldfe  1.0d-8
xangst -1.770915920   1.256839825  -1.079211626
       -1.156326844   2.649702174  -1.720622083
       -1.180102192  -2.885145227  -0.015882150
        0.268978367  -2.217143196   0.420187286
        0.815634914   0.556314882   1.500261495
        0.432901744   1.858703091   2.612469201
       -1.687632397  -1.257557546   1.839956586
       -1.153134808   0.254543639   2.195829065
        0.988552101  -3.115473480  -1.580657088
        0.463591779  -2.106859074  -2.941603535
        2.721494031   2.989959718  -0.706831304
        1.837223196   2.019236764   0.195625936
        2.745692539   0.034601097  -0.228571029
        2.981538651   0.272971339   1.348134702
       -2.171870314  -0.590821640  -2.364215811
       -1.429592969  -0.888051080  -0.748716697
       -1.838512467   2.369269478  -1.016291640
       -0.728936694  -1.987319326   0.495856040
        0.167830160   0.901308139   2.252217434
       -2.021407178  -0.356002232   2.335649903
        0.335619632  -3.074532487  -2.523892064
        1.777997704   3.008397218  -0.245787912
        2.241855244   0.459793227   0.602171653
       -2.131412127  -0.322996196  -1.201685489