problem in Abinit 2 Aymbo conversion
Posted: Thu Nov 05, 2009 10:46 am
hi 2 all,
I tried to convert the KSS file into the yambo inputs but got the following error.
<---> [01] A(binit) 2 Y(ambo)
<---> Checking input file ...yvo_o_DS2_KSS
<---> DBs path set to :.
<---> KSS Header...At line 245 of file hdr_io.f90 (unit = 11, file = 'yvo_o_DS2_KSS')
Fortran runtime error: I/O past end of record on unformatted file
[sushil@localhost Abinit]$
i run the command
.../a2y -F yvo_o_DS2_KSS
My input files is listed below
# Data common to the three different datasets
acell 13.451637 13.451637 11.885054
rprim
1.000000 0.000000 0.000000
0.000000 1.000000 0.000000
0.000000 0.000000 1.000000
#Definition of the atom types
# 24 kind of atoms
# ['O', 'V', 'Y']
ntypat 3
znucl 8 23 39
chkprim 0
#Definition of tha atoms
natom 24
typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3
xred
0.0 0.4342 0.2008
0.5 0.9342 0.7008
0.5 0.5658 0.7008
0.0 0.0658 0.2008
0.8158 0.75 0.4508
0.6842 0.25 0.9508
0.5 0.4342 0.2992
0.0 0.9342 0.7992
0.0 0.5658 0.7992
0.5 0.0658 0.2992
0.6842 0.75 0.0492
0.8158 0.25 0.5492
0.1842 0.25 0.5492
0.3158 0.75 0.0492
0.3158 0.25 0.9508
0.1842 0.75 0.4508
0.0 0.25 0.375
0.5 0.75 0.875
0.0 0.75 0.625
0.5 0.25 0.125
0.0 0.75 0.125
0.5 0.25 0.625
0.5 0.75 0.375
0.0 0.25 0.875
diemac 12.0 # Although this is not mandatory, it is worth to
# Definition of the plane-wave basis set
ecut 10.0 # Kinetic energy cut-off, in Hartree
# Definition of the SCF procedure
nstep 500 # Maximum number of SCF cycles
# Step 1: determine the ground state
iscf1 3 # Algorithm: Anderson mixing of the potential
nband1 150 # Number of bands
tolwfr1 1.0d-16 # Tolerance on wavefunctions to stop SCF cycles
kptopt1 1 # Automatic generation of k-points
ngkpt1 4 4 4 # Number of grid points for k-point generation
prtden1 1 # Store electronic density in a file
# Step 2: obtain the Kohn-Sham band structure
getden2 1 # Read electronic density from step 1
iscf2 -2 # Non self-consistent calculation
tolwfr2 1.0d-16 # Tolerance on wavefunctions
nband2 150 # Number of bands for the system
nbandkss2 150 # Number of bands to output to the KSS file
kssform2 3 # Format of the KSS file
kptopt2 1 # Automatic generation of k-points
ngkpt2 4 4 4 # Number of grid points for k-point generation
symmorphi2 1 # Disallow non-symmorphic operations (required)
istwfk2 10*1 # Wavefunction storage mode for each k-point
thanks in advance
dev
I tried to convert the KSS file into the yambo inputs but got the following error.
<---> [01] A(binit) 2 Y(ambo)
<---> Checking input file ...yvo_o_DS2_KSS
<---> DBs path set to :.
<---> KSS Header...At line 245 of file hdr_io.f90 (unit = 11, file = 'yvo_o_DS2_KSS')
Fortran runtime error: I/O past end of record on unformatted file
[sushil@localhost Abinit]$
i run the command
.../a2y -F yvo_o_DS2_KSS
My input files is listed below
# Data common to the three different datasets
acell 13.451637 13.451637 11.885054
rprim
1.000000 0.000000 0.000000
0.000000 1.000000 0.000000
0.000000 0.000000 1.000000
#Definition of the atom types
# 24 kind of atoms
# ['O', 'V', 'Y']
ntypat 3
znucl 8 23 39
chkprim 0
#Definition of tha atoms
natom 24
typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3
xred
0.0 0.4342 0.2008
0.5 0.9342 0.7008
0.5 0.5658 0.7008
0.0 0.0658 0.2008
0.8158 0.75 0.4508
0.6842 0.25 0.9508
0.5 0.4342 0.2992
0.0 0.9342 0.7992
0.0 0.5658 0.7992
0.5 0.0658 0.2992
0.6842 0.75 0.0492
0.8158 0.25 0.5492
0.1842 0.25 0.5492
0.3158 0.75 0.0492
0.3158 0.25 0.9508
0.1842 0.75 0.4508
0.0 0.25 0.375
0.5 0.75 0.875
0.0 0.75 0.625
0.5 0.25 0.125
0.0 0.75 0.125
0.5 0.25 0.625
0.5 0.75 0.375
0.0 0.25 0.875
diemac 12.0 # Although this is not mandatory, it is worth to
# Definition of the plane-wave basis set
ecut 10.0 # Kinetic energy cut-off, in Hartree
# Definition of the SCF procedure
nstep 500 # Maximum number of SCF cycles
# Step 1: determine the ground state
iscf1 3 # Algorithm: Anderson mixing of the potential
nband1 150 # Number of bands
tolwfr1 1.0d-16 # Tolerance on wavefunctions to stop SCF cycles
kptopt1 1 # Automatic generation of k-points
ngkpt1 4 4 4 # Number of grid points for k-point generation
prtden1 1 # Store electronic density in a file
# Step 2: obtain the Kohn-Sham band structure
getden2 1 # Read electronic density from step 1
iscf2 -2 # Non self-consistent calculation
tolwfr2 1.0d-16 # Tolerance on wavefunctions
nband2 150 # Number of bands for the system
nbandkss2 150 # Number of bands to output to the KSS file
kssform2 3 # Format of the KSS file
kptopt2 1 # Automatic generation of k-points
ngkpt2 4 4 4 # Number of grid points for k-point generation
symmorphi2 1 # Disallow non-symmorphic operations (required)
istwfk2 10*1 # Wavefunction storage mode for each k-point
thanks in advance
dev