gwcalctyp 10 in version 6.4.2
Posted: Wed Jan 05, 2011 12:28 pm
Dear abiniters,
I do some GW calculations with abinit, I was using the version 6.0.4, but since I wanted to exploit the new features of abinit to save time (e.g. symsigma) I migrate to version 6.4.2.
Everything is fine with both version as long as I use gwcalctyp<10 but then I tried gwcalctyp=10 with the version 6.4.2 and I encounter an error message:
(k,b,s) stated owned by rank: 0
ug stored at (spin, ik_ibz) 1 1
8 9 10 16 32 48
64 80 96 112 128 144
160 176 192
....
....[here is a line for each k point]
....
ug stored at (spin, ik_ibz) 1 85
7 8 9 10 16 32
48 64 80 96 112 128
144 160 176 192
Subroutine Unknown:0:ERROR
Nobody has (band1, ik_ibz) (band2, ikp_ibz) spin: 7 2 8 2 1
I assume that this has something to do with the bands distributed on processors (I had a quick look at the 66_wfs/m_wfs.F90 subroutine), It seems that all the bands are not here but I don't understand why?
I did the same calculation with the version 6.0.4 and abinit doesn't complain, but this test was not present at that time in the 66_wfs/m_wfs.F90 subroutine. I have seen in the release notes that the new variables like gw_sctype are now available, but I am not sure that this will influence (fix the problem for) my calculation.
Here is a copy of my input file:
ndtset 6
gwpara 2 # parallelization over bands instead of k-point
gwcalctyp 10 # 22: scGW + contour integral, 10: self-consistency on energies only and PP model, 0: no self-consistency and PP model
ppmodel 1 # 1 (default): ppmodel from Godby and Needs, 0: numerical integration (contour integral) from Lebegue et al.
#gwcomp 1 # (0: default). 1: to improve the completeness in a truncated sum over states
#gwencomp 3.0 # default: 2 Ha, maybe not the optimum but should be ok according to the paper Bruneval PRB 2008
# Calculation of the screening (epsilon^-1 matrix)
#optdriver1 3 # Screening calculation
#getkss1 1 # Obtain KSS file from previous dataset
##getqps1 -1
#nband1 17 # Bands to be used in the screening calculation
#nband1 300 # Bands to be used in the screening calculation
#npwwfn1 965 # should correspond to 16.68 Ha
#npweps1 283 # 6.95 Ha
#ppmfrq1 16.7 eV # Imaginary frequency where to calculate the screening
#awtr1 0 # Note : the default awtr 1 is better
# Calculation of the Self-Energy matrix elements (GW corrections)
optdriver 4 # Self-Energy calculation
#symsigma 1 # Take into account the symmetry of the k points in sigma
getkss 1 # Obtain KSS file from dataset 1
getscr 1 # Obtain SCR file from previous dataset
getqps? -1 # Get eigenvalues from previous step
nband 200 # Bands to be used in the Self-Energy calculation
npwwfn 2445 # Planewaves to be used to represent the wavefunctions (16.68 Ha)
npwsigx 1989 # Dimension of the G sum in Sigma_x
# (the dimension in Sigma_c is controlled by npweps)
nkptgw 85 # number of k-point where to calculate the GW correction
kptgw # k-points
-6.25000000E-02 -6.25000000E-02 0.00000000E+00
-6.25000000E-02 -1.87500000E-01 0.00000000E+00
-1.25000000E-01 -1.25000000E-01 0.00000000E+00
-6.25000000E-02 -1.25000000E-01 6.25000000E-02
....
bdgw 9 10 # calculate GW corrections for bands from 4 to 5
9 10
9 10
9 10
9 10
....
# Data common to the three different datasets
# Definition of the unit cell: fcc
acell 3*10.658 # Default unit is bohr
rprim 0.0 0.5 0.5 # FCC primitive vectors (to be scaled by acell)
0.5 0.0 0.5
0.5 0.5 0.0
# Definition of the atom types
ntypat 2 # There is only one type of atom
znucl 31 33 # 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 Silicon.
# Definition of the atoms
natom 2 # There are two atoms
typat 1 2 # They both are of type 1, that is, Silicon.
xred # Reduced coordinate of atoms
0.0 0.0 0.0
0.25 0.25 0.25
# Definition of the k-point grid
kptopt 1
ngkpt 8 8 8
nshiftk 4
shiftk 0.0 0.0 0.0 # These shifts will be the same for all grids
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
istwfk *1 # avoid the time-reversal symmetry
# Treatment of the non-symmorphic operations
symmorphi 1 # default 1: take advantage of the non-symmorphic symmetries
# Definition of the planewave basis set (at convergence 16 Rydberg 8 Hartree)
#ecut 12.0 # Maximal kinetic energy cut-off, in Hartree
# Definition of the SCF procedure
nstep 10 # Maximal number of SCF cycles
toldfe 1.0d-6 # Will stop when this tolerance is achieved on total energy
diemac 12.0 # Although this is not mandatory, it is worth to
# precondition the SCF cycle. The model dielectric
# function used as the standard preconditioner
# is described in the "dielng" input variable section.
# Here, we follow the prescription for bulk silicon.
Thanks in advance for any help
Best wishes for this new year
PPY
I do some GW calculations with abinit, I was using the version 6.0.4, but since I wanted to exploit the new features of abinit to save time (e.g. symsigma) I migrate to version 6.4.2.
Everything is fine with both version as long as I use gwcalctyp<10 but then I tried gwcalctyp=10 with the version 6.4.2 and I encounter an error message:
(k,b,s) stated owned by rank: 0
ug stored at (spin, ik_ibz) 1 1
8 9 10 16 32 48
64 80 96 112 128 144
160 176 192
....
....[here is a line for each k point]
....
ug stored at (spin, ik_ibz) 1 85
7 8 9 10 16 32
48 64 80 96 112 128
144 160 176 192
Subroutine Unknown:0:ERROR
Nobody has (band1, ik_ibz) (band2, ikp_ibz) spin: 7 2 8 2 1
I assume that this has something to do with the bands distributed on processors (I had a quick look at the 66_wfs/m_wfs.F90 subroutine), It seems that all the bands are not here but I don't understand why?
I did the same calculation with the version 6.0.4 and abinit doesn't complain, but this test was not present at that time in the 66_wfs/m_wfs.F90 subroutine. I have seen in the release notes that the new variables like gw_sctype are now available, but I am not sure that this will influence (fix the problem for) my calculation.
Here is a copy of my input file:
ndtset 6
gwpara 2 # parallelization over bands instead of k-point
gwcalctyp 10 # 22: scGW + contour integral, 10: self-consistency on energies only and PP model, 0: no self-consistency and PP model
ppmodel 1 # 1 (default): ppmodel from Godby and Needs, 0: numerical integration (contour integral) from Lebegue et al.
#gwcomp 1 # (0: default). 1: to improve the completeness in a truncated sum over states
#gwencomp 3.0 # default: 2 Ha, maybe not the optimum but should be ok according to the paper Bruneval PRB 2008
# Calculation of the screening (epsilon^-1 matrix)
#optdriver1 3 # Screening calculation
#getkss1 1 # Obtain KSS file from previous dataset
##getqps1 -1
#nband1 17 # Bands to be used in the screening calculation
#nband1 300 # Bands to be used in the screening calculation
#npwwfn1 965 # should correspond to 16.68 Ha
#npweps1 283 # 6.95 Ha
#ppmfrq1 16.7 eV # Imaginary frequency where to calculate the screening
#awtr1 0 # Note : the default awtr 1 is better
# Calculation of the Self-Energy matrix elements (GW corrections)
optdriver 4 # Self-Energy calculation
#symsigma 1 # Take into account the symmetry of the k points in sigma
getkss 1 # Obtain KSS file from dataset 1
getscr 1 # Obtain SCR file from previous dataset
getqps? -1 # Get eigenvalues from previous step
nband 200 # Bands to be used in the Self-Energy calculation
npwwfn 2445 # Planewaves to be used to represent the wavefunctions (16.68 Ha)
npwsigx 1989 # Dimension of the G sum in Sigma_x
# (the dimension in Sigma_c is controlled by npweps)
nkptgw 85 # number of k-point where to calculate the GW correction
kptgw # k-points
-6.25000000E-02 -6.25000000E-02 0.00000000E+00
-6.25000000E-02 -1.87500000E-01 0.00000000E+00
-1.25000000E-01 -1.25000000E-01 0.00000000E+00
-6.25000000E-02 -1.25000000E-01 6.25000000E-02
....
bdgw 9 10 # calculate GW corrections for bands from 4 to 5
9 10
9 10
9 10
9 10
....
# Data common to the three different datasets
# Definition of the unit cell: fcc
acell 3*10.658 # Default unit is bohr
rprim 0.0 0.5 0.5 # FCC primitive vectors (to be scaled by acell)
0.5 0.0 0.5
0.5 0.5 0.0
# Definition of the atom types
ntypat 2 # There is only one type of atom
znucl 31 33 # 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 Silicon.
# Definition of the atoms
natom 2 # There are two atoms
typat 1 2 # They both are of type 1, that is, Silicon.
xred # Reduced coordinate of atoms
0.0 0.0 0.0
0.25 0.25 0.25
# Definition of the k-point grid
kptopt 1
ngkpt 8 8 8
nshiftk 4
shiftk 0.0 0.0 0.0 # These shifts will be the same for all grids
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
istwfk *1 # avoid the time-reversal symmetry
# Treatment of the non-symmorphic operations
symmorphi 1 # default 1: take advantage of the non-symmorphic symmetries
# Definition of the planewave basis set (at convergence 16 Rydberg 8 Hartree)
#ecut 12.0 # Maximal kinetic energy cut-off, in Hartree
# Definition of the SCF procedure
nstep 10 # Maximal number of SCF cycles
toldfe 1.0d-6 # Will stop when this tolerance is achieved on total energy
diemac 12.0 # Although this is not mandatory, it is worth to
# precondition the SCF cycle. The model dielectric
# function used as the standard preconditioner
# is described in the "dielng" input variable section.
# Here, we follow the prescription for bulk silicon.
Thanks in advance for any help
Best wishes for this new year
PPY