Hi
I am trying to run test calculation of quadrupole tensor for GaP. But I am consistently facing the error:
Cannot find file: gap_1o_DS4_DEN11
I am new to Abinit and unable to resolve the issue. Any help is appreciated.
Thanks
Input file:
ndtset 5
#Set 1 : ground state self-consistency
#*************************************
getwfk1 0
kptopt1 1
tolvrs1 1.0d-18
nqpt1 0
rfphon1 0
#Set 2: Response function calculation of d/dk wave function
#**********************************************************
kptopt2 2
iscf2 -3
rfelfd2 2
tolwfr2 1.0d-20
rfphon2 0
#Set 3: Response function calculation of d2/dkdk wave function
#*************************************************************
kptopt3 2
getddk3 2
iscf3 -3
rf2_dkdk3 3
tolwfr3 1.0d-20
rfphon3 0
#Set 4 : Response function calculation of Q=0 phonons and electric field
#***********************************************************************
kptopt4 2
getddk4 2
rfelfd4 3
rfphon4 1
tolvrs4 1.0d-8
prepalw4 2
#Set 5 : Dynamic Quadrupoles calculation
#***************************************
optdriver5 10
kptopt5 2
get1wf5 4
get1den5 4
getddk5 2
getdkdk5 3
lw_qdrpl5 1
#######################################################################
#Common input variables
#**********************
getwfk 1
kptopt 3
rfphon 1
rfatpol 1 2
tolvrs 1.0d-8
useylm 1
nqpt 1
qpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
#Definition of the unit cell
#***************************
acell 1.0 1.0 1.0
rprim 0.000000000000 5.023016083002 5.023016083002
5.023016083002 0.000000000000 5.023016083002
5.023016083002 5.023016083002 0.000000000000
#Definition of the atom types and positions
#******************************************
ntypat 2
znucl 31 15
natom 2
typat 1 2
xred
0.0000000 0.0000000 0.0000000
0.2500000 0.2500000 0.2500000
#Gives the number of band, explicitely (do not take the default)
#***************************************************************
nband 12
#Exchange-correlation functional
#*******************************
ixc 7
#Definition of the planewave basis set and k-point grid
#******************************************************
ecut 6.258793
ngkpt 4 4 4
nshiftk 4
shiftk 0.5 0.5 0.5
0.5 0.0 0.0
0.0 0.5 0.0
0.0 0.0 0.5
#Definition of the SCF procedure
#*******************************
nstep 100
diemac 12.0
pseudos “31-Ga.GGA.fhi, 15-P.GGA.fhi”
Version: 9.8.4 No. of cores 24
Comments and Errors for DATASET 5:
— !COMMENT
src_file: m_hdr.F90
src_line: 4038
message: |
input nkpt=128 not equal disk file nkpt=10
— !COMMENT
src_file: m_hdr.F90
src_line: 4286
message: |
input kptopt = 2 /= disk file kptopt = 1
— !WARNING
src_file: m_hdr.F90
src_line: 4307
message: |
input ival=0 not equal disk file ival=4
— !COMMENT
src_file: m_hdr.F90
src_line: 4581
message: |
Restart of self-consistent calculation need translated wavefunctions.
…
Indeed, critical differences between current calculation and
restart file have been detected in:
* the number, position, or weight of k-points
* the format of wavefunctions (istwfk)
— !ERROR
src_file: m_ioarr.F90
src_line: 1034
mpi_rank: 0
message: |
Cannot find file: gap_1o_DS4_DEN11
…
abinit_abort: decision taken to exit. Check above messages for more info
Abort(13) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 13) - process 0