Dear all
I use the ABINIT 9.10.3 to calculate Dynamical Quadrupoles Tensor, but the errors like this,
— !ERROR
src_file: m_dfptlw_loop.F90
src_line: 563
mpi_rank: 0
message: |
Missing file: scfo_DS3_1WF36
the scf.in file like this
Linear response function and dynamic quadrupoles calculation for GaP
(M. Royo, 7.11.2019)
ndtset 5
#Set 1 : ground state self-consistency
#*************************************
getwfk1 0
kptopt1 1
tolvrs1 1.0d-16
nqpt1 0
rfphon1 0
#Set 2: Response function calculation of d/dk wave function
#**********************************************************
kptopt2 2
iscf2 -3
rfelfd2 2
tolwfr2 1.0d-18
rfdir2 1 1 1
#Set 3: Response function calculation of d2/dkdk wave function
#*************************************************************
kptopt3 2
getddk3 2
iscf3 -3
rf2_dkdk3 1
tolwfr3 1.0d-18
#Set 4 : Response function calculation of Q=0 phonons and electric field
#***********************************************************************
kptopt4 2
getddk4 2
rfelfd4 3
rfphon4 1
rfatpol4 1 3
rfdir4 1 1 1
tolvrs4 1.0d-8
prepalw4 1
#Set 5 : Dynamic Quadrupoles calculation
#***************************************
optdriver5 10
kptopt5 2
get1wf5 4
get1den5 4
getddk5 2
getdkdk5 3
lw_qdrpl5 1
#######################################################################
#Common input variables
#**********************
#autoparal 1
getwfk 1
kptopt 3
rfphon 1
rfatpol 1 3
rfdir 1 1 1
tolvrs 1.0d-10
useylm 1
nqpt 1
qpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
#Definition of the unit cell
#***************************
acell 6.02019330657 6.02019330657 32.1253357665
rprim 1.0 0.0 0.0
-0.5 sqrt(0.75) 0.0
0.0 0.0 1.0
#Definition of the atom types and positions
#******************************************
vacuum 0 0 1
vacwidth 10
ntypat 2
znucl 42 16
natom 3
typat 1 2 2
xred
0.33333333333333333333 0.66666666666666666667 0.0
0.66666666666666666667 0.33333333333333333333 -0.0919442350
0.66666666666666666667 0.33333333333333333333 0.0919442350
#Gives the number of band, explicitely (do not take the default)
#***************************************************************
nband 20
#Exchange-correlation functional
#*******************************
ixc 7
#Definition of the planewave basis set and k-point grid
#******************************************************
ecut 50
ngkpt 12 12 1
nshiftk 1
shiftk
0.0 0.0 0.5
#Definition of the SCF procedure
#*******************************
nstep 200
diemac 4.0
pp_dirpath “/home/guodonglin/Work/abinit-work/test”
pseudos “42mo.14.hgh, 16s.6.hgh”
How to solve this problem, thank you very much.