I didn't obtain the "conducti" program to run at ngkpt = 2 2 2, 3 3 3, 4 4 4, and so on, in spite of successful runs of abinit input files to be described just about this way (I tried to compute for Bi) ::
Step 1: generate the wavefunctions for Step 2. A possible input file is as follows:
Code: Select all
ndtset 5
enunit 2
prtvol 1
# - Parameters governing the convergence
ecut 25
nband 30
occopt 7
tsmear 0.01
# - Options for the choice of calculations
ixc 11
nstep 200
# SC run
iscf1 3
toldfe1 1.d-10
nqpt1 0
prtden1 1
# NSC run
iscf2 -2
tolwfr2 1.0d-22
nqpt2 0
getden2 1
getwfk2 1
# ddk response function
iscf3 -3
tolwfr3 1.0d-22
nqpt3 1
qpt3 0.0d0 0.0d0 0.0d0
rfdir3 1 0 0
rfelfd3 2
getwfk3 2
# ddk response function
iscf4 -3
tolwfr4 1.0d-22
nqpt4 1
qpt4 0.0d0 0.0d0 0.0d0
rfdir4 0 1 0
rfelfd4 2
getwfk4 2
# ddk response function
iscf5 -3
tolwfr5 1.0d-22
nqpt5 1
qpt5 0.0d0 0.0d0 0.0d0
rfdir5 0 0 1
rfelfd5 2
getwfk5 2
# - Definition of special k-points
kptopt 1
ngkpt 8 8 8 # This may be increased to test convergence
nshiftk 1
shiftk 0 0 0
wtk 1.0
kptnrm 1
# - Symmetries of the lattice
nsym 0
# This line added when defaults were changed (v5.3) to keep the previous, old behavior
iscf 5
# Data common to the three different datasets
# Definition of the unit cell
acell #specify
angdeg or rprim #specify
# Definition of the atom types
ntypat # specify
znucl #specify
# Definition of the atoms
natom #specify
typat #specify
xred #specify
After running ABINIT, you get the following files: H.o_DS3_1WF145, H.o_DS4_1WF146, H.o_DS5_1WF147, H.o_DS2_WFK.
Step 2: Create an input file such as the following (con.in):Code: Select all
1
H.o_DS3_1WF145
H.o_DS4_1WF146
H.o_DS5_1WF147
H.o_DS2_WFK
1E-02
# paste all the wtk values from the output file of Step 1 here. This may be a long list.
0.005 2.0
!Here is a description of the above lines
!first order wave function file for direction 1 0 0
!first order wave function file for direction 0 1 0
!first order wave function file for direction 0 0 1
!tsmear in Hartree
!wtk as it is written in the outfile
!space between two points, conductivity is compute up to this value in Ha
Then issue the command conducti < con.in
The files with extensions out and sig contain the conductivity data.
The following error was issued:
Code: Select all
Please, give the name of the data file ...
The name of the data file is :
con.in
Give the name of the output file ...
The name of the output file is :
con.out
rprimd(bohr) = 4.95976 0.00000 7.47244
-2.47988 4.29528 7.47244
-2.47988 -4.29528 7.47244
natom = 9
nkpt,mband = 10 45
ecut = 30.00000 Ha
fermie = 0.48492 Ha 13.19537 eV
Temp = 0.00095 Ha 300.00139 Kelvin
At line 250 of file conducti_nc.F90 (unit = 15, file = 'con.in')
Fortran runtime error: End of file
If whoever knows how to solve the problem then please, don't keep silence, better do prompt.
Thanks!
Serge.