I'm using abinit 7.2.1 with the following input:
Code: Select all
# DOS
#Definition of lattice parameters
#********************************
acell 1.0 1.0 1.0 Angstr
rprim 5.2839999199 0.0000000000 0.0000000000
0.0000000000 5.2839999199 0.0000000000
0.0000000000 0.0000000000 9.0594997406
#Definition of atomic positions and types
#*************************************
spgroup 113
brvltt -1
# chkprim 0
spgaxor 1
natom 18
ntypat 4
# Cd Te Mo O
znucl 48 52 42 8
typat 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4
xred 0.000000000 0.000000000 0.000000000
0.500000000 0.500000000 0.000000000
0.000000000 0.500000000 0.257900000
0.500000000 0.000000000 0.742100000
0.000000000 0.500000000 0.685199976
0.500000000 0.000000000 0.314800024
0.695999980 0.195999995 0.433999985
0.304000020 0.804000020 0.433999985
0.195999995 0.304000020 0.565999985
0.804000020 0.695999980 0.565999985
0.218999997 0.718999982 0.796000004
0.781000018 0.281000018 0.796000004
0.718999982 0.781000018 0.203999996
0.281000018 0.218999997 0.203999996
0.202000007 0.702000022 0.112999998
0.797999978 0.297999978 0.112999998
0.702000022 0.797999978 0.887000024
0.297999978 0.202000007 0.887000024
ixc 3
#Parameters of the SCF cycles
#****************************
iscf 4
nstep 150
usepawu 1
lpawu -1 -1 2 -1
upawu 0.0 0.0 4.0 0.0 eV
jpawu 0.0 0.0 0.0 0.0 eV
pawecutdg 800 eV
usexcnhat 1
pawovlp 7.20 #% spheres overlap allowed
#Plane wave basis and k-point grid
#*********************************
ecut 800 eV
ecutsm 0.5
ngkpt 5 5 5
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
ndtset 2 jdtset 1 2
#DATASET1 : scf calculation: GS WF in the BZ
#********************************************
prtden1 1
kptopt1 1
toldfe1 1.0d-12
##DATASET2 : non scf calculation: GS WF in the whole BZ - DOS with tetrahedron method
##***********************************************************************************
dosdeltae2 0.0069986 eV
prtdos2 3
prtdosm2 1
tolwfr2 1.0d-22
getden2 1
kptopt2 2
iscf2 -2
getwfk2 1
nband2 120
if I run it in serial mode it works, but if I run it in parallel abinit stops with the following error:
Subroutine Unknown:0:ERROR
Only the gamma point can use time-reversal and wfoptalg=4 or 14
Action : put istwfk to 1 or remove k points with half integer coordinates
Also contact ABINIT group to say that you need that option.
chkinp: WARNING -
When k-points/bands/FFT parallelism is activated
(paral_kgb=1), only MPI-IO input/output is allowed !
accesswff/=1 in your input file
You will not be able to perform input/output !
Subroutine Unknown:0:ERROR
One of the components of istwfk is not equal to 1 or 2.
Time-reversal symmetry is not yet programmed in the case of band-FFT parallelization.
Action : set istwfk to 1 or 2 for all k-points
I tried to set istwfk = 1*63 but I get this error:
inread : ERROR -
Attempted to read ndig= 4 integer digits,
from string(1:ndig)= ECUT, to initialize an integer variable
inarray :
An error occurred reading data for keyword " ISTWFK",
looking for 18 array elements.
if I set istwfk = 1*18 it looks for 63 array elements.
Thanks a lot in advance for your help
Best
Antonio
