ABINIT Discussion Forums

I am trying to run parallel abinit using full parallelization kpt/fft/bands (see the input file below)

I first used the following option for parallel run
paral_kgb 1
npband 2
npkpt 3
npfft 1
wfoptalg 4
fftalg 401
fft_opt_lob 2

and got the error message below

chkinp : 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.

Then gave istwfk 1 and got the message below

-P-0000
-P-0000 kpgsph : BUG -
-P-0000 The variable istwf_k must be between 1 and 9, while
-P-0000 the argument of the routine istwf_k = 52.

which is bizarre since the value given in input is 1.

Thank you in advance for the help

Regards,

Xenophon



THE INPUT FILE
# test on simple diamond structure
acell 2.40416 2.40416 2.40416 Angstr
rprim 1.00000000000000 0.00000000000000 0.00000000000000
0.50000000000000 0.86602540378444 0.00000000000000
0.50000000000000 0.28867513459481 0.81649658092773
chkprim 0
ecut 150.0 eV
ecutsm 13.6057 eV
ionmov 0
nkpt 0
kptopt 1
ngkpt 3 3 3
nshiftk 4
shiftk 0.500000 0.500000 0.500000
0.500000 0.000000 0.000000
0.000000 0.500000 0.000000
0.000000 0.000000 0.500000
nstep 50
ixc 1
nband 6
nsppol 1
natom 2
natrd 2
ntypat 1
occopt 1
prtden 1
toldfe 0.000001 Hartree
typat 1 1
xred 0.0000000000 0.0000000000 0.0000000000
0.2500000000 0.2500000000 0.2500000000
znucl 6

paral_kgb 1
npband 2
npkpt 3
npfft 1
wfoptalg 4
fftalg 111
fft_opt_lob 2
istwfk 1

See the definition of istwfk(nkpt). Set it to
istwfk *1