ABINIT Discussion Forums

Dear all,

I tried to restart my code from a previous run. I changed (input_xo_WFK) to (input_xi_WFK), then I added (restartxf 1) and (irdwfk 1) to the input file as shown below . However, I found the following problems:

1-the code started from the first iteration instead of restarting from the last one.
2-after that first iteration completed, the run aborted with the following error:

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
matr3inv.F90:85:BUG
Attempting to invert real(8) 3x3 array
NaN NaN NaN NaN NaN NaN NaN NaN NaN
==> determinant= NaN is zero.

matr3inv.F90:85:BUG
Attempting to invert real(8) 3x3 array
NaN NaN NaN NaN NaN NaN NaN NaN NaN
==> determinant= NaN is zero.
Action : contact ABINIT group.
Action : contact ABINIT group.


.Delivered 1 WARNINGs and 7 COMMENTs to log file.
-P-0000
-P-0000 leave_new : decision taken to exit ...
--------------------------------------------------------------------------
mpirun noticed that the job aborted, but has no info as to the process
that caused that situation.
--------------------------------------------------------------------------

Any help will be greatly appreciated.

Ahmed,

**********************************************************************************************************************
The Input file:
---------------------

restartxf 1
irdwfk 1

occopt 7
tsmear 0.005
kptopt 1

nshiftk 1
shiftk 0.5 0.5 0
kptrlatt 6 0 0
0 4 0
0 0 1

prtden 1
toldff 1.0d-5
#Optimization of the lattice parameters
optcell 2
ionmov 2
strprecon 0.1
ntime 100
tolmxf 1.0d-4
dilatmx 1.1
ecutsm 0.5
#prtdos 1

prtdos 3
pawprtdos 2
natsph 2
iatsph 3 9
ratsph 1.22 1.65

#Definition of the unit cell
acell 6.140229963 9.83685525 33.194707507
rprim 0 1 0
0 0 1
1 0 0
chkprim 0
#Definition of the atom types
ntypat 2
znucl 8 30

#Definition of the atoms
natom 12
typat 1 1 1 1 1 1 2 2 2 2 2 2
xred 0.000000 0.382600 0.000000
0.500000 0.382600 0.160194
0.000000 0.382600 0.320388
0.500000 0.882600 0.053398
0.000000 0.882600 0.213592
0.500000 0.882600 0.373786
0.000000 0.000000 0.000000
0.500000 0.000000 0.160194
0.000000 0.000000 0.320388
0.500000 0.500000 0.053398
0.000000 0.500000 0.213592
0.500000 0.500000 0.373786

# LDA+U
usepawu 1
lpawu -1 2
upawu 0.0 4.0 eV
jpawu 0.0 0.4 eV

#Definition of the planewave basis set
ecut 35
pawecutdg 70
pawovlp 20
nband 100
nstep 80

#Definition of the SCF procedure

diemac 12.0
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