ABINIT Discussion Forums

Hello,

I am a beginner on the use of abinit.
I try to determine the Hubbard term of oxygen by using O.LDA_PW-JTH.xml to perform LDA+U calculations but I get an error that is as follows :

first without variable chkprim
--- !ERROR
message: |
According to the symmetry finder, the unit cell is
NOT primitive. The multiplicity is2 .
The use of non-primitive unit cells is allowed
only when the input variable chkprim is 0.
Action : either change your unit cell (rprim or angdeg),
or set chkprim to 0.
src_file: chkprimit.F90

if i insert it the error is :

*** Process received signal ***
Signal: Segmentation fault (11)
Signal code: Address not mapped (1)
Failing at address: 0x10782a9d0
[ 0] /lib64/libpthread.so.0() [0x3455a0f710]
[ 1] /share/apps/abinit/bin/abinit(pawpuxinit_+0x3124) [0xb02804]
[ 2] /share/apps/abinit/bin/abinit(gstate_+0xb449) [0x4ed7c9]
[ 3] /share/apps/abinit/bin/abinit(gstateimg_+0x21a1) [0x45fa21]
[ 4] /share/apps/abinit/bin/abinit(driver_+0xbe35) [0x4536a5]
[ 5] /share/apps/abinit/bin/abinit(MAIN__+0xf28) [0x445098]
[ 6] /share/apps/abinit/bin/abinit(main+0x2a) [0x155706a]
[ 7] /lib64/libc.so.6(__libc_start_main+0xfd) [0x347201ed1d]
[ 8] /share/apps/abinit/bin/abinit() [0x4440a9]
*** End of error message ***

My input file follows tudet_1.in of tutorials.

#Unit cell
acell 10.21013643 6.4798367285 9.611096333

spgroup 12
angdeg 90.0 132.53 90.0
chkprim 0
#Spin polarization
#nsppol 1 #1 unpolarized / 2 polarized
#spinat 0 0 2.843062
# 0 0 2.843062

#Definition of the atom types
ntypat 1
znucl 8

#Definition of the atoms
natom 2
#natrd 2
typat 1 1 # atomic types
xred
0.0 0.0 0.0
1/2 1/2 0.0
ecut 35 # Energy cutoff
pawecutdg 88 # pawecutdg > 2*ecut
nband 20 #

#Definition of the SCF procedure
nstep 25 # max number SCF cycles
tolvrs 10d-8

#Definition of the k-point grid
kptopt 1 # 1: automatic generation of k points
ngkpt 4 4 4 # n x n x n
nshiftk 1
shiftk 0.0 0.0 0.0

#Smearing
# occopt 7
# tsmear 0.05 eV

#DFT+U
usepawu 1 # 1 at lim dble cnt / 2 rnd m fld dle cnt
lpawu 2 # ang moments corrrected

#Save disk space & Miscelaneous
prteig 0
prtden 1 # This is the default value
optforces 2


#%%<BEGIN TEST_INFO>
#%% [setup]


If the spgroup is not suitable which is the rprim definition for a moniclic structure like this one to include it in the input file ?
What error did I make in the definition of the input file?

Thank you in advance for your help

Dear kittysoman2013,
Once you add chkprim=0, I'm not sure you can still use the spgroup flag.
Your error message is a segmentation fault such that it can be difficult to know its origin (memory allocation problem).
Looking at your input I see that you did not initialized all the flags for +U, you have usepawu and lpawu but you did not specify upawu (the value of U), right?
Best wishes,
Eric