Hello everyone,
I'm testing the new implementation of DFT+U+V in QE 7.1 and wanted to
run a calculation of the V parameter of Ni(OH)2. Only accounting for the
U parameters doesn't bring any trouble, but when adding any V parameter
to the input, the program calls a segmentation fault. I've tried to run
the example 10 of the HP module, which also adds V parameters, with the
same result.
Find attached my input and my console log.
Best wishes,
Álvaro
alvaro@alvaro-G5-MD:~$ mpirun -np 6 pw.x -in NiOHSCF.in > NiOHSCF.out
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x7f994501dad0 in ???
#1 0x7f994501cc35 in ???
#2 0x7f9944c0e51f in ???
at ./signal/../sysdeps/unix/sysv/linux/x86_64/libc_sigaction.c:0
#3 0x7f9944d7afa6 in ???
at ../sysdeps/x86_64/multiarch/memmove-vec-unaligned-erms.S:394
#4 0x556086f6b10a in card_hubbard
at /home/alvaro/qe-7.1/Modules/read_cards.f90:2495
#5 0x556086f710b4 in __read_cards_module_MOD_read_cards
at /home/alvaro/qe-7.1/Modules/read_cards.f90:229
#0 0x7f5fe86b7ad0 in ???
#1 0x7f5fe86b6c35 in ???
#6 0x556086e9cb4c in __read_input_MOD_read_input_file
at /home/alvaro/qe-7.1/Modules/read_input.f90:67
#7 0x556086a5beea in pwscf
at /home/alvaro/qe-7.1/PW/src/pwscf.f90:84
#8 0x556086a5bc2e in main
at /home/alvaro/qe-7.1/PW/src/pwscf.f90:40
#2 0x7f5fe82a851f in ???
at ./signal/../sysdeps/unix/sysv/linux/x86_64/libc_sigaction.c:0
#3 0x7f5fe8414fa6 in ???
at ../sysdeps/x86_64/multiarch/memmove-vec-unaligned-erms.S:394
#0 0x7fbed264ead0 in ???
#1 0x7fbed264dc35 in ???
#2 0x7fbed223f51f in ???
at ./signal/../sysdeps/unix/sysv/linux/x86_64/libc_sigaction.c:0
#3 0x7fbed23abfa6 in ???
at ../sysdeps/x86_64/multiarch/memmove-vec-unaligned-erms.S:394
#0 0x7f7394c6aad0 in ???
#1 0x7f7394c69c35 in ???
#4 0x564e2840710a in card_hubbard
at /home/alvaro/qe-7.1/Modules/read_cards.f90:2495
#5 0x564e2840d0b4 in __read_cards_module_MOD_read_cards
at /home/alvaro/qe-7.1/Modules/read_cards.f90:229
#6 0x564e28338b4c in __read_input_MOD_read_input_file
at /home/alvaro/qe-7.1/Modules/read_input.f90:67
#2 0x7f739485b51f in ???
at ./signal/../sysdeps/unix/sysv/linux/x86_64/libc_sigaction.c:0
#7 0x564e27ef7eea in pwscf
at /home/alvaro/qe-7.1/PW/src/pwscf.f90:84
#8 0x564e27ef7c2e in main
at /home/alvaro/qe-7.1/PW/src/pwscf.f90:40
#3 0x7f73949c7fa6 in ???
at ../sysdeps/x86_64/multiarch/memmove-vec-unaligned-erms.S:394
#4 0x5612b821110a in card_hubbard
at /home/alvaro/qe-7.1/Modules/read_cards.f90:2495
#5 0x5612b82170b4 in __read_cards_module_MOD_read_cards
at /home/alvaro/qe-7.1/Modules/read_cards.f90:229
#6 0x5612b8142b4c in __read_input_MOD_read_input_file
at /home/alvaro/qe-7.1/Modules/read_input.f90:67
#7 0x5612b7d01eea in pwscf
at /home/alvaro/qe-7.1/PW/src/pwscf.f90:84
#8 0x5612b7d01c2e in main
at /home/alvaro/qe-7.1/PW/src/pwscf.f90:40
#4 0x55b2447dd10a in card_hubbard
at /home/alvaro/qe-7.1/Modules/read_cards.f90:2495
#5 0x55b2447e30b4 in __read_cards_module_MOD_read_cards
at /home/alvaro/qe-7.1/Modules/read_cards.f90:229
#6 0x55b24470eb4c in __read_input_MOD_read_input_file
at /home/alvaro/qe-7.1/Modules/read_input.f90:67
#7 0x55b2442cdeea in pwscf
at /home/alvaro/qe-7.1/PW/src/pwscf.f90:84
#8 0x55b2442cdc2e in main
at /home/alvaro/qe-7.1/PW/src/pwscf.f90:40
#0 0x7f444c766ad0 in ???
#1 0x7f444c765c35 in ???
#0 0x7f83ab529ad0 in ???
#1 0x7f83ab528c35 in ???
#2 0x7f444c35751f in ???
at ./signal/../sysdeps/unix/sysv/linux/x86_64/libc_sigaction.c:0
#2 0x7f83ab11a51f in ???
at ./signal/../sysdeps/unix/sysv/linux/x86_64/libc_sigaction.c:0
#3 0x7f444c4c3fa6 in ???
at ../sysdeps/x86_64/multiarch/memmove-vec-unaligned-erms.S:394
#3 0x7f83ab286fa6 in ???
at ../sysdeps/x86_64/multiarch/memmove-vec-unaligned-erms.S:394
#4 0x56496b19510a in card_hubbard
at /home/alvaro/qe-7.1/Modules/read_cards.f90:2495
#5 0x56496b19b0b4 in __read_cards_module_MOD_read_cards
at /home/alvaro/qe-7.1/Modules/read_cards.f90:229
#4 0x55dc8842f10a in card_hubbard
at /home/alvaro/qe-7.1/Modules/read_cards.f90:2495
#5 0x55dc884350b4 in __read_cards_module_MOD_read_cards
at /home/alvaro/qe-7.1/Modules/read_cards.f90:229
#6 0x56496b0c6b4c in __read_input_MOD_read_input_file
at /home/alvaro/qe-7.1/Modules/read_input.f90:67
#6 0x55dc88360b4c in __read_input_MOD_read_input_file
at /home/alvaro/qe-7.1/Modules/read_input.f90:67
#7 0x56496ac85eea in pwscf
at /home/alvaro/qe-7.1/PW/src/pwscf.f90:84
#8 0x56496ac85c2e in main
at /home/alvaro/qe-7.1/PW/src/pwscf.f90:40
#7 0x55dc87f1feea in pwscf
at /home/alvaro/qe-7.1/PW/src/pwscf.f90:84
#8 0x55dc87f1fc2e in main
at /home/alvaro/qe-7.1/PW/src/pwscf.f90:40
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpirun noticed that process rank 1 with PID 0 on node alvaro-G5-MD exited on
signal 11 (Segmentation fault).
&control
calculation = 'scf'
restart_mode='from_scratch',
prefix='NiOHSCF',
pseudo_dir = './qe-7.1/pseudo/'
outdir = 'NiOHSCF'
/
&system
ibrav=0
nat= 5
ntyp= 3
ecutwfc=80.0
nspin=2
input_dft='PBE'
tot_magnetization=2
starting_magnetization(1)=1
occupations='fixed'
/
&electrons
diagonalization='david'
mixing_mode = 'local-TF'
mixing_beta = 0.7
conv_thr = 1.0d-5
/
ATOMIC_SPECIES
Ni 58.693 ni_pbe_v1.4.uspp.F.UPF
H 1.0079 H.pbe-rrkjus_psl.1.0.0.UPF
O 15.999 O.pbe-n-kjpaw_psl.0.1.UPF
HUBBARD (ortho-atomic)
U Ni-3d 6.9393
U O-2p 8.8027
U H-1s 4.7251
V Ni-3d O-2p 1 20 0.5
ATOMIC_POSITIONS crystal
Ni -0.0000000000 -0.0000000000 0.0000000000
H 0.3333333333 0.6666666667 0.5758621466
H 0.6666666667 0.3333333333 0.4241378534
O 0.3333333333 0.6666666667 0.7854530811
O 0.6666666667 0.3333333333 0.2145469189
*
K_POINTS automatic
5 5 5 0 0 0
CELL_PARAMETERS angstrom
1.587084352 -2.748910733 0.000000000
1.587084352 2.748910733 -0.000000000
0.000000000 -0.000000000 4.643392185
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