Dear developers,
I have a strange problem with running pw.x using new Hubbard input tags. It is quite strange, because I was able to use it for small cell (to get U values from HP), but when I submit a job with calculated U, the job crashes with messages:
Program PWSCF v.7.0 starts on 11May2022 at 6:39:34
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 400 processors
MPI processes distributed on 10 nodes
175714 MiB available memory on the printing compute node when the environment starts
Reading input from optgeo.in
malloc(): invalid size (unsorted)
Program received signal SIGABRT: Process abort signal.
acktrace for this error:
#0 0x2000003bcd8f in ???
#1 0x2000003bb657 in ???
#2 0x2000000604a7 in ???
#3 0x200000803708 in ???
#4 0x2000007e3bcb in ???
#5 0x20000084f15b in ???
#6 0x200000859fc7 in ???
#7 0x20000085dc33 in ???
#8 0x20000085fe3f in ???
#9 0x104c5a3f in __parser_MOD_get_field
at /p/home/sergeyl/q-e/Modules/parser.f90:272
#10 0x103fbf03 in card_hubbard
at /p/home/sergeyl/q-e/Modules/read_cards.f90:2188
#11 0x1040778f in __read_cards_module_MOD_read_cards
at /p/home/sergeyl/q-e/Modules/read_cards.f90:220
#12 0x103693eb in __read_input_MOD_read_input_file
at /p/home/sergeyl/q-e/Modules/read_input.f90:67
#13 0x10006f23 in pwscf
at /p/home/sergeyl/q-e/PW/src/pwscf.f90:84
#14 0x10006c33 in main
at /p/home/sergeyl/q-e/PW/src/pwscf.f90:40
#0 0x2000003bcd8f in ???
Input file is here:
&CONTROL
calculation = 'vc-relax'
etot_conv_thr = 1.4000000000d-06
forc_conv_thr = 1.0000000000d-04
outdir = './out/'
prefix = 'VSE2L'
tprnfor = .true.
tstress = .true.
verbosity = 'low'
/
&SYSTEM
degauss = 0.01
ecutrho = 320.0
ecutwfc = 40.0
ibrav = 0
nat = 96
nosym = .false.
nspin = 2
ntyp = 2
occupations = 'smearing'
smearing = 'cold'
starting_magnetization(1) = 0.8
starting_magnetization(2) = 0.1
/
&ELECTRONS
conv_thr = 1.0d-8
electron_maxstep = 80
scf_must_converge = .false.
mixing_beta = 0.1
startingpot = 'file'
mixing_mode = 'local-TF'
/
&ions
ion_dynamics = 'bfgs'
/
&cell
cell_dynamics = 'bfgs'
press_conv_thr = 0.5
cell_dofree = '2Dxy'
press = 0.0
/
ATOMIC_SPECIES
V 50.9415 v_pbe_v1.4.uspp.F.UPF
Se 78.96 Se_pbe_v1.uspp.F.UPF
CELL_PARAMETERS angstrom
13.3071203232 0.0000000000 0.0000000000
-6.6535601616 11.5243042511 0.0000000000
0.0000000000 0.0000000000 30.0000000000
ATOMIC_POSITIONS (crystal)
Se 0.08333300 0.16666700 0.94599003
Se 0.08333300 0.41666701 0.94599003
Se 0.08333300 0.66666698 0.94599003
Se 0.08333300 0.91666698 0.94599003
Se 0.33333299 0.16666700 0.94599003
Se 0.33333299 0.41666701 0.94599003
Se 0.33333299 0.66666698 0.94599003
Se 0.33333299 0.91666698 0.94599003
Se 0.58333302 0.16666700 0.94599003
Se 0.58333302 0.41666701 0.94599003
Se 0.58333302 0.66666698 0.94599003
Se 0.58333302 0.91666698 0.94599003
Se 0.83333302 0.16666700 0.94599003
Se 0.83333302 0.41666701 0.94599003
Se 0.83333302 0.66666698 0.94599003
Se 0.83333302 0.91666698 0.94599003
Se 0.16666700 0.08333300 0.05401000
Se 0.16666700 0.33333299 0.05401000
Se 0.16666700 0.58333302 0.05401000
Se 0.16666700 0.83333302 0.05401000
Se 0.41666701 0.08333300 0.05401000
Se 0.41666701 0.33333299 0.05401000
Se 0.41666701 0.58333302 0.05401000
Se 0.41666701 0.83333302 0.05401000
Se 0.66666698 0.08333300 0.05401000
Se 0.66666698 0.33333299 0.05401000
Se 0.66666698 0.58333302 0.05401000
Se 0.66666698 0.83333302 0.05401000
Se 0.91666698 0.08333300 0.05401000
Se 0.91666698 0.33333299 0.05401000
Se 0.91666698 0.58333302 0.05401000
Se 0.91666698 0.83333302 0.05401000
Se 0.08333300 0.16666700 0.15910000
Se 0.08333300 0.41666701 0.15910000
Se 0.08333300 0.66666698 0.15910000
Se 0.08333300 0.91666698 0.15910000
Se 0.33333299 0.16666700 0.15910000
Se 0.33333299 0.41666701 0.15910000
Se 0.33333299 0.66666698 0.15910000
Se 0.33333299 0.91666698 0.15910000
Se 0.58333302 0.16666700 0.15910000
Se 0.58333302 0.41666701 0.15910000
Se 0.58333302 0.66666698 0.15910000
Se 0.58333302 0.91666698 0.15910000
Se 0.83333302 0.16666700 0.15910000
Se 0.83333302 0.41666701 0.15910000
Se 0.83333302 0.66666698 0.15910000
Se 0.83333302 0.91666698 0.15910000
Se 0.16666700 0.08333300 0.84090000
Se 0.16666700 0.33333299 0.84090000
Se 0.16666700 0.58333302 0.84090000
Se 0.16666700 0.83333302 0.84090000
Se 0.41666701 0.08333300 0.84090000
Se 0.41666701 0.33333299 0.84090000
Se 0.41666701 0.58333302 0.84090000
Se 0.41666701 0.83333302 0.84090000
Se 0.66666698 0.08333300 0.84090000
Se 0.66666698 0.33333299 0.84090000
Se 0.66666698 0.58333302 0.84090000
Se 0.66666698 0.83333302 0.84090000
Se 0.91666698 0.08333300 0.84090000
Se 0.91666698 0.33333299 0.84090000
Se 0.91666698 0.58333302 0.84090000
Se 0.91666698 0.83333302 0.84090000
V 0.00000000 0.00000000 0.89345002
V 0.00000000 0.25000000 0.89345002
V 0.00000000 0.50000000 0.89345002
V 0.00000000 0.75000000 0.89345002
V 0.25000000 0.00000000 0.89345002
V 0.25000000 0.25000000 0.89345002
V 0.25000000 0.50000000 0.89345002
V 0.25000000 0.75000000 0.89345002
V 0.50000000 0.00000000 0.89345002
V 0.50000000 0.25000000 0.89345002
V 0.50000000 0.50000000 0.89345002
V 0.50000000 0.75000000 0.89345002
V 0.75000000 0.00000000 0.89345002
V 0.75000000 0.25000000 0.89345002
V 0.75000000 0.50000000 0.89345002
V 0.75000000 0.75000000 0.89345002
V 0.00000000 0.00000000 0.10655000
V 0.00000000 0.25000000 0.10655000
V 0.00000000 0.50000000 0.10655000
V 0.00000000 0.75000000 0.10655000
V 0.25000000 0.00000000 0.10655000
V 0.25000000 0.25000000 0.10655000
V 0.25000000 0.50000000 0.10655000
V 0.25000000 0.75000000 0.10655000
V 0.50000000 0.00000000 0.10655000
V 0.50000000 0.25000000 0.10655000
V 0.50000000 0.50000000 0.10655000
V 0.50000000 0.75000000 0.10655000
V 0.75000000 0.00000000 0.10655000
V 0.75000000 0.25000000 0.10655000
V 0.75000000 0.50000000 0.10655000
V 0.75000000 0.75000000 0.10655000
K_POINTS automatic
2 2 1 0 0 0
HUBBARD {ortho-atomic}
U V-3d 5.3
It does work if I remove "HUBBARD" card. I cannot see what is wrong. The file was created in linux, so no bad characters. any idea?
thanks,
Sergey
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