[QE-users] strange problem with new Hubbard input
Paolo Giannozzi
paolo.giannozzi at uniud.it
Thu May 19 13:49:10 CEST 2022
It seems to work for the latest development version. Note that a problem
was fixed one week ago.
Paolo
On 5/11/22 13:26, Sergey Lisenkov wrote:
> 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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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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