Begin forwarded message:
>
> From: Microsoft.com team <[email protected]>
> Date: 29 Aug 2024 at 18:26
> To: General discussion list for Quantum ESPRESSO developers
> <[email protected]>
> Subject: Fwd: Termination of magnetic calulations
>
>
>
>
> Dear qe team
>
> I am trying to perform band structure calculations on BiFeO3 AFM compound but
> at the early beginning the run terminated !!!!. I think that my inps gules
> are fine. I attached herein my files.
>
> Thanks alot
>
> Dr. Tarek Hammad.
>
>
>
>
>
>
>
>
> Begin forwarded message:
>
>
>
>
>
>
> >
> > From: Tarek <[email protected]>
> > Date: 29 Aug 2024 at 16:13
> > To: Gavin Abo <[email protected]>
> > Subject: Termination of magnetic calulations
> >
> >
> > Dear Prof. Gavin
> >
> > I hope my message finds you very well.
> >
> > In fact, I ran DFT calculations on BiFeO3 antiferromagnetic compound
> > using q-e-qe-6.7.0 code .
> >
> > The termination of the calculations was found in bands calculation !!!.
> >
> > I tried all the best to overcome the problem but no way !!!!!.
> >
> > Here, in this message I attach the input files and the return message of
> > termination.
> >
> > Please, I hope to help me.
> >
> > Thanks a lot in advance.
> >
> > Yours sincerely
> >
> > Tarek Hammad.
> >
>
tarek@tarek-Latitude-E6430:~$ cd /home/tarek/Desktop/BiFeO3/
tarek@tarek-Latitude-E6430:~/Desktop/BiFeO3$ ls
BiFeO3_bands.in BiFeO3.hub3 BiFeO3.save BiFeO3.wfc2 input_tmp.in
BiFeO3_bands.out BiFeO3.hub4 BiFeO3.scf.in BiFeO3.wfc3
BiFeO3.hub1 BiFeO3.nscf.in BiFeO3.scf.out BiFeO3.wfc4
BiFeO3.hub2 BiFeO3.nscf.out BiFeO3.wfc1 BiFeO3.xml
tarek@tarek-Latitude-E6430:~/Desktop/BiFeO3$ mpirun -np 4
/home/tarek/software/q-e-qe-6.7.0/bin/pw.x <BiFeO3_bands.in> BiFeO3_bands.out
At line 136 of file read_cards.f90
Fortran runtime error: End of file
Error termination. Backtrace:
At line 136 of file read_cards.f90
Fortran runtime error: End of file
Error termination. Backtrace:
At line 136 of file read_cards.f90
Fortran runtime error: End of file
Error termination. Backtrace:
At line 136 of file read_cards.f90
Fortran runtime error: End of file
Error termination. Backtrace:
#0 0xcd31b823960 in ???
#1 0xcd31b8244d9 in ???
#2 0xcd31b82510f in ???
#3 0xcd31ba7817b in ???
#4 0xcd31ba71684 in ???
#5 0xcd31ba722aa in ???
#6 0x5e10c2dfd68f in __read_cards_module_MOD_read_cards
at /home/tarek/software/q-e-qe-6.7.0/Modules/read_cards.f90:136
#7 0x5e10c2d4948c in __read_input_MOD_read_input_file
at /home/tarek/software/q-e-qe-6.7.0/Modules/read_input.f90:66
#8 0x5e10c29fe990 in pwscf
at /home/tarek/software/q-e-qe-6.7.0/PW/src/pwscf.f90:105
#9 0x5e10c29fe69e in main
at /home/tarek/software/q-e-qe-6.7.0/PW/src/pwscf.f90:40
#0 0x5629d423960 in ???
#1 0x5629d4244d9 in ???
#2 0x5629d42510f in ???
#3 0x5629d67817b in ???
#4 0x5629d671684 in ???
#5 0x5629d6722aa in ???
#6 0x6494b306a68f in __read_cards_module_MOD_read_cards
at /home/tarek/software/q-e-qe-6.7.0/Modules/read_cards.f90:136
#7 0x6494b2fb648c in __read_input_MOD_read_input_file
at /home/tarek/software/q-e-qe-6.7.0/Modules/read_input.f90:66
#8 0x6494b2c6b990 in pwscf
at /home/tarek/software/q-e-qe-6.7.0/PW/src/pwscf.f90:105
#9 0x6494b2c6b69e in main
at /home/tarek/software/q-e-qe-6.7.0/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 detected that one or more processes exited with non-zero status, thus
causing
the job to be terminated. The first process to do so was:
Process name: [[54600,1],0]
Exit code: 2
--------------------------------------------------------------------------
Program PWSCF v.6.7MaX starts on 29Aug2024 at 16:51:46
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);
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 4 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
&CONTROL
calculation = "bands",
prefix = "BiFeO3",
pseudo_dir = "/home/tarek/software/q-e-qe-6.7.0/pseudo/",
tprnfor = .true.,
verbosity = "high",
/
&SYSTEM
celldm(1) = 5.58812,
celldm(3) = 2.4887,
degauss = 1.00000e-02,
ecutrho = 7.20000e+02,
ecutwfc = 8.00000e+01,
ibrav = 4,
nat = 30,
nspin = 2,
ntyp = 4,
starting_magnetization(1) = 0.2e+00,
starting_magnetization(2) = -0.2+00,
tot_magnetization = 0.0,
nbnd = 148,
lda_plus_u = .true.,
Hubbard_u(1) = 5.0,
Hubbard_u(2) = 5.0,
occupations = "tetrahedra",
/
&ELECTRONS
mixing_beta = 4.00000e-01,
conv_thr = 1.00000e-06,
/
ATOMIC_SPECIES
Fe1 55.84500 Fe.pbe-nd-rrkjus.UPF
Fe2 55.84500 Fe.pbe-nd-rrkjus.UPF
Bi 208.98038 Bi.pbe-d-mt.UPF
O 15.99940 O.pbe-rrkjus.UPF
ATOMIC_POSITIONS {angstrom}
Fe1 0.000000 0.000000 3.106024
Fe2 2.794061 1.613152 0.788154
Fe1 2.794061 1.613152 7.741763
Fe2 -0.000000 3.226304 5.423893
Fe1 -0.000000 3.226304 12.377502
Fe2 0.000000 0.000000 10.059632
Bi -0.000000 3.226304 2.303102
Bi 2.794061 1.613152 4.620971
Bi 0.000000 0.000000 6.938841
Bi -0.000000 3.226304 9.256710
Bi 2.794061 1.613152 11.574580
Bi 0.000000 0.000000 13.892450
O 3.216889 3.312788 1.644145
O 4.054575 0.397154 1.644145
O 1.110719 1.129514 1.644145
O -1.110719 4.355817 3.962015
O 1.533547 3.623458 3.962015
O -0.422828 1.699636 3.962015
O 3.216889 0.086484 6.279884
O 1.260514 2.010306 6.279884
O 3.904780 2.742665 6.279884
O 4.477403 1.129514 8.597754
O 1.533547 0.397154 8.597754
O 2.371233 3.312788 8.597754
O 0.422828 1.699636 10.915623
O -1.533547 3.623458 10.915623
O 1.110719 4.355817 10.915623
O 1.683342 2.742665 13.233493
O 4.327608 2.010306 13.233493
O 2.371233 0.086484 13.233493
K_POINTS {crystal_b}
5
0.000000 0.000000 0.000000 20 !G
0.500000 0.000000 0.000000 20 !M
0.666667 0.333333 0.000000 20 !K
0.000000 0.000000 0.000000 20 !G
0.000000 0.000000 0.500000 20 !A
&CONTROL
calculation = "scf",
prefix = "BiFeO3",
! pseudo_dir = "/lfs01/workdirs/hlwn019u1/pseudo",
pseudo_dir = "/home/tarek/software/q-e-qe-6.7.0/pseudo/",
tprnfor = .true.
/
&SYSTEM
a = 5.58812e+00,
c = 1.39072e+01,
! angle1(1) = 0.00000e+00,
! angle2(2) = 0.00000e+00,
degauss = 1.00000e-02,
ecutrho = 6.00000e+02,
ecutwfc = 6.00000e+01,
ibrav = 4,
nat = 30,
nspin = 2,
ntyp = 4,
occupations = "smearing",
smearing = "gaussian",
starting_magnetization(1) = 0.2e+00,
starting_magnetization(2) = -0.2+00,
! starting_magnetization(3) = 0.00000e+00,
! starting_magnetization(4) = 0.00000e+00,
tot_magnetization = 0.0,
lda_plus_u = .true.,
Hubbard_u(1) = 5,
Hubbard_u(2) = 5,
/
&ELECTRONS
conv_thr = 1.00000e-07,
mixing_beta = 4.00000e-01,
/
K_POINTS {gamma}
ATOMIC_SPECIES
Fe1 55.84500 Fe.pbe-nd-rrkjus.UPF
Fe2 55.84500 Fe.pbe-nd-rrkjus.UPF
Bi 208.98038 Bi.pbe-d-mt.UPF
O 15.99940 O.pbe-rrkjus.UPF
ATOMIC_POSITIONS {angstrom}
Fe1 0.000000 0.000000 3.106024
Fe2 2.794061 1.613152 0.788154
Fe1 2.794061 1.613152 7.741763
Fe2 -0.000000 3.226304 5.423893
Fe1 -0.000000 3.226304 12.377502
Fe2 0.000000 0.000000 10.059632
Bi -0.000000 3.226304 2.303102
Bi 2.794061 1.613152 4.620971
Bi 0.000000 0.000000 6.938841
Bi -0.000000 3.226304 9.256710
Bi 2.794061 1.613152 11.574580
Bi 0.000000 0.000000 13.892450
O 3.216889 3.312788 1.644145
O 4.054575 0.397154 1.644145
O 1.110719 1.129514 1.644145
O -1.110719 4.355817 3.962015
O 1.533547 3.623458 3.962015
O -0.422828 1.699636 3.962015
O 3.216889 0.086484 6.279884
O 1.260514 2.010306 6.279884
O 3.904780 2.742665 6.279884
O 4.477403 1.129514 8.597754
O 1.533547 0.397154 8.597754
O 2.371233 3.312788 8.597754
O 0.422828 1.699636 10.915623
O -1.533547 3.623458 10.915623
O 1.110719 4.355817 10.915623
O 1.683342 2.742665 13.233493
O 4.327608 2.010306 13.233493
O 2.371233 0.086484 13.233493
&CONTROL
calculation = "nscf",
prefix = "BiFeO3",
! pseudo_dir = "/lfs01/workdirs/hlwn019u1/pseudo",
pseudo_dir = "/home/tarek/software/qe-7.3.1/pseudo/",
tprnfor = .true.
/
&SYSTEM
a = 5.58812e+00,
c = 1.39072e+01,
! angle1(1) = 0.00000e+00,
! angle2(2) = 0.00000e+00,
degauss = 1.00000e-02,
ecutrho = 6.00000e+02,
ecutwfc = 6.00000e+01,
ibrav = 4,
nat = 30,
nspin = 2,
ntyp = 4,
occupations = "tetrahedra",
starting_magnetization(1) = 0.2e+00,
starting_magnetization(2) = -0.2+00,
! starting_magnetization(3) = 0.00000e+00,
! starting_magnetization(4) = 0.00000e+00,
tot_magnetization = 0.0,
lda_plus_u = .true.,
Hubbard_u(1) = 5,
Hubbard_u(2) = 5,
/
&ELECTRONS
conv_thr = 1.00000e-06,
mixing_beta = 4.00000e-01,
/
K_POINTS {automatic}
2 2 1 0 0 0
ATOMIC_SPECIES
Fe1 55.84500 Fe.pbe-nd-rrkjus.UPF
Fe2 55.84500 Fe.pbe-nd-rrkjus.UPF
Bi 208.98038 Bi.pbe-d-mt.UPF
O 15.99940 O.pbe-rrkjus.UPF
ATOMIC_POSITIONS {angstrom}
Fe1 0.000000 0.000000 3.106024
Fe2 2.794061 1.613152 0.788154
Fe1 2.794061 1.613152 7.741763
Fe2 -0.000000 3.226304 5.423893
Fe1 -0.000000 3.226304 12.377502
Fe2 0.000000 0.000000 10.059632
Bi -0.000000 3.226304 2.303102
Bi 2.794061 1.613152 4.620971
Bi 0.000000 0.000000 6.938841
Bi -0.000000 3.226304 9.256710
Bi 2.794061 1.613152 11.574580
Bi 0.000000 0.000000 13.892450
O 3.216889 3.312788 1.644145
O 4.054575 0.397154 1.644145
O 1.110719 1.129514 1.644145
O -1.110719 4.355817 3.962015
O 1.533547 3.623458 3.962015
O -0.422828 1.699636 3.962015
O 3.216889 0.086484 6.279884
O 1.260514 2.010306 6.279884
O 3.904780 2.742665 6.279884
O 4.477403 1.129514 8.597754
O 1.533547 0.397154 8.597754
O 2.371233 3.312788 8.597754
O 0.422828 1.699636 10.915623
O -1.533547 3.623458 10.915623
O 1.110719 4.355817 10.915623
O 1.683342 2.742665 13.233493
O 4.327608 2.010306 13.233493
O 2.371233 0.086484 13.233493
Program PWSCF v.6.7MaX starts on 29Aug2024 at 16:18:56
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);
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 4 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Atomic positions and unit cell read from directory:
./BiFeO3.save/
Atomic positions from file used, from input discarded
file Fe.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
file Fe.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
file Bi.pbe-d-mt.UPF: wavefunction(s) 5F renormalized
file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Found symmetry operation: I + ( -0.3333 0.3333 0.3333)
This is a supercell, fractional translations are disabled
Program stopped by user request
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 1153 460 124 157487 39791 5652
Max 1154 461 125 157496 39794 5665
Sum 4615 1843 499 629971 159171 22645
bravais-lattice index = 4
lattice parameter (alat) = 10.5600 a.u.
unit-cell volume = 2538.0395 (a.u.)^3
number of atoms/cell = 30
number of atomic types = 4
number of electrons = 246.00 (up: 123.00, down: 123.00)
number of Kohn-Sham states= 148
kinetic-energy cutoff = 60.0000 Ry
charge density cutoff = 600.0000 Ry
Exchange-correlation= SLA PW PBE PBE
( 1 4 3 4 0 0 0)
celldm(1)= 10.560016 celldm(2)= 0.000000 celldm(3)= 2.488708
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( -0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 2.488708 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 -0.000000 )
b(2) = ( 0.000000 1.154701 0.000000 )
b(3) = ( 0.000000 -0.000000 0.401815 )
PseudoPot. # 1 for Fe read from file:
/home/tarek/software/qe-7.3.1/pseudo/Fe.pbe-nd-rrkjus.UPF
MD5 check sum: 3cae1d5f116da51a7024c0f8e103d580
Pseudo is Ultrasoft + core correction, Zval = 8.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 957 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for Fe read from file:
/home/tarek/software/qe-7.3.1/pseudo/Fe.pbe-nd-rrkjus.UPF
MD5 check sum: 3cae1d5f116da51a7024c0f8e103d580
Pseudo is Ultrasoft + core correction, Zval = 8.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 957 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for Bi read from file:
/home/tarek/software/qe-7.3.1/pseudo/Bi.pbe-d-mt.UPF
MD5 check sum: 70f2d43a3ae72cb16dd153b0082c206c
Pseudo is Norm-conserving, Zval = 15.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 331 points, 3 beta functions with:
l(1) = 0
l(2) = 2
l(3) = 3
PseudoPot. # 4 for O read from file:
/home/tarek/software/qe-7.3.1/pseudo/O.pbe-rrkjus.UPF
MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9
Pseudo is Ultrasoft, Zval = 6.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1269 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Fe1 8.00 55.84500 Fe( 1.00)
Fe2 8.00 55.84500 Fe( 1.00)
Bi 15.00 208.98038 Bi( 1.00)
O 6.00 15.99940 O ( 1.00)
Starting magnetic structure
atomic species magnetization
Fe1 0.200
Fe2 -0.200
Bi 0.000
O 0.000
Simplified LDA+U calculation (l_max = 2) with parameters (eV):
atomic species L U alpha J0 beta
Fe1 2 5.0000 0.0000 0.0000 0.0000
Fe2 2 5.0000 0.0000 0.0000 0.0000
3 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Fe1 tau( 1) = ( 0.0000000 0.0000000 0.5558263 )
2 Fe2 tau( 2) = ( 0.5000002 0.2886753 0.1410410 )
3 Fe1 tau( 3) = ( 0.5000002 0.2886753 1.3853967 )
4 Fe2 tau( 4) = ( 0.0000000 0.5773505 0.9706114 )
5 Fe1 tau( 5) = ( 0.0000000 0.5773505 2.2149671 )
6 Fe2 tau( 6) = ( 0.0000000 0.0000000 1.8001818 )
7 Bi tau( 7) = ( 0.0000000 0.5773505 0.4121425 )
8 Bi tau( 8) = ( 0.5000002 0.2886753 0.8269277 )
9 Bi tau( 9) = ( 0.0000000 0.0000000 1.2417130 )
10 Bi tau( 10) = ( 0.0000000 0.5773505 1.6564981 )
11 Bi tau( 11) = ( 0.5000002 0.2886753 2.0712834 )
12 Bi tau( 12) = ( 0.0000000 0.0000000 2.4860687 )
13 O tau( 13) = ( 0.5756657 0.5928269 0.2942215 )
14 O tau( 14) = ( 0.7255705 0.0710711 0.2942215 )
15 O tau( 15) = ( 0.1987643 0.2021277 0.2942215 )
16 O tau( 16) = ( -0.1987643 0.7794781 0.7090068 )
17 O tau( 17) = ( 0.2744299 0.6484217 0.7090068 )
18 O tau( 18) = ( -0.0756655 0.3041517 0.7090068 )
19 O tau( 19) = ( 0.5756657 0.0154764 1.1237919 )
20 O tau( 20) = ( 0.2255703 0.3597464 1.1237919 )
21 O tau( 21) = ( 0.6987645 0.4908028 1.1237919 )
22 O tau( 22) = ( 0.8012360 0.2021277 1.5385772 )
23 O tau( 23) = ( 0.2744299 0.0710711 1.5385772 )
24 O tau( 24) = ( 0.4243347 0.5928269 1.5385772 )
25 O tau( 25) = ( 0.0756655 0.3041517 1.9533623 )
26 O tau( 26) = ( -0.2744299 0.6484217 1.9533623 )
27 O tau( 27) = ( 0.1987643 0.7794781 1.9533623 )
28 O tau( 28) = ( 0.3012358 0.4908028 2.3681476 )
29 O tau( 29) = ( 0.7744300 0.3597464 2.3681476 )
30 O tau( 30) = ( 0.4243347 0.0154764 2.3681476 )
number of k points= 2 (tetrahedron method)
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k( 2) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.7500000
Dense grid: 629971 G-vectors FFT dimensions: ( 90, 90, 216)
Smooth grid: 159171 G-vectors FFT dimensions: ( 54, 54, 135)
Estimated max dynamical RAM per process > 656.47 MB
Estimated total dynamical RAM > 2.56 GB
Writing output data file ./BiFeO3.save/
Message from routine add_xml_clocks_pw: label not found :
electrons
Called by init_run:
Called by electrons:
Called by c_bands:
Called by *egterg:
Called by h_psi:
General routines
Parallel routines
Hubbard U routines
PWSCF : 0.31s CPU 0.92s WALL
This run was terminated on: 16:18:57 29Aug2024
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
_______________________________________________
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people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
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