Dear all,
I would like to ask about the solution to the problem that arose when I
modeling in QE-6-3 the band diagram of the graphene modifications. When
running the band.x program I got an error message: Program received
signal SIGSEGV: segmentation fault - invalid memory reference. The full
text of the error message is given and the texts of the input and output
files for the previous stages of the simulation with the use of the
program pw.x are presented in the appendix.
Best regards,
Mishchenka Valery
Ass. Prof.
Belarusian State University of Informatics and Radioelectronics
T
user@user-VirtualBox:~/qe-6.3/bin$ /home/user/qe-6.3/bin/bands.x
</home/user/qe-6.3/bin/GRB.band.in> /home/user/qe-6.3/bin/GRB.bandNEW.out
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x7f2b6dc7f2da in ???
#1 0x7f2b6dc7e503 in ???
#2 0x7f2b6d2fbf1f in ???
#3 0x55dab3b43ca0 in zgemm_
at /home/user/qe-6.3/LAPACK/BLAS/SRC/zgemm.f:315
#4 0x55dab374df60 in s_psi_k
at /home/user/qe-6.3/PW/src/s_psi.f90:311
#5 0x55dab374df60 in s_psi__
at /home/user/qe-6.3/PW/src/s_psi.f90:160
#6 0x55dab374f416 in s_psi_
at /home/user/qe-6.3/PW/src/s_psi.f90:68
#7 0x55dab37024bf in punch_band_
at /home/user/qe-6.3/PP/src/bands.f90:343
#8 0x55dab3704f50 in do_bands
at /home/user/qe-6.3/PP/src/bands.f90:129
#9 0x55dab3700ede in main
at /home/user/qe-6.3/PP/src/bands.f90:16
Segmentation fault (core dumped)
user@user-VirtualBox:~/qe-6.3/bin$
&control
calculation = 'scf',
title = 'grapheneB',
prefix='./',
verbosity= 'high',
restart_mode = 'from_scratch',
nstep = 1000,
iprint = 1,
pseudo_dir = './',
outdir='GRB'
/
&system
ibrav=12,
a = 2.504,
b = 2.504,
c = 20.000,
cosab = -0.500000,
nat= 2,
ntyp= 2,
ecutwfc =40,
ecutrho = 400,
input_dft = 'PBE',
! nbnd = 16,
occupations='smearing',
degauss=1.0d-03,
smearing='marzari-vanderbilt',
/
&electrons
electron_maxstep = 100,
conv_thr = 1d-012,
mixing_mode = 'plain',
mixing_beta = 0.7d0,
/
ATOMIC_SPECIES
C 12.011 C.pbe-rrkjus.UPF
H 1.0079 H.pbe-rrkjus.UPF
ATOMIC_POSITIONS angstrom
C -0.313935083 1.661980711 10.011158628
C -0.313756969 0.197155534 10.468839259
H -0.314738750 1.662755437 8.901750446
H 2.224823826 0.196336687 11.578251667
K_POINTS automatic
12 12 4 0 0 0
&bands
prefix = './',
outdir = 'GRB',
filband = 'bandGRB.dat',
lsym=.false.,
lsigma=.false.,
filp='p_avg.dat',
lp=.false.,
firstk=0,
lastk=10000000,
spin_component = 1,
plot_2d=.false.,
no_overlap=.false.,
/
&control
calculation = 'bands',
! title = 'Boronnitride',
prefix='./',
verbosity= 'high',
! restart_mode = 'from_scratch',
! nstep = 1000,
! iprint = 1,
tstress = .false.,
tprnfor = .false.,
! disk_io = 'default',
pseudo_dir = './',
outdir='GRB'
! wf_collect = '.true',
/
&system
ibrav=12,
! celldm(1) = 4.64872629,
a = 2.504,
b = 2.504,
c = 20.000,
cosab = -0.500000,
nat= 4,
ntyp= 2,
ecutwfc =40.0,
ecutrho = 400,
input_dft = 'PBE',
nbnd = 16,
occupations='smearing',
degauss=1.0d-03,
smearing='marzari-vanderbilt',
/
&electrons
electron_maxstep = 100,
! diagonalization = 'david',
conv_thr = 1d-010,
mixing_mode = 'plain',
mixing_beta = 0.3d0,
/
ATOMIC_SPECIES
C 12.011 C.pbe-rrkjus.UPF
H 1.0079 H.pbe-rrkjus.UPF
ATOMIC_POSITIONS angstrom
C -0.313935083 1.661980711 10.011158628
C -0.313756969 0.197155534 10.468839259
H -0.314738750 1.662755437 8.901750446
H 2.224823826 0.196336687 11.578251667
K_POINTS crystal_b
4
-0.333333333 0.666666667 0.000000000 50 ! K
0.0000000000 0.000000000 0.000000000 50 ! G
0.000000000 0.500000000 0.000000000 50 ! M
-0.333333333 0.666666667 0.000000000 50 ! K
!K_POINTS automatic
!12 12 4 0 0 0
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