Dear QE Users,
I get CRASH when I do pw.x calculations for "bands". I attached the output.
When it comes to bands calculation part it does not proceed with my input,
instead it creates a doc called "input_tmp.in". After this, it makes band.x
calculations but does not provide dat.gnu document for me to draw the graph.
I use qe-7.2 and this happened first time to me.
Thank you for all your attention and time,
Saim Egemen Yücel.
Ankara University
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&CONTROL
calculation = 'bands',
prefix = 'borophene',
pseudo_dir = '/arf/home/deakay/pseudolar/',
outdir = './tmp/'
/
&SYSTEM
ibrav = 0, ! cell defined by CELL_PARAMETERS below
nat = 9, ! example: 8 atoms in the unit cell
ntyp = 1, ! only Boron present
ecutwfc = 80.0,
ecutrho = 440.0,
occupations = 'smearing',
smearing = 'mv', ! Marzari-Vanderbilt smearing
degauss = 0.01
/
&ELECTRONS
conv_thr = 1.0d-8,
mixing_beta = 0.3
/
ATOMIC_SPECIES
B 10.81 B.pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
B 0.0000000000 0.0000000000 0.5000000000
B 0.3333000000 0.0000000000 0.5000000000
B -0.0000000000 0.3333000000 0.5000000000
B 0.6667000000 0.6667000000 0.5000000000
B 0.6667000000 0.0000000000 0.5000000000
B -0.0000000000 0.6667000000 0.5000000000
B 0.3333000000 0.3333000000 0.5000000000
B 0.6667000000 0.3333000000 0.5000000000
B 0.3333000000 0.6667000000 0.5000000000
K_POINTS crystal_b
5
-0.5 0.5 0.0 30
0.0 0.0 0.0 30
0.0 0.0 0.5 30
-0.5 0.5 0.5 30
-0.5 0.5 0.0 30
CELL_PARAMETERS angstrom
3.2528000000 0.0000000000 0.0000000000
1.6264000000 2.8170074334 0.0000000000
0.0000000000 0.0000000000 15.0000000000
&CONTROL
calculation = 'bands',
prefix = 'borophene',
pseudo_dir = '/arf/home/deakay/pseudolar/',
outdir = './tmp/'
/
&SYSTEM
ibrav = 0, ! cell defined by CELL_PARAMETERS below
nat = 9, ! example: 8 atoms in the unit cell
ntyp = 1, ! only Boron present
ecutwfc = 80.0,
ecutrho = 440.0,
occupations = 'smearing',
smearing = 'mv', ! Marzari-Vanderbilt smearing
degauss = 0.01
/
&ELECTRONS
conv_thr = 1.0d-8,
mixing_beta = 0.3
/
ATOMIC_SPECIES
B 10.81 B.pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
B 0.0000000000 0.0000000000 0.5000000000
B 0.3333000000 0.0000000000 0.5000000000
B -0.0000000000 0.3333000000 0.5000000000
B 0.6667000000 0.6667000000 0.5000000000
B 0.6667000000 0.0000000000 0.5000000000
B -0.0000000000 0.6667000000 0.5000000000
B 0.3333000000 0.3333000000 0.5000000000
B 0.6667000000 0.3333000000 0.5000000000
B 0.3333000000 0.6667000000 0.5000000000
K_POINTS crystal_b
5
-0.5 0.5 0.0 30
0.0 0.0 0.0 30
0.0 0.0 0.5 30
-0.5 0.5 0.5 30
-0.5 0.5 0.0 30
CELL_PARAMETERS angstrom
3.2528000000 0.0000000000 0.0000000000
1.6264000000 2.8170074334 0.0000000000
0.0000000000 0.0000000000 15.0000000000
Program PWSCF v.7.2 starts on 9Feb2025 at 23:19:50
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 110 processors
MPI processes distributed on 1 nodes
127934 MiB available memory on the printing compute node when the
environment starts
Waiting for input...
Reading input from standard input
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 4155812 RUNNING AT orfoz59
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
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