[QE-users] Error in bands.x calculation
Sri Mainak Mukherjee, Doctoral Research Scholar, Chemistry, SSSIHL
mainakmukherjee at sssihl.edu.in
Sun Sep 17 17:25:10 CEST 2023
Dear all,
I am performing a Band calculation which has been done after a SCF
calculation on the CeO2-100 cubic system and after the bands.x runs and
terminates successfully, the output files says at the last that 'Message
from routine punch_plottable_bands too many lines exiting'. The output
files *CeO2-100.band1* and the corresponding gnu file got created but the
*CeO2-100.band1.gnu* file was empty. For the better understanding I have
also attached the input and the output files here. A proper explanation to
this problem will be appreciated.
--
With Regards,
*Sri Mainak Mukherjee,*
Doctoral Research Scholar,
Department of Chemistry,
Sri Sathya Sai Institute of Higher Learning,
Prasanthi Nilayam-515134
Andhra Pradesh, INDIA.
Mob.: +91-9831346335
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Program BANDS v.7.2 starts on 17Sep2023 at 2:29:48
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 4 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
233171 MiB available memory on the printing compute node when the environment starts
Reading xml data from directory:
/gpfs/alpine/proj-shared/mat226/PROJ_RAVI/PROJ_MAINAK/MtrProj-CeO2-100-optfiles/repeat/k-point-opt/FCC-CeO2-100-opt/New_inputfiles_CeO2-100-FCC/100-Bands/Final-Bands-SCC-100/CeO2-100-$
file Ce.rel-pbe-spdn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 5P 5D renormalized
file O.rel-pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P 2P renormalized
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 749 439 126 31023 13794 2102
Max 750 440 127 31026 13795 2103
Sum 2997 1757 505 124097 55179 8409
Using Slab Decomposition
Check: negative core charge= -0.000002
Reading collected, re-writing distributed wavefunctions
high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.0000
high-symmetry point: 0.0000 0.0000 0.4375 x coordinate 0.4375
high-symmetry point: 0.0000 0.0000-0.5000 x coordinate 0.4375
high-symmetry point: 0.0000 0.0625 0.4375 x coordinate 0.8125
high-symmetry point: 0.0000 0.0625-0.5000 x coordinate 0.8125
high-symmetry point: 0.0000 0.1250 0.1250 x coordinate 0.8125
high-symmetry point: 0.0000 0.1250 0.4375 x coordinate 1.1250
high-symmetry point: 0.0000 0.1250-0.5000 x coordinate 1.1250
high-symmetry point: 0.0000 0.1875 0.1875 x coordinate 1.1250
high-symmetry point: 0.0000 0.1875 0.4375 x coordinate 1.3750
high-symmetry point: 0.0000 0.1875-0.5000 x coordinate 1.3750
high-symmetry point: 0.0000 0.2500 0.2500 x coordinate 1.3750
high-symmetry point: 0.0000 0.2500 0.4375 x coordinate 1.5625
high-symmetry point: 0.0000 0.2500-0.5000 x coordinate 1.5625
high-symmetry point: 0.0000 0.3125 0.3125 x coordinate 1.5625
high-symmetry point: 0.0000 0.3125 0.4375 x coordinate 1.6875
high-symmetry point: 0.0000 0.3125-0.5000 x coordinate 1.6875
high-symmetry point: 0.0000 0.3750 0.3750 x coordinate 1.6875
high-symmetry point: 0.0000 0.3750 0.4375 x coordinate 1.7500
high-symmetry point: 0.0000 0.3750-0.5000 x coordinate 1.7500
high-symmetry point: 0.0000 0.4375 0.4375 x coordinate 1.7500
high-symmetry point: 0.0000 0.4375-0.5000 x coordinate 1.7500
high-symmetry point: 0.0000-0.5000-0.5000 x coordinate 1.7500
high-symmetry point: 0.0625 0.0625 0.0625 x coordinate 1.7500
high-symmetry point: 0.0625 0.0625 0.4375 x coordinate 2.1250
high-symmetry point: 0.0625 0.0625-0.5000 x coordinate 2.1250
high-symmetry point: 0.0625 0.1250 0.4375 x coordinate 2.4375
high-symmetry point: 0.0625 0.1250-0.5000 x coordinate 2.4375
high-symmetry point: 0.0625 0.1875 0.1875 x coordinate 2.4375
high-symmetry point: 0.0625 0.1875 0.4375 x coordinate 2.6875
high-symmetry point: 0.0625 0.1875-0.5000 x coordinate 2.6875
high-symmetry point: 0.0625 0.2500 0.2500 x coordinate 2.6875
high-symmetry point: 0.0625 0.2500 0.4375 x coordinate 2.8750
high-symmetry point: 0.0625 0.2500-0.5000 x coordinate 2.8750
high-symmetry point: 0.0625 0.3125 0.3125 x coordinate 2.8750
high-symmetry point: 0.0625 0.3125 0.4375 x coordinate 3.0000
high-symmetry point: 0.0625 0.3125-0.5000 x coordinate 3.0000
high-symmetry point: 0.0625 0.3750 0.3750 x coordinate 3.0000
high-symmetry point: 0.0625 0.3750 0.4375 x coordinate 3.0625
high-symmetry point: 0.0625 0.3750-0.5000 x coordinate 3.0625
high-symmetry point: 0.0625 0.4375 0.4375 x coordinate 3.0625
high-symmetry point: 0.0625 0.4375-0.5000 x coordinate 3.0625
high-symmetry point: 0.0625-0.5000-0.5000 x coordinate 3.0625
high-symmetry point: 0.1250 0.1250 0.1250 x coordinate 3.0625
high-symmetry point: 0.1250 0.1250 0.4375 x coordinate 3.3750
high-symmetry point: 0.1250 0.1250-0.5000 x coordinate 3.3750
high-symmetry point: 0.1250 0.1875 0.1875 x coordinate 3.3750
high-symmetry point: 0.1250 0.1875 0.4375 x coordinate 3.6250
high-symmetry point: 0.1250 0.1875-0.5000 x coordinate 3.6250
high-symmetry point: 0.1250 0.2500 0.4375 x coordinate 3.8125
high-symmetry point: 0.1250 0.2500-0.5000 x coordinate 3.8125
high-symmetry point: 0.1250 0.3125 0.3125 x coordinate 3.8125
high-symmetry point: 0.1250 0.3125 0.4375 x coordinate 3.9375
high-symmetry point: 0.1250 0.3125-0.5000 x coordinate 3.9375
high-symmetry point: 0.1250 0.3750 0.3750 x coordinate 3.9375
high-symmetry point: 0.1250 0.3750 0.4375 x coordinate 4.0000
high-symmetry point: 0.1250 0.3750-0.5000 x coordinate 4.0000
high-symmetry point: 0.1250 0.4375 0.4375 x coordinate 4.0000
high-symmetry point: 0.1250 0.4375-0.5000 x coordinate 4.0000
high-symmetry point: 0.1250-0.5000-0.5000 x coordinate 4.0000
high-symmetry point: 0.1875 0.1875 0.1875 x coordinate 4.0000
high-symmetry point: 0.1875 0.1875 0.4375 x coordinate 4.2500
high-symmetry point: 0.1875 0.1875-0.5000 x coordinate 4.2500
high-symmetry point: 0.1875 0.2500 0.2500 x coordinate 4.2500
high-symmetry point: 0.1875 0.2500 0.4375 x coordinate 4.4375
high-symmetry point: 0.1875 0.2500-0.5000 x coordinate 4.4375
high-symmetry point: 0.1875 0.3125 0.3125 x coordinate 4.4375
high-symmetry point: 0.1875 0.3125 0.4375 x coordinate 4.5625
high-symmetry point: 0.1875 0.3125-0.5000 x coordinate 4.5625
high-symmetry point: 0.1875 0.3750 0.3750 x coordinate 4.5625
high-symmetry point: 0.1875 0.3750 0.4375 x coordinate 4.6250
high-symmetry point: 0.1875 0.3750-0.5000 x coordinate 4.6250
high-symmetry point: 0.1875 0.4375 0.4375 x coordinate 4.6250
high-symmetry point: 0.1875 0.4375-0.5000 x coordinate 4.6250
high-symmetry point: 0.1875-0.5000-0.5000 x coordinate 4.6250
high-symmetry point: 0.2500 0.2500 0.2500 x coordinate 4.6250
high-symmetry point: 0.2500 0.2500 0.4375 x coordinate 4.8125
high-symmetry point: 0.2500 0.2500-0.5000 x coordinate 4.8125
high-symmetry point: 0.2500 0.3125 0.3125 x coordinate 4.8125
high-symmetry point: 0.2500 0.3125 0.4375 x coordinate 4.9375
high-symmetry point: 0.2500 0.3125-0.5000 x coordinate 4.9375
high-symmetry point: 0.2500 0.3750 0.3750 x coordinate 4.9375
high-symmetry point: 0.2500 0.3750 0.4375 x coordinate 5.0000
high-symmetry point: 0.2500 0.3750-0.5000 x coordinate 5.0000
high-symmetry point: 0.2500 0.4375 0.4375 x coordinate 5.0000
high-symmetry point: 0.2500 0.4375-0.5000 x coordinate 5.0000
high-symmetry point: 0.2500-0.5000-0.5000 x coordinate 5.0000
high-symmetry point: 0.3125 0.3125 0.3125 x coordinate 5.0000
high-symmetry point: 0.3125 0.3125 0.4375 x coordinate 5.1250
high-symmetry point: 0.3125 0.3125-0.5000 x coordinate 5.1250
high-symmetry point: 0.3125 0.3750 0.3750 x coordinate 5.1250
high-symmetry point: 0.3125 0.3750 0.4375 x coordinate 5.1875
high-symmetry point: 0.3125 0.3750-0.5000 x coordinate 5.1875
high-symmetry point: 0.3125 0.4375 0.4375 x coordinate 5.1875
high-symmetry point: 0.3125 0.4375-0.5000 x coordinate 5.1875
high-symmetry point: 0.3125-0.5000-0.5000 x coordinate 5.1875
high-symmetry point: 0.3750 0.3750 0.3750 x coordinate 5.1875
Message from routine punch_plottable_bands:
too many lines, exiting
Bands written to file CeO2-100.band1
BANDS : 49.17s CPU 4m 2.29s WALL
This run was terminated on: 2:33:51 17Sep2023
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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&CONTROL
calculation='bands',
restart_mode='from_scratch',
! restart_mode = 'restart',
pseudo_dir = '.',
outdir='.',
! prefix='1',
! verbosity='high'
Wf_collect = .true.
! snstep = 201
/
&SYSTEM
celldm = 5.47
ibrav = 1,
nbnd = 112
nat = 2,
ntyp = 2,
! nosym = 'TRUE/FALSE'
ecutwfc = 520,
ecutrho = 4160
noncolin = .TRUE
lspinorb = .TRUE
occupations='smearing',
smearing = 'fermi-dirac'
degauss=0.005
! vdw_corr='dft-d'
! tot_charge=0.5
! starting_charge = ''
starting_magnetization(1) = 0.00000e+00
starting_magnetization(2) = 0.00000e-00
! fixed_magnetization = some value
! constrained_magnetization = some value
/
&ELECTRONS
conv_thr = 1.0e-6
electron_maxstep = 200,
mixing_beta=0.6
! diagonalization='cg'
diagonalization ='david'
startingpot = 'atomic'
startingwfc ='atomic+random'
/
&BANDS
prefix = 'CeO2-100-SCC-SCF-final'
lsym = .FALSE
outdir = '/gpfs/alpine/proj-shared/mat226/PROJ_RAVI/PROJ_MAINAK/MtrProj-CeO2-100-optfiles/repeat/k-point-opt/FCC-CeO2-100-opt/New_inputfiles_CeO2-100-FCC/100-Bands/Final-Bands-SCC-100'
spin_component = 1
filband = "CeO2-100.band1"
/
K_POINTS (tpiba_b)
8
gG 20
X 20
M 20
gG 20
R 20
X 0
M 20
R 0
ATOMIC_SPECIES
Ce 140.11600 Ce.pbe-spdn-kjpaw_psl.1.0.0.UPF
O 15.99940 O.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS (angstrom)
Ce 0.000000 0.000000 0.000000
Ce 0.000000 2.733725 2.733725
Ce 2.733725 0.000000 2.733725
Ce 2.733725 2.733725 0.000000
O 1.366863 4.100588 4.100588
O 4.100588 1.366863 1.366863
O 1.366863 1.366863 1.366863
O 4.100588 4.100588 4.100588
O 4.100588 4.100588 1.366863
O 1.366863 1.366863 4.100588
O 4.100588 1.366863 4.100588
O 1.366863 4.100588 1.366863
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