Dear QE developers and users!
I have encountered a strange error. It did not produce CRASH file in the
working directory but the job stops. In the end of output file there are
error messages:
Program PWSCF v.6.4 starts on 27May2020 at 15:10: 5
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 8 processors
R & G space division: proc/nbgrp/npool/nimage = 8
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
file C.pbe-mt_fhi.UPF: wavefunction(s) 4f renormalized
Subspace diagonalization in iterative solution of the eigenvalue
problem:
one sub-group per band group will be used
scalapack distributed-memory algorithm (size of sub-group: 2* 2
procs)
Message from routine find_sym:
Not a group! Trying with lower acceptance parameter...
Message from routine find_sym:
Still not a group! symmetry disabled
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine good_fft_order (2050):
fft order too large
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
The imput file is attached below. However, if I change the coordinate
of last atom to:
C 0.500000000000000 0.875000000000000 0.777857142857143
the job completes OK.
Sincerely yours,
M. V. Kondrin
&control
title='An (100) twin',
calculation='vc-relax',
prefix='twin',
tstress=.true.,
tprnfor=.true.,
disk_io='low',
pseudo_dir = '../../../QE/pseudo',
outdir='./tmp'
/
&SYSTEM
ibrav = 0
A = 2.5200
nat = 32
ntyp = 1
tot_charge=0,
ecutwfc=70,
occupations='smearing',
smearing='methfessel-paxton',
degauss=0.02
/
&electrons
mixing_beta = 0.7,
conv_thr = 1.0d-5
/
&ions
/
&cell
cell_factor=4,
press=0.0
/
ATOMIC_SPECIES
C 12.01060 C.pbe-mt_fhi.UPF
K_POINTS {automatic}
2 2 1 0 0 0
CELL_PARAMETERS {alat}
1.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 2.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 5.950000000000000
ATOMIC_POSITIONS {crystal}
C 0.500000000000000 0.875000000000000 0.208333333333333
C 0.000000000000000 0.125000000000000 0.089285714285714
C 0.500000000000000 0.025000000000000 0.029761904761905
C 0.000000000000000 0.875000000000000 0.148809523809524
C 0.500000000000000 0.775000000000000 0.446428571428571
C 0.000000000000000 0.125000000000000 0.327380952380952
C 0.500000000000000 0.125000000000000 0.267857142857143
C 0.000000000000000 0.875000000000000 0.386904761904762
C 0.000000000000000 0.625000000000000 0.089285714285714
C 0.500000000000000 0.375000000000000 0.208333333333333
C 0.000000000000000 0.375000000000000 0.148809523809524
C 0.500000000000000 0.725000000000000 0.029761904761905
C 0.000000000000000 0.625000000000000 0.327380952380952
C 0.500000000000000 0.475000000000000 0.446428571428571
C 0.000000000000000 0.375000000000000 0.386904761904762
C 0.500000000000000 0.625000000000000 0.267857142857143
C 0.500000000000000 0.125000000000000 0.708333333333333
C 0.000000000000000 0.375000000000000 0.589285714285714
C 0.500000000000000 0.275000000000000 0.529761904761905
C 0.000000000000000 0.125000000000000 0.648809523809524
C 0.500000000000000 0.225000000000000 0.946428571428571
C 0.000000000000000 0.375000000000000 0.827380952380952
C 0.500000000000000 0.375000000000000 0.767857142857143
C 0.000000000000000 0.125000000000000 0.886904761904762
C 0.000000000000000 0.875000000000000 0.589285714285714
C 0.500000000000000 0.625000000000000 0.708333333333333
C 0.000000000000000 0.625000000000000 0.648809523809524
C 0.500000000000000 0.975000000000000 0.529761904761905
C 0.000000000000000 0.875000000000000 0.827380952380952
C 0.500000000000000 0.525000000000000 0.946428571428571
C 0.000000000000000 0.625000000000000 0.886904761904762
C 0.500000000000000 0.875000000000000 0.767857142857143
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
