Dear QE users,
Im getting an error when I have done vc-relax calcualtion for Ni2P hexagonal
lattice asking me to use pencil decomposition. Under which cards and what
comment should be written to eliminate this error.
Im attaching the input and output files of the same. kindly have a look into
these.
Thanking you,
Suraj
Research student,
IIT Kharagpur
&CONTROL
calculation = "vc-relax"
prefix= 'Ni2Pvcrelax'
etot_conv_thr= 1.00000e-05
forc_conv_thr = 1.00000e-05
max_seconds = 6.72800e+05
tprnfor=.true.
verbosity='high'
pseudo_dir='./pseudo'
outdir = './outdir'
/
&SYSTEM
a = 5.81965e+00
c = 3.33582e+00
ibrav = 4
nat = 9
ntyp = 2
nspin=2
occupations= "smearing"
smearing ='gaussian'
degauss =0.02
ecutwfc =80
ecutrho =800
starting_magnetization(1) = 2.00000e-01
starting_magnetization(2) = 0.00000e+01
/
&ELECTRONS
conv_thr = 1.00000e-07
electron_maxstep = 8655500
mixing_ndim=12
mixing_mode='local-TF'
mixing_beta=0.15
startingpot = "atomic"
startingwfc = "atomic+random"
/
&IONS
ion_dynamics='bfgs'
/
&CELL
cell_dynamics='bfgs'
/
ATOMIC_SPECIES
Ni 58.69340 Ni.pbe-spn-rrkjus_psl.1.0.0.UPF
P 30.97376 P.pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS {angstrom}
Ni 3.493485 0.000000 1.667912
Ni -1.746742 3.025447 1.667912
Ni 1.163084 2.014520 1.667912
Ni 2.153836 3.730553 0.000000
Ni -0.755990 1.309414 0.000000
Ni 1.511981 0.000000 0.000000
P -0.000003 3.359979 0.000000
P 0.000000 0.000000 1.667912
P 2.909829 1.679987 0.000000
K_POINTS {automatic}
3 3 3 0 0 0
Program PWSCF v.6.8 starts on 22Jul2024 at 10:27:43
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 & OpenMP), running on 40 processor cores
Number of MPI processes: 40
Threads/MPI process: 1
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 40
177738 MiB available memory on the printing compute node when the
environment starts
Reading input from Ni2Pvcrelax.in
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) = 4
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: 6* 6 procs)
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine fft_type_set (6):
there are processes with no planes. Use pencil decomposition (-pd .true.)
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine fft_type_set (6):
there are processes with no planes. Use pencil decomposition (-pd .true.)
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine fft_type_set (6):
there are processes with no planes. Use pencil decomposition (-pd .true.)
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine fft_type_set (6):
there are processes with no planes. Use pencil decomposition (-pd .true.)
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
Abort(6) on node 36 (rank 36 in comm 0): application called
MPI_Abort(MPI_COMM_WORLD, 6) - process 36
Abort(6) on node 37 (rank 37 in comm 0): application called
MPI_Abort(MPI_COMM_WORLD, 6) - process 37
Abort(6) on node 38 (rank 38 in comm 0): application called
MPI_Abort(MPI_COMM_WORLD, 6) - process 38
Abort(6) on node 39 (rank 39 in comm 0): application called
MPI_Abort(MPI_COMM_WORLD, 6) - process 39
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