[QE-users] Relaxation of W2N Error
Rutika Savaliya
rutika.savaliya at mail.mcgill.ca
Fri Jul 2 16:45:18 CEST 2021
Hello,
I am trying to run relaxation calculation of a cif file from materials project, mp-27943 on computecanada. Input file is as below and, I have attached the error I am receiving. Please help me solve this error.
PS. Have attached the CRASH file.
Input:
&CONTROL
calculation = "relax"
forc_conv_thr = 1.00000e-03
pseudo_dir = "/scratch/srutika/pseudopot"
restart_mode = "from_scratch"
/
&SYSTEM
a = 2.83521e+00
c = 1.76567e+01
degauss = 1.00000e-02
ecutrho = 2.25000e+02
ecutwfc = 2.50000e+01
ibrav = 4
nat = 9
nspin = 2
ntyp = 2
occupations = "smearing"
smearing = "gaussian"
starting_magnetization(1) = 2.00000e-01
starting_magnetization(2) = 0.00000e+00
/
&ELECTRONS
conv_thr = 1.00000e-03
electron_maxstep = 200
mixing_beta = 4.00000e-01
startingpot = "atomic"
startingwfc = "atomic+random"
/
&IONS
ion_dynamics = "bfgs"
/
&CELL
/
K_POINTS {automatic}
5 5 1 0 0 0
ATOMIC_SPECIES
W 183.84000 W.pbe-spn-kjpaw_psl.1.0.0.UPF
N 14.00674 N.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS {angstrom}
W 0.000000 0.000000 1.336379
W 0.000000 0.000000 16.320278
W -0.000000 1.636907 4.626521
W 1.417603 0.818453 13.030136
W -0.000000 1.636907 7.366357
W 1.417603 0.818453 10.290300
N 0.000000 0.000000 8.828328
N -0.000000 1.636907 2.654378
N 1.417603 0.818453 15.002279
Output Error:
Message from routine get_command_line:
unexpected argument # 2 :-i
Program PWSCF v.6.1 (svn rev. 13369) starts on 2Jul2021 at 2: 8:43
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);
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 192 processors
R & G space division: proc/nbgrp/npool/nimage = 192
Waiting for input...
Reading input from standard input
Warning: card &CELL ignored
Warning: card / ignored
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 W.pbe-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 6S 5P 5D renormalized
file N.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 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: 9* 9 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 2 1 0 230 33 0
Max 3 2 1 275 107 61
Sum 439 199 61 47229 14081 2581
bravais-lattice index = 4
lattice parameter (alat) = 5.3578 a.u.
unit-cell volume = 829.4825 (a.u.)^3
number of atoms/cell = 9
number of atomic types = 2
number of electrons = 99.00
number of Kohn-Sham states= 60
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 225.0000 Ry
convergence threshold = 1.0E-03
mixing beta = 0.4000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
nstep = 50
celldm(1)= 5.357770 celldm(2)= 0.000000 celldm(3)= 6.227652
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( -0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 6.227652 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 0.000000 )
b(2) = ( 0.000000 1.154701 0.000000 )
b(3) = ( 0.000000 0.000000 0.160574 )
PseudoPot. # 1 for W read from file:
/scratch/srutika/pseudopot/W.pbe-spn-kjpaw_psl.1.0.0.UPF
MD5 check sum: f3acacb803c85a3663896168a67a7ce2
Pseudo is Projector augmented-wave + core cor, Zval = 14.0
Generated using "atomic" code by A. Dal Corso v.5.1.2
Shape of augmentation charge: PSQ
Using radial grid of 1273 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for N read from file:
/scratch/srutika/pseudopot/N.pbe-n-kjpaw_psl.1.0.0.UPF
MD5 check sum: e0e4e94a9c4025c5b51bd7d8793849bd
Pseudo is Projector augmented-wave + core cor, Zval = 5.0
Generated using "atomic" code by A. Dal Corso v.5.1.2
Shape of augmentation charge: PSQ
Using radial grid of 1085 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
W 14.00 183.84000 W( 1.00)
N 5.00 14.00674 N( 1.00)
Starting magnetic structure
atomic species magnetization
W 0.200
N 0.000
12 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 W tau( 1) = ( 0.0000000 0.0000000 0.4713510 )
2 W tau( 2) = ( 0.0000000 0.0000000 5.7562854 )
3 W tau( 3) = ( 0.0000000 0.5773495 1.6318089 )
4 W tau( 4) = ( 0.4999993 0.2886746 4.5958275 )
5 W tau( 5) = ( 0.0000000 0.5773495 2.5981698 )
6 W tau( 6) = ( 0.4999993 0.2886746 3.6294666 )
7 N tau( 7) = ( 0.0000000 0.0000000 3.1138180 )
8 N tau( 8) = ( 0.0000000 0.5773495 0.9362192 )
9 N tau( 9) = ( 0.4999993 0.2886746 5.2914172 )
number of k points= 5 gaussian smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0400000
k( 2) = ( 0.0000000 0.2309401 0.0000000), wk = 0.2400000
k( 3) = ( 0.0000000 0.4618802 0.0000000), wk = 0.2400000
k( 4) = ( 0.2000000 0.3464102 0.0000000), wk = 0.2400000
k( 5) = ( 0.2000000 0.5773503 0.0000000), wk = 0.2400000
Dense grid: 47229 G-vectors FFT dimensions: ( 25, 25, 160)
Smooth grid: 14081 G-vectors FFT dimensions: ( 18, 18, 108)
Estimated max dynamical RAM per process > 1.62MB
Estimated total allocated dynamical RAM > 311.32MB
Generating pointlists ...
new r_m : 0.2869 (alat units) 1.5373 (a.u.) for type 1
new r_m : 0.2869 (alat units) 1.5373 (a.u.) for type 2
Message from routine sym_rho_init:
some processors have no G-vectors for symmetrization
Message from routine sym_rho_init:
some processors have no G-vectors for symmetrization
Message from routine sym_rho_init:
some processors have no G-vectors for symmetrization
Message from routine sym_rho_init:
some processors have no G-vectors for symmetrization
some processors have no G-vectors for symmetrization
Message from routine sym_rho_init:
some processors have no G-vectors for symmetrization
Message from routine sym_rho_init:
some processors have no G-vectors for symmetrization
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine n_plane_waves (1):
No plane waves found: running on too many processors?
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine n_plane_waves (1):
No plane waves found: running on too many processors?
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
Please suggest me if there is another way to find the vibrations.
Thank You
Regards,
Rutika
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