Dear users,
I am using qe-7.2,Ubuntu 20.I am having the issue regarding structure
relaxation and further calculations of CsPbI3 supercell consisting 40
atoms.How to resolve the problem?
--
Sayan Mandal
Research Scholar, Materials Engineering
IIT Delhi, New Delhi-110016
&CONTROL
calculation = 'scf'
! etot_conv_thr = 4.0000000000d-04
! forc_conv_thr = 1.0000000000d-04
outdir = './out/'
prefix = 'I3'
pseudo_dir = '../pseudo/'
! tprnfor = .true.
! tstress = .true.
verbosity = 'high'
/
&SYSTEM
degauss = 2.0000000000d-02
ecutrho = 3.2000000000d+02
ecutwfc = 4.0000000000d+01
ibrav = 0
nat = 40
nosym = .false.
ntyp = 3
occupations = 'smearing'
smearing = 'mp'
/
&ELECTRONS
conv_thr = 1.0d-09
electron_maxstep = 80
mixing_beta = 4.0000000000d-01
/
ATOMIC_SPECIES
Cs 132.9054519 Cs.pbe-mt_fhi.UPF
I 126.90447 I.pbe-mt_fhi.UPF
Pb 207.2 Pb.pbe-mt_fhi.UPF
ATOMIC_POSITIONS crystal
Cs 0.2500000000 0.2500000000 0.2500000000
Cs 0.2500000000 0.2500000000 0.7500000000
Cs 0.2500000000 0.7500000000 0.2500000000
Cs 0.2500000000 0.7500000000 0.7500000000
Cs 0.7500000000 0.2500000000 0.2500000000
Cs 0.7500000000 0.2500000000 0.7500000000
Cs 0.7500000000 0.7500000000 0.2500000000
Cs 0.7500000000 0.7500000000 0.7500000000
Pb 0.0000000000 0.0000000000 0.0000000000
Pb 0.0000000000 0.0000000000 0.5000000000
Pb 0.0000000000 0.5000000000 0.0000000000
Pb 0.0000000000 0.5000000000 0.5000000000
Pb 0.5000000000 0.0000000000 0.0000000000
Pb 0.5000000000 0.0000000000 0.5000000000
Pb 0.5000000000 0.5000000000 0.0000000000
Pb 0.5000000000 0.5000000000 0.5000000000
I 0.0000000000 0.0000000000 0.2500000000
I 0.0000000000 0.0000000000 0.7500000000
I 0.0000000000 0.5000000000 0.2500000000
I 0.0000000000 0.5000000000 0.7500000000
I 0.5000000000 0.0000000000 0.2500000000
I 0.5000000000 0.0000000000 0.7500000000
I 0.5000000000 0.5000000000 0.2500000000
I 0.5000000000 0.5000000000 0.7500000000
I 0.0000000000 0.2500000000 0.0000000000
I 0.0000000000 0.2500000000 0.5000000000
I 0.0000000000 0.7500000000 0.0000000000
I 0.0000000000 0.7500000000 0.5000000000
I 0.5000000000 0.2500000000 0.0000000000
I 0.5000000000 0.2500000000 0.5000000000
I 0.5000000000 0.7500000000 0.0000000000
I 0.5000000000 0.7500000000 0.5000000000
I 0.2500000000 0.0000000000 0.0000000000
I 0.2500000000 0.0000000000 0.5000000000
I 0.2500000000 0.5000000000 0.0000000000
I 0.2500000000 0.5000000000 0.5000000000
I 0.7500000000 0.0000000000 0.0000000000
I 0.7500000000 0.0000000000 0.5000000000
I 0.7500000000 0.5000000000 0.0000000000
I 0.7500000000 0.5000000000 0.5000000000
K_POINTS automatic
4 4 4 0 0 0
CELL_PARAMETERS angstrom
12.5502843857 0.0000000000 0.0000000000
0.0000000000 12.5502843857 0.0000000000
0.0000000000 0.0000000000 12.5502843857
No protocol specified
--------------------------------------------------------------------------
WARNING: No preset parameters were found for the device that Open MPI
detected:
Local host: come
Device name: irdma0
Device vendor ID: 0x8086
Device vendor part ID: 14289
Default device parameters will be used, which may result in lower
performance. You can edit any of the files specified by the
btl_openib_device_param_files MCA parameter to set values for your
device.
NOTE: You can turn off this warning by setting the MCA parameter
btl_openib_warn_no_device_params_found to 0.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
No OpenFabrics connection schemes reported that they were able to be
used on a specific port. As such, the openib BTL (OpenFabrics
support) will be disabled for this port.
Local host: come
Local device: irdma1
Local port: 1
CPCs attempted: udcm
--------------------------------------------------------------------------
Program PWSCF v.7.2 starts on 12May2025 at 14:33:56
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
104026 MiB available memory on the printing compute node when the
environment starts
Reading input from scf.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 120000
Max angular momentum in pseudopotentials (lmaxx) = 4
file Cs.pbe-mt_fhi.UPF: wavefunction(s) 5d 4f renormalized
file I.pbe-mt_fhi.UPF: wavefunction(s) 5d 4f renormalized
file Pb.pbe-mt_fhi.UPF: wavefunction(s) 5f renormalized
Found identity + ( 0.0000 0.0000 -0.5000) symmetry
This is a supercell, fractional translations are disabled
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
R & G space division: proc/nbgrp/npool/nimage = 4
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per band group will be used
custom distributed-memory algorithm (size of sub-group: 2* 2 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 3582 1788 481 322438 113964 15865
Max 3583 1789 482 322442 113967 15866
Sum 14329 7153 1925 1289759 455863 63461
Using Slab Decomposition
bravais-lattice index = 0
lattice parameter (alat) = 23.7166 a.u.
unit-cell volume = 13340.0452 (a.u.)^3
number of atoms/cell = 40
number of atomic types = 3
number of electrons = 288.00
number of Kohn-Sham states= 173
kinetic-energy cutoff = 40.0000 Ry
charge density cutoff = 320.0000 Ry
scf convergence threshold = 1.0E-09
mixing beta = 0.4000
number of iterations used = 8 plain mixing
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 23.716600 celldm(2)= 0.000000 celldm(3)= 0.000000
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) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for Cs read from file:
../pseudo/Cs.pbe-mt_fhi.UPF
MD5 check sum: 0923bf45ec9ba2264b27186aea41893d
Pseudo is Norm-conserving + core correction, Zval = 1.0
Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
Using radial grid of 551 points, 3 beta functions with:
l(1) = 0
l(2) = 2
l(3) = 3
PseudoPot. # 2 for I read from file:
../pseudo/I.pbe-mt_fhi.UPF
MD5 check sum: a40e5956cfd3a021ba13eee54f446581
Pseudo is Norm-conserving, Zval = 7.0
Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
Using radial grid of 551 points, 3 beta functions with:
l(1) = 1
l(2) = 2
l(3) = 3
PseudoPot. # 3 for Pb read from file:
../pseudo/Pb.pbe-mt_fhi.UPF
MD5 check sum: 5966b728dc5a6bea05289f5a00dbd87b
Pseudo is Norm-conserving + core correction, Zval = 14.0
Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
Using radial grid of 569 points, 3 beta functions with:
l(1) = 1
l(2) = 2
l(3) = 3
atomic species valence mass pseudopotential
Cs 1.00 132.90545 Cs( 1.00)
I 7.00 126.90447 I ( 1.00)
Pb 14.00 207.20000 Pb( 1.00)
48 Sym. Ops., with inversion, found
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 deg rotation - cart. axis [0,0,1]
cryst. s( 2) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 1 )
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 3 180 deg rotation - cart. axis [0,1,0]
cryst. s( 3) = ( -1 0 0 )
( 0 1 0 )
( 0 0 -1 )
cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 4 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( 1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 5 180 deg rotation - cart. axis [1,1,0]
cryst. s( 5) = ( 0 1 0 )
( 1 0 0 )
( 0 0 -1 )
cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 6 180 deg rotation - cart. axis [1,-1,0]
cryst. s( 6) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 7 90 deg rotation - cart. axis [0,0,-1]
cryst. s( 7) = ( 0 -1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 8 90 deg rotation - cart. axis [0,0,1]
cryst. s( 8) = ( 0 1 0 )
( -1 0 0 )
( 0 0 1 )
cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 9 180 deg rotation - cart. axis [1,0,1]
cryst. s( 9) = ( 0 0 1 )
( 0 -1 0 )
( 1 0 0 )
cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 10 180 deg rotation - cart. axis [-1,0,1]
cryst. s(10) = ( 0 0 -1 )
( 0 -1 0 )
( -1 0 0 )
cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 11 90 deg rotation - cart. axis [0,1,0]
cryst. s(11) = ( 0 0 -1 )
( 0 1 0 )
( 1 0 0 )
cart. s(11) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 12 90 deg rotation - cart. axis [0,-1,0]
cryst. s(12) = ( 0 0 1 )
( 0 1 0 )
( -1 0 0 )
cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 13 180 deg rotation - cart. axis [0,1,1]
cryst. s(13) = ( -1 0 0 )
( 0 0 1 )
( 0 1 0 )
cart. s(13) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 14 180 deg rotation - cart. axis [0,1,-1]
cryst. s(14) = ( -1 0 0 )
( 0 0 -1 )
( 0 -1 0 )
cart. s(14) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 15 90 deg rotation - cart. axis [-1,0,0]
cryst. s(15) = ( 1 0 0 )
( 0 0 -1 )
( 0 1 0 )
cart. s(15) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 16 90 deg rotation - cart. axis [1,0,0]
cryst. s(16) = ( 1 0 0 )
( 0 0 1 )
( 0 -1 0 )
cart. s(16) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 17 120 deg rotation - cart. axis [-1,-1,-1]
cryst. s(17) = ( 0 0 1 )
( 1 0 0 )
( 0 1 0 )
cart. s(17) = ( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 18 120 deg rotation - cart. axis [-1,1,1]
cryst. s(18) = ( 0 0 -1 )
( -1 0 0 )
( 0 1 0 )
cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 19 120 deg rotation - cart. axis [1,1,-1]
cryst. s(19) = ( 0 0 -1 )
( 1 0 0 )
( 0 -1 0 )
cart. s(19) = ( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 20 120 deg rotation - cart. axis [1,-1,1]
cryst. s(20) = ( 0 0 1 )
( -1 0 0 )
( 0 -1 0 )
cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 21 120 deg rotation - cart. axis [1,1,1]
cryst. s(21) = ( 0 1 0 )
( 0 0 1 )
( 1 0 0 )
cart. s(21) = ( 0.0000000 0.0000000 1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 22 120 deg rotation - cart. axis [-1,1,-1]
cryst. s(22) = ( 0 -1 0 )
( 0 0 -1 )
( 1 0 0 )
cart. s(22) = ( 0.0000000 0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 23 120 deg rotation - cart. axis [1,-1,-1]
cryst. s(23) = ( 0 -1 0 )
( 0 0 1 )
( -1 0 0 )
cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 24 120 deg rotation - cart. axis [-1,-1,1]
cryst. s(24) = ( 0 1 0 )
( 0 0 -1 )
( -1 0 0 )
cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 25 inversion
cryst. s(25) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s(25) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 26 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s(26) = ( 1 0 0 )
( 0 1 0 )
( 0 0 -1 )
cart. s(26) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 27 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s(27) = ( 1 0 0 )
( 0 -1 0 )
( 0 0 1 )
cart. s(27) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 28 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s(28) = ( -1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s(28) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 29 inv. 180 deg rotation - cart. axis [1,1,0]
cryst. s(29) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 1 )
cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0]
cryst. s(30) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s(30) = ( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1]
cryst. s(31) = ( 0 1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 32 inv. 90 deg rotation - cart. axis [0,0,1]
cryst. s(32) = ( 0 -1 0 )
( 1 0 0 )
( 0 0 -1 )
cart. s(32) = ( 0.0000000 1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 33 inv. 180 deg rotation - cart. axis [1,0,1]
cryst. s(33) = ( 0 0 -1 )
( 0 1 0 )
( -1 0 0 )
cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1]
cryst. s(34) = ( 0 0 1 )
( 0 1 0 )
( 1 0 0 )
cart. s(34) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 35 inv. 90 deg rotation - cart. axis [0,1,0]
cryst. s(35) = ( 0 0 1 )
( 0 -1 0 )
( -1 0 0 )
cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0]
cryst. s(36) = ( 0 0 -1 )
( 0 -1 0 )
( 1 0 0 )
cart. s(36) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 37 inv. 180 deg rotation - cart. axis [0,1,1]
cryst. s(37) = ( 1 0 0 )
( 0 0 -1 )
( 0 -1 0 )
cart. s(37) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1]
cryst. s(38) = ( 1 0 0 )
( 0 0 1 )
( 0 1 0 )
cart. s(38) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0]
cryst. s(39) = ( -1 0 0 )
( 0 0 1 )
( 0 -1 0 )
cart. s(39) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 40 inv. 90 deg rotation - cart. axis [1,0,0]
cryst. s(40) = ( -1 0 0 )
( 0 0 -1 )
( 0 1 0 )
cart. s(40) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1]
cryst. s(41) = ( 0 0 -1 )
( -1 0 0 )
( 0 -1 0 )
cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1]
cryst. s(42) = ( 0 0 1 )
( 1 0 0 )
( 0 -1 0 )
cart. s(42) = ( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1]
cryst. s(43) = ( 0 0 1 )
( -1 0 0 )
( 0 1 0 )
cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1]
cryst. s(44) = ( 0 0 -1 )
( 1 0 0 )
( 0 1 0 )
cart. s(44) = ( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 45 inv. 120 deg rotation - cart. axis [1,1,1]
cryst. s(45) = ( 0 -1 0 )
( 0 0 -1 )
( -1 0 0 )
cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1]
cryst. s(46) = ( 0 1 0 )
( 0 0 1 )
( -1 0 0 )
cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1]
cryst. s(47) = ( 0 1 0 )
( 0 0 -1 )
( 1 0 0 )
cart. s(47) = ( 0.0000000 0.0000000 1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1]
cryst. s(48) = ( 0 -1 0 )
( 0 0 1 )
( 1 0 0 )
cart. s(48) = ( 0.0000000 0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
Cartesian axes
site n. atom positions (alat units)
1 Cs tau( 1) = ( 0.2500000 0.2500000 0.2500000 )
2 Cs tau( 2) = ( 0.2500000 0.2500000 0.7500000 )
3 Cs tau( 3) = ( 0.2500000 0.7500000 0.2500000 )
4 Cs tau( 4) = ( 0.2500000 0.7500000 0.7500000 )
5 Cs tau( 5) = ( 0.7500000 0.2500000 0.2500000 )
6 Cs tau( 6) = ( 0.7500000 0.2500000 0.7500000 )
7 Cs tau( 7) = ( 0.7500000 0.7500000 0.2500000 )
8 Cs tau( 8) = ( 0.7500000 0.7500000 0.7500000 )
9 Pb tau( 9) = ( 0.0000000 0.0000000 0.0000000 )
10 Pb tau( 10) = ( 0.0000000 0.0000000 0.5000000 )
11 Pb tau( 11) = ( 0.0000000 0.5000000 0.0000000 )
12 Pb tau( 12) = ( 0.0000000 0.5000000 0.5000000 )
13 Pb tau( 13) = ( 0.5000000 0.0000000 0.0000000 )
14 Pb tau( 14) = ( 0.5000000 0.0000000 0.5000000 )
15 Pb tau( 15) = ( 0.5000000 0.5000000 0.0000000 )
16 Pb tau( 16) = ( 0.5000000 0.5000000 0.5000000 )
17 I tau( 17) = ( 0.0000000 0.0000000 0.2500000 )
18 I tau( 18) = ( 0.0000000 0.0000000 0.7500000 )
19 I tau( 19) = ( 0.0000000 0.5000000 0.2500000 )
20 I tau( 20) = ( 0.0000000 0.5000000 0.7500000 )
21 I tau( 21) = ( 0.5000000 0.0000000 0.2500000 )
22 I tau( 22) = ( 0.5000000 0.0000000 0.7500000 )
23 I tau( 23) = ( 0.5000000 0.5000000 0.2500000 )
24 I tau( 24) = ( 0.5000000 0.5000000 0.7500000 )
25 I tau( 25) = ( 0.0000000 0.2500000 0.0000000 )
26 I tau( 26) = ( 0.0000000 0.2500000 0.5000000 )
27 I tau( 27) = ( 0.0000000 0.7500000 0.0000000 )
28 I tau( 28) = ( 0.0000000 0.7500000 0.5000000 )
29 I tau( 29) = ( 0.5000000 0.2500000 0.0000000 )
30 I tau( 30) = ( 0.5000000 0.2500000 0.5000000 )
31 I tau( 31) = ( 0.5000000 0.7500000 0.0000000 )
32 I tau( 32) = ( 0.5000000 0.7500000 0.5000000 )
33 I tau( 33) = ( 0.2500000 0.0000000 0.0000000 )
34 I tau( 34) = ( 0.2500000 0.0000000 0.5000000 )
35 I tau( 35) = ( 0.2500000 0.5000000 0.0000000 )
36 I tau( 36) = ( 0.2500000 0.5000000 0.5000000 )
37 I tau( 37) = ( 0.7500000 0.0000000 0.0000000 )
38 I tau( 38) = ( 0.7500000 0.0000000 0.5000000 )
39 I tau( 39) = ( 0.7500000 0.5000000 0.0000000 )
40 I tau( 40) = ( 0.7500000 0.5000000 0.5000000 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 Cs tau( 1) = ( 0.2500000 0.2500000 0.2500000 )
2 Cs tau( 2) = ( 0.2500000 0.2500000 0.7500000 )
3 Cs tau( 3) = ( 0.2500000 0.7500000 0.2500000 )
4 Cs tau( 4) = ( 0.2500000 0.7500000 0.7500000 )
5 Cs tau( 5) = ( 0.7500000 0.2500000 0.2500000 )
6 Cs tau( 6) = ( 0.7500000 0.2500000 0.7500000 )
7 Cs tau( 7) = ( 0.7500000 0.7500000 0.2500000 )
8 Cs tau( 8) = ( 0.7500000 0.7500000 0.7500000 )
9 Pb tau( 9) = ( 0.0000000 0.0000000 0.0000000 )
10 Pb tau( 10) = ( 0.0000000 0.0000000 0.5000000 )
11 Pb tau( 11) = ( 0.0000000 0.5000000 0.0000000 )
12 Pb tau( 12) = ( 0.0000000 0.5000000 0.5000000 )
13 Pb tau( 13) = ( 0.5000000 0.0000000 0.0000000 )
14 Pb tau( 14) = ( 0.5000000 0.0000000 0.5000000 )
15 Pb tau( 15) = ( 0.5000000 0.5000000 0.0000000 )
16 Pb tau( 16) = ( 0.5000000 0.5000000 0.5000000 )
17 I tau( 17) = ( 0.0000000 0.0000000 0.2500000 )
18 I tau( 18) = ( 0.0000000 0.0000000 0.7500000 )
19 I tau( 19) = ( 0.0000000 0.5000000 0.2500000 )
20 I tau( 20) = ( 0.0000000 0.5000000 0.7500000 )
21 I tau( 21) = ( 0.5000000 0.0000000 0.2500000 )
22 I tau( 22) = ( 0.5000000 0.0000000 0.7500000 )
23 I tau( 23) = ( 0.5000000 0.5000000 0.2500000 )
24 I tau( 24) = ( 0.5000000 0.5000000 0.7500000 )
25 I tau( 25) = ( 0.0000000 0.2500000 0.0000000 )
26 I tau( 26) = ( 0.0000000 0.2500000 0.5000000 )
27 I tau( 27) = ( 0.0000000 0.7500000 0.0000000 )
28 I tau( 28) = ( 0.0000000 0.7500000 0.5000000 )
29 I tau( 29) = ( 0.5000000 0.2500000 0.0000000 )
30 I tau( 30) = ( 0.5000000 0.2500000 0.5000000 )
31 I tau( 31) = ( 0.5000000 0.7500000 0.0000000 )
32 I tau( 32) = ( 0.5000000 0.7500000 0.5000000 )
33 I tau( 33) = ( 0.2500000 0.0000000 0.0000000 )
34 I tau( 34) = ( 0.2500000 0.0000000 0.5000000 )
35 I tau( 35) = ( 0.2500000 0.5000000 0.0000000 )
36 I tau( 36) = ( 0.2500000 0.5000000 0.5000000 )
37 I tau( 37) = ( 0.7500000 0.0000000 0.0000000 )
38 I tau( 38) = ( 0.7500000 0.0000000 0.5000000 )
39 I tau( 39) = ( 0.7500000 0.5000000 0.0000000 )
40 I tau( 40) = ( 0.7500000 0.5000000 0.5000000 )
number of k points= 10 Methfessel-Paxton smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.1875000
k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0937500
k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.3750000
k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.3750000
k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0937500
k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000
k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.3750000
k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.1875000
k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0312500
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.1875000
k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0937500
k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.3750000
k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.3750000
k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0937500
k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000
k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.3750000
k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.1875000
k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0312500
Dense grid: 1289759 G-vectors FFT dimensions: ( 135, 135, 135)
Smooth grid: 455863 G-vectors FFT dimensions: ( 96, 96, 96)
Dynamical RAM for wfc: 37.61 MB
Dynamical RAM for wfc (w. buffer): 413.70 MB
Dynamical RAM for str. fact: 14.76 MB
Dynamical RAM for local pot: 0.00 MB
Dynamical RAM for nlocal pot: 126.96 MB
Dynamical RAM for qrad: 1.72 MB
Dynamical RAM for rho,v,vnew: 28.94 MB
Dynamical RAM for rhoin: 9.65 MB
Dynamical RAM for rho*nmix: 78.72 MB
Dynamical RAM for G-vectors: 19.32 MB
Dynamical RAM for h,s,v(r/c): 1.37 MB
Dynamical RAM for <psi|beta>: 1.54 MB
Dynamical RAM for psi: 75.22 MB
Dynamical RAM for hpsi: 75.22 MB
Dynamical RAM for wfcinit/wfcrot: 287.64 MB
Estimated static dynamical RAM per process > 658.37 MB
Estimated max dynamical RAM per process > 1.00 GB
Estimated total dynamical RAM > 4.00 GB
Check: negative core charge= -0.000001
Initial potential from superposition of free atoms
starting charge 207.6410, renormalised to 288.0000
negative rho (up, down): 3.793E-05 0.000E+00
Starting wfcs are 640 randomized atomic wfcs
[come:1690322] 7 more processes have sent help message help-mpi-btl-openib.txt
/ no device params found
[come:1690322] Set MCA parameter "orte_base_help_aggregate" to 0 to see all
help / error messages
[come:1690322] 3 more processes have sent help message
help-mpi-btl-openib-cpc-base.txt / no cpcs for port
libi40iw-i40iw_ureg_mr: Failed to register memory
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
libi40iw-i40iw_ureg_mr: Failed to register memory
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x7f0a7c2ded11 in ???
#1 0x7f0a7c2ddee5 in ???
#2 0x7f0a7bf5408f in ???
at
/build/glibc-FcRMwW/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
#3 0x7f0a7998d1c2 in ???
#4 0x7f0a7bd66853 in ???
#5 0x7f0a7be39904 in ???
#6 0x7f0a7be9383b in ???
#7 0x7f0a7be8fa3e in ???
#8 0x7f0a79703d95 in ???
#9 0x7f0a7be51b0f in ???
#10 0x7f0a7c5ce0a8 in ???
#11 0x55b1995f1fef in __zhpev_module_MOD_pzsteqr
at /home/yash/Downloads/q-e-qe-7.2/LAXlib/zhpev_drv.f90:1184
#12 0x55b1995f7793 in pzhpev_drv_x_
at /home/yash/Downloads/q-e-qe-7.2/LAXlib/zhpev_drv.f90:1631
#13 0x55b1995ec354 in laxlib_pzheevd_x_
at /home/yash/Downloads/q-e-qe-7.2/LAXlib/ptoolkit.f90:6085
#14 0x55b1995d467c in laxlib_pcdiaghg_
at /home/yash/Downloads/q-e-qe-7.2/LAXlib/cdiaghg.f90:591
#15 0x55b1991b6c92 in protate_wfc_k_
at /home/yash/Downloads/q-e-qe-7.2/KS_Solvers/DENSE/rotate_wfc_k.f90:256
#16 0x55b19903924a in rotate_wfc_
at /home/yash/Downloads/q-e-qe-7.2/PW/src/rotate_wfc.f90:69
#17 0x55b198fd6ab2 in init_wfc_
at /home/yash/Downloads/q-e-qe-7.2/PW/src/wfcinit.f90:418
#18 0x55b198fd86a7 in wfcinit_
at /home/yash/Downloads/q-e-qe-7.2/PW/src/wfcinit.f90:254
#19 0x55b198ed00e9 in init_run_
at /home/yash/Downloads/q-e-qe-7.2/PW/src/init_run.f90:192
#20 0x55b198f62358 in run_pwscf_
at /home/yash/Downloads/q-e-qe-7.2/PW/src/run_pwscf.f90:158
#21 0x55b198e77ec3 in pwscf
at /home/yash/Downloads/q-e-qe-7.2/PW/src/pwscf.f90:85
#22 0x55b198e77bfe in main
at /home/yash/Downloads/q-e-qe-7.2/PW/src/pwscf.f90:40
#0 0x7fe086f9ed11 in ???
#1 0x7fe086f9dee5 in ???
#2 0x7fe086c1408f in ???
at
/build/glibc-FcRMwW/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
#3 0x7fe08464d1c2 in ???
#4 0x7fe086a26853 in ???
#5 0x7fe086af9904 in ???
#6 0x7fe086b5383b in ???
#7 0x7fe086b4fa3e in ???
#8 0x7fe0843c3d95 in ???
#9 0x7fe086b11b0f in ???
#10 0x7fe08728e0a8 in ???
#11 0x56061639f048 in __zhpev_module_MOD_pzsteqr
at /home/yash/Downloads/q-e-qe-7.2/LAXlib/zhpev_drv.f90:1192
#12 0x5606163a4793 in pzhpev_drv_x_
at /home/yash/Downloads/q-e-qe-7.2/LAXlib/zhpev_drv.f90:1631
#13 0x560616399354 in laxlib_pzheevd_x_
at /home/yash/Downloads/q-e-qe-7.2/LAXlib/ptoolkit.f90:6085
#14 0x56061638167c in laxlib_pcdiaghg_
at /home/yash/Downloads/q-e-qe-7.2/LAXlib/cdiaghg.f90:591
#15 0x560615f63c92 in protate_wfc_k_
at /home/yash/Downloads/q-e-qe-7.2/KS_Solvers/DENSE/rotate_wfc_k.f90:256
#16 0x560615de624a in rotate_wfc_
at /home/yash/Downloads/q-e-qe-7.2/PW/src/rotate_wfc.f90:69
#17 0x560615d83ab2 in init_wfc_
at /home/yash/Downloads/q-e-qe-7.2/PW/src/wfcinit.f90:418
#18 0x560615d856a7 in wfcinit_
at /home/yash/Downloads/q-e-qe-7.2/PW/src/wfcinit.f90:254
#19 0x560615c7d0e9 in init_run_
at /home/yash/Downloads/q-e-qe-7.2/PW/src/init_run.f90:192
#20 0x560615d0f358 in run_pwscf_
at /home/yash/Downloads/q-e-qe-7.2/PW/src/run_pwscf.f90:158
#21 0x560615c24ec3 in pwscf
at /home/yash/Downloads/q-e-qe-7.2/PW/src/pwscf.f90:85
#22 0x560615c24bfe in main
at /home/yash/Downloads/q-e-qe-7.2/PW/src/pwscf.f90:40
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpirun noticed that process rank 1 with PID 0 on node come exited on signal 11
(Segmentation fault).
--------------------------------------------------------------------------
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