Dear users and developers,
&CONTROL
calculation = 'relax'
etot_conv_thr = 6.0000000000d-05
forc_conv_thr = 1.0000000000d-04
outdir = './out/'
prefix = 'aiida'
pseudo_dir = './pseudo/'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
tefield = .true.
dipfield = .true.
wf_collect = .true.
!max_seconds = 64800
/
&SYSTEM
degauss = 0.02
ecutrho = 5.0000000000d+02
ecutwfc = 5.0000000000d+01
ibrav = 0
nat = 192
!nosym = .true.
!nspin = 2
ntyp = 2
occupations = 'smearing'
smearing = 'gaussian'
vdw_corr = 'dft-D3'
edir = 3
emaxpos = 0.85
eopreg = 0.0357419858
eamp = 0.0
/
&ELECTRONS
!conv_thr = 1.2000000000d-09
electron_maxstep = 300
mixing_beta = 4.0000000000d-01
/
&ions
/
&cell
/
ATOMIC_SPECIES
O 15.9994 O.pbesol-n-kjpaw_psl.0.1.UPF
Ti 47.867 ti_pbesol_v1.4.uspp.F.UPF
ATOMIC_POSITIONS crystal
O 0.0000000000 0.0000000000 0.0000000000 0 0 0
O 0.0000000000 0.2500000000 0.0000000000 0 0 0
O 0.0000000000 0.5000000000 0.0000000000 0 0 0
O 0.0000000000 0.7500000000 0.0000000000 0 0 0
O 0.2500000000 0.0000000000 0.0000000000 0 0 0
O 0.2500000000 0.2500000000 0.0000000000 0 0 0
O 0.2500000000 0.5000000000 0.0000000000 0 0 0
O 0.2500000000 0.7500000000 0.0000000000 0 0 0
O 0.5000000000 0.0000000000 0.0000000000 0 0 0
O 0.5000000000 0.2500000000 0.0000000000 0 0 0
O 0.5000000000 0.5000000000 0.0000000000 0 0 0
O 0.5000000000 0.7500000000 0.0000000000 0 0 0
O 0.7500000000 0.0000000000 0.0000000000 0 0 0
O 0.7500000000 0.2500000000 0.0000000000 0 0 0
O 0.7500000000 0.5000000000 0.0000000000 0 0 0
O 0.7500000000 0.7500000000 0.0000000000 0 0 0
Ti 0.8750000000 0.0000000000 0.0145140000 0 0 0
Ti 0.8750000000 0.2500000000 0.0145140000 0 0 0
Ti 0.8750000000 0.5000000000 0.0145140000 0 0 0
Ti 0.8750000000 0.7500000000 0.0145140000 0 0 0
Ti 0.1250000000 0.0000000000 0.0145140000 0 0 0
Ti 0.1250000000 0.2500000000 0.0145140000 0 0 0
Ti 0.1250000000 0.5000000000 0.0145140000 0 0 0
Ti 0.1250000000 0.7500000000 0.0145140000 0 0 0
Ti 0.3750000000 0.0000000000 0.0145140000 0 0 0
Ti 0.3750000000 0.2500000000 0.0145140000 0 0 0
Ti 0.3750000000 0.5000000000 0.0145140000 0 0 0
Ti 0.3750000000 0.7500000000 0.0145140000 0 0 0
Ti 0.6250000000 0.0000000000 0.0145140000 0 0 0
Ti 0.6250000000 0.2500000000 0.0145140000 0 0 0
Ti 0.6250000000 0.5000000000 0.0145140000 0 0 0
Ti 0.6250000000 0.7500000000 0.0145140000 0 0 0
O 0.1250000000 0.1250000000 0.0290280000 0 0 0
O 0.1250000000 0.3750000000 0.0290280000 0 0 0
O 0.1250000000 0.6250000000 0.0290280000 0 0 0
O 0.1250000000 0.8750000000 0.0290280000 0 0 0
O 0.3750000000 0.1250000000 0.0290280000 0 0 0
O 0.3750000000 0.3750000000 0.0290280000 0 0 0
O 0.3750000000 0.6250000000 0.0290280000 0 0 0
O 0.3750000000 0.8750000000 0.0290280000 0 0 0
O 0.6250000000 0.1250000000 0.0290280000 0 0 0
O 0.6250000000 0.3750000000 0.0290280000 0 0 0
O 0.6250000000 0.6250000000 0.0290280000 0 0 0
O 0.6250000000 0.8750000000 0.0290280000 0 0 0
O 0.8750000000 0.1250000000 0.0290280000 0 0 0
O 0.8750000000 0.3750000000 0.0290280000 0 0 0
O 0.8750000000 0.6250000000 0.0290280000 0 0 0
O 0.8750000000 0.8750000000 0.0290280000 0 0 0
O 0.8750000000 0.0000000000 0.0853770000 0 0 0
O 0.8750000000 0.2500000000 0.0853770000 0 0 0
O 0.8750000000 0.5000000000 0.0853770000 0 0 0
O 0.8750000000 0.7500000000 0.0853770000 0 0 0
O 0.1250000000 0.0000000000 0.0853770000 0 0 0
O 0.1250000000 0.2500000000 0.0853770000 0 0 0
O 0.1250000000 0.5000000000 0.0853770000 0 0 0
O 0.1250000000 0.7500000000 0.0853770000 0 0 0
O 0.3750000000 0.0000000000 0.0853770000 0 0 0
O 0.3750000000 0.2500000000 0.0853770000 0 0 0
O 0.3750000000 0.5000000000 0.0853770000 0 0 0
O 0.3750000000 0.7500000000 0.0853770000 0 0 0
O 0.6250000000 0.0000000000 0.0853770000 0 0 0
O 0.6250000000 0.2500000000 0.0853770000 0 0 0
O 0.6250000000 0.5000000000 0.0853770000 0 0 0
O 0.6250000000 0.7500000000 0.0853770000 0 0 0
Ti 0.1250000000 0.1250000000 0.0998910000 0 0 0
Ti 0.1250000000 0.3750000000 0.0998910000 0 0 0
Ti 0.1250000000 0.6250000000 0.0998910000 0 0 0
Ti 0.1250000000 0.8750000000 0.0998910000 0 0 0
Ti 0.3750000000 0.1250000000 0.0998910000 0 0 0
Ti 0.3750000000 0.3750000000 0.0998910000 0 0 0
Ti 0.3750000000 0.6250000000 0.0998910000 0 0 0
Ti 0.3750000000 0.8750000000 0.0998910000 0 0 0
Ti 0.6250000000 0.1250000000 0.0998910000 0 0 0
Ti 0.6250000000 0.3750000000 0.0998910000 0 0 0
Ti 0.6250000000 0.6250000000 0.0998910000 0 0 0
Ti 0.6250000000 0.8750000000 0.0998910000 0 0 0
Ti 0.8750000000 0.1250000000 0.0998910000 0 0 0
Ti 0.8750000000 0.3750000000 0.0998910000 0 0 0
Ti 0.8750000000 0.6250000000 0.0998910000 0 0 0
Ti 0.8750000000 0.8750000000 0.0998910000 0 0 0
O 0.0000000000 0.1250000000 0.1144060000 0 0 0
O 0.0000000000 0.3750000000 0.1144060000 0 0 0
O 0.0000000000 0.6250000000 0.1144060000 0 0 0
O 0.0000000000 0.8750000000 0.1144060000 0 0 0
O 0.2500000000 0.1250000000 0.1144060000 0 0 0
O 0.2500000000 0.3750000000 0.1144060000 0 0 0
O 0.2500000000 0.6250000000 0.1144060000 0 0 0
O 0.2500000000 0.8750000000 0.1144060000 0 0 0
O 0.5000000000 0.1250000000 0.1144060000 0 0 0
O 0.5000000000 0.3750000000 0.1144060000 0 0 0
O 0.5000000000 0.6250000000 0.1144060000 0 0 0
O 0.5000000000 0.8750000000 0.1144060000 0 0 0
O 0.7500000000 0.1250000000 0.1144060000 0 0 0
O 0.7500000000 0.3750000000 0.1144060000 0 0 0
O 0.7500000000 0.6250000000 0.1144060000 0 0 0
O 0.7500000000 0.8750000000 0.1144060000 0 0 0
O 0.1250000000 0.1250000000 0.1707550000 1 1 1
O 0.1250000000 0.3750000000 0.1707550000 1 1 1
O 0.1250000000 0.6250000000 0.1707550000 1 1 1
O 0.1250000000 0.8750000000 0.1707550000 1 1 1
O 0.3750000000 0.1250000000 0.1707550000 1 1 1
O 0.3750000000 0.3750000000 0.1707550000 1 1 1
O 0.3750000000 0.6250000000 0.1707550000 1 1 1
O 0.3750000000 0.8750000000 0.1707550000 1 1 1
O 0.6250000000 0.1250000000 0.1707550000 1 1 1
O 0.6250000000 0.3750000000 0.1707550000 1 1 1
O 0.6250000000 0.6250000000 0.1707550000 1 1 1
O 0.6250000000 0.8750000000 0.1707550000 1 1 1
O 0.8750000000 0.1250000000 0.1707550000 1 1 1
O 0.8750000000 0.3750000000 0.1707550000 1 1 1
O 0.8750000000 0.6250000000 0.1707550000 1 1 1
O 0.8750000000 0.8750000000 0.1707550000 1 1 1
Ti 0.0000000000 0.1250000000 0.1852690000 1 1 1
Ti 0.0000000000 0.3750000000 0.1852690000 1 1 1
Ti 0.0000000000 0.6250000000 0.1852690000 1 1 1
Ti 0.0000000000 0.8750000000 0.1852690000 1 1 1
Ti 0.2500000000 0.1250000000 0.1852690000 1 1 1
Ti 0.2500000000 0.3750000000 0.1852690000 1 1 1
Ti 0.2500000000 0.6250000000 0.1852690000 1 1 1
Ti 0.2500000000 0.8750000000 0.1852690000 1 1 1
Ti 0.5000000000 0.1250000000 0.1852690000 1 1 1
Ti 0.5000000000 0.3750000000 0.1852690000 1 1 1
Ti 0.5000000000 0.6250000000 0.1852690000 1 1 1
Ti 0.5000000000 0.8750000000 0.1852690000 1 1 1
Ti 0.7500000000 0.1250000000 0.1852690000 1 1 1
Ti 0.7500000000 0.3750000000 0.1852690000 1 1 1
Ti 0.7500000000 0.6250000000 0.1852690000 1 1 1
Ti 0.7500000000 0.8750000000 0.1852690000 1 1 1
O 0.0000000000 0.0000000000 0.1997830000 1 1 1
O 0.0000000000 0.2500000000 0.1997830000 1 1 1
O 0.0000000000 0.5000000000 0.1997830000 1 1 1
O 0.0000000000 0.7500000000 0.1997830000 1 1 1
O 0.2500000000 0.0000000000 0.1997830000 1 1 1
O 0.2500000000 0.2500000000 0.1997830000 1 1 1
O 0.2500000000 0.5000000000 0.1997830000 1 1 1
O 0.2500000000 0.7500000000 0.1997830000 1 1 1
O 0.5000000000 0.0000000000 0.1997830000 1 1 1
O 0.5000000000 0.2500000000 0.1997830000 1 1 1
O 0.5000000000 0.5000000000 0.1997830000 1 1 1
O 0.5000000000 0.7500000000 0.1997830000 1 1 1
O 0.7500000000 0.0000000000 0.1997830000 1 1 1
O 0.7500000000 0.2500000000 0.1997830000 1 1 1
O 0.7500000000 0.5000000000 0.1997830000 1 1 1
O 0.7500000000 0.7500000000 0.1997830000 1 1 1
O 0.0000000000 0.1250000000 0.2561320000 1 1 1
O 0.0000000000 0.3750000000 0.2561320000 1 1 1
O 0.0000000000 0.6250000000 0.2561320000 1 1 1
O 0.0000000000 0.8750000000 0.2561320000 1 1 1
O 0.2500000000 0.1250000000 0.2561320000 1 1 1
O 0.2500000000 0.3750000000 0.2561320000 1 1 1
O 0.2500000000 0.6250000000 0.2561320000 1 1 1
O 0.2500000000 0.8750000000 0.2561320000 1 1 1
O 0.5000000000 0.1250000000 0.2561320000 1 1 1
O 0.5000000000 0.3750000000 0.2561320000 1 1 1
O 0.5000000000 0.6250000000 0.2561320000 1 1 1
O 0.5000000000 0.8750000000 0.2561320000 1 1 1
O 0.7500000000 0.1250000000 0.2561320000 1 1 1
O 0.7500000000 0.3750000000 0.2561320000 1 1 1
O 0.7500000000 0.6250000000 0.2561320000 1 1 1
O 0.7500000000 0.8750000000 0.2561320000 1 1 1
Ti 0.0000000000 0.0000000000 0.2706460000 1 1 1
Ti 0.0000000000 0.2500000000 0.2706460000 1 1 1
Ti 0.0000000000 0.5000000000 0.2706460000 1 1 1
Ti 0.0000000000 0.7500000000 0.2706460000 1 1 1
Ti 0.2500000000 0.0000000000 0.2706460000 1 1 1
Ti 0.2500000000 0.2500000000 0.2706460000 1 1 1
Ti 0.2500000000 0.5000000000 0.2706460000 1 1 1
Ti 0.2500000000 0.7500000000 0.2706460000 1 1 1
Ti 0.5000000000 0.0000000000 0.2706460000 1 1 1
Ti 0.5000000000 0.2500000000 0.2706460000 1 1 1
Ti 0.5000000000 0.5000000000 0.2706460000 1 1 1
Ti 0.5000000000 0.7500000000 0.2706460000 1 1 1
Ti 0.7500000000 0.0000000000 0.2706460000 1 1 1
Ti 0.7500000000 0.2500000000 0.2706460000 1 1 1
Ti 0.7500000000 0.5000000000 0.2706460000 1 1 1
Ti 0.7500000000 0.7500000000 0.2706460000 1 1 1
O 0.8750000000 0.0000000000 0.2851600000 1 1 1
O 0.8750000000 0.2500000000 0.2851600000 1 1 1
O 0.8750000000 0.5000000000 0.2851600000 1 1 1
O 0.8750000000 0.7500000000 0.2851600000 1 1 1
O 0.1250000000 0.0000000000 0.2851600000 1 1 1
O 0.1250000000 0.2500000000 0.2851600000 1 1 1
O 0.1250000000 0.5000000000 0.2851600000 1 1 1
O 0.1250000000 0.7500000000 0.2851600000 1 1 1
O 0.3750000000 0.0000000000 0.2851600000 1 1 1
O 0.3750000000 0.2500000000 0.2851600000 1 1 1
O 0.3750000000 0.5000000000 0.2851600000 1 1 1
O 0.3750000000 0.7500000000 0.2851600000 1 1 1
O 0.6250000000 0.0000000000 0.2851600000 1 1 1
O 0.6250000000 0.2500000000 0.2851600000 1 1 1
O 0.6250000000 0.5000000000 0.2851600000 1 1 1
O 0.6250000000 0.7500000000 0.2851600000 1 1 1
K_POINTS automatic
3 3 2 0 0 0
CELL_PARAMETERS angstrom
15.0734840000 0.0000000000 0.0000000000
0.0000000000 15.0734840000 0.0000000000
0.0000000000 0.0000000000 27.9783000000
I have problem with calculation, it stops after 2nd iteration with message:
iteration # 2 ecut= 50.00 Ry beta= 0.40
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3039 MiB given to the printing process from OS
1923 MiB allocation reported by mallinfo(arena+hblkhd)
63989 MiB available memory on the node where the printing process lives
------------------
Is there any solutions, like parallelization by k points or G-vectors,
npools,ndiag
#SBATCH --nodes=1
#SBATCH -n 56
export MKL_NUM_THREADS=1
export OMP_NUM_THREADS=1
128 gb RAM 48 streams
Bes regards,
--
Vorobyev Stepan
ITMO university , Infochemistry science centre
Program PWSCF v.7.3.1 starts on 16Apr2024 at 12:34:21
Git branch: HEAD
Last git commit: 7fd60c9bc9fe7a7d1fe6f1049f4afba0eab9aeef
Last git commit date: Thu Feb 29 10:18:05 2024 +0000
Last git commit subject: Merge branch 'master_qe_7.3.1' into 'master'
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 28 processors
MPI processes distributed on 1 nodes
119837 MiB available memory on the printing compute node when the
environment starts
Reading input from 001.in
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) = 4
Presently no symmetry can be used with electric field
Presently stress not available with electric field and gates
Message from routine set_vdw_corr:
WARNING: unknown vdw correction (vdw_corr): dft-D3. No vdw correction used.
file O.pbesol-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized
Found identity + ( 0.0000 0.2500 0.0000) symmetry
This is a supercell, fractional translations are disabled
R & G space division: proc/nbgrp/npool/nimage = 28
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: 5* 5 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 1153 461 119 289291 73173 9619
Max 1154 462 120 289298 73182 9626
Sum 32289 12917 3341 8100217 2048947 269413
Using Slab Decomposition
bravais-lattice index = 0
lattice parameter (alat) = 28.4848 a.u.
unit-cell volume = 42898.8068 (a.u.)^3
number of atoms/cell = 192
number of atomic types = 2
number of electrons = 1536.00
number of Kohn-Sham states= 922
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 500.0000 Ry
scf convergence threshold = 1.0E-06
mixing beta = 0.4000
number of iterations used = 8 plain mixing
energy convergence thresh.= 6.0E-05
force convergence thresh. = 1.0E-04
Exchange-correlation= SLA PW PSX PSC
( 1 4 10 8 0 0 0)
nstep = 50
celldm(1)= 28.484757 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 1.856127 )
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 0.538756 )
PseudoPot. # 1 for O read from file:
./pseudo/O.pbesol-n-kjpaw_psl.0.1.UPF
MD5 check sum: 81d73d1479e654e5638b0319f0d6c2c7
Pseudo is Projector augmented-wave + core cor, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.6.0 svn rev. 13079
Shape of augmentation charge: BESSEL
Using radial grid of 1095 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for Ti read from file:
./pseudo/ti_pbesol_v1.4.uspp.F.UPF
MD5 check sum: 193cf2c0c3c6a4da613d69453fa7e3e9
Pseudo is Ultrasoft + core correction, Zval = 12.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 851 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 6 coefficients, rinner = 1.000 1.000 1.000
1.000 1.000
atomic species valence mass pseudopotential
O 6.00 15.99940 O ( 1.00)
Ti 12.00 47.86700 Ti( 1.00)
No symmetry 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 )
Cartesian axes
site n. atom positions (alat units)
1 O tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 O tau( 2) = ( 0.0000000 0.2500000 0.0000000 )
3 O tau( 3) = ( 0.0000000 0.5000000 0.0000000 )
4 O tau( 4) = ( 0.0000000 0.7500000 0.0000000 )
5 O tau( 5) = ( 0.2500000 0.0000000 0.0000000 )
6 O tau( 6) = ( 0.2500000 0.2500000 0.0000000 )
7 O tau( 7) = ( 0.2500000 0.5000000 0.0000000 )
8 O tau( 8) = ( 0.2500000 0.7500000 0.0000000 )
9 O tau( 9) = ( 0.5000000 0.0000000 0.0000000 )
10 O tau( 10) = ( 0.5000000 0.2500000 0.0000000 )
11 O tau( 11) = ( 0.5000000 0.5000000 0.0000000 )
12 O tau( 12) = ( 0.5000000 0.7500000 0.0000000 )
13 O tau( 13) = ( 0.7500000 0.0000000 0.0000000 )
14 O tau( 14) = ( 0.7500000 0.2500000 0.0000000 )
15 O tau( 15) = ( 0.7500000 0.5000000 0.0000000 )
16 O tau( 16) = ( 0.7500000 0.7500000 0.0000000 )
17 Ti tau( 17) = ( 0.8750000 0.0000000 0.0269398 )
18 Ti tau( 18) = ( 0.8750000 0.2500000 0.0269398 )
19 Ti tau( 19) = ( 0.8750000 0.5000000 0.0269398 )
20 Ti tau( 20) = ( 0.8750000 0.7500000 0.0269398 )
21 Ti tau( 21) = ( 0.1250000 0.0000000 0.0269398 )
22 Ti tau( 22) = ( 0.1250000 0.2500000 0.0269398 )
23 Ti tau( 23) = ( 0.1250000 0.5000000 0.0269398 )
24 Ti tau( 24) = ( 0.1250000 0.7500000 0.0269398 )
25 Ti tau( 25) = ( 0.3750000 0.0000000 0.0269398 )
26 Ti tau( 26) = ( 0.3750000 0.2500000 0.0269398 )
27 Ti tau( 27) = ( 0.3750000 0.5000000 0.0269398 )
28 Ti tau( 28) = ( 0.3750000 0.7500000 0.0269398 )
29 Ti tau( 29) = ( 0.6250000 0.0000000 0.0269398 )
30 Ti tau( 30) = ( 0.6250000 0.2500000 0.0269398 )
31 Ti tau( 31) = ( 0.6250000 0.5000000 0.0269398 )
32 Ti tau( 32) = ( 0.6250000 0.7500000 0.0269398 )
33 O tau( 33) = ( 0.1250000 0.1250000 0.0538797 )
34 O tau( 34) = ( 0.1250000 0.3750000 0.0538797 )
35 O tau( 35) = ( 0.1250000 0.6250000 0.0538797 )
36 O tau( 36) = ( 0.1250000 0.8750000 0.0538797 )
37 O tau( 37) = ( 0.3750000 0.1250000 0.0538797 )
38 O tau( 38) = ( 0.3750000 0.3750000 0.0538797 )
39 O tau( 39) = ( 0.3750000 0.6250000 0.0538797 )
40 O tau( 40) = ( 0.3750000 0.8750000 0.0538797 )
41 O tau( 41) = ( 0.6250000 0.1250000 0.0538797 )
42 O tau( 42) = ( 0.6250000 0.3750000 0.0538797 )
43 O tau( 43) = ( 0.6250000 0.6250000 0.0538797 )
44 O tau( 44) = ( 0.6250000 0.8750000 0.0538797 )
45 O tau( 45) = ( 0.8750000 0.1250000 0.0538797 )
46 O tau( 46) = ( 0.8750000 0.3750000 0.0538797 )
47 O tau( 47) = ( 0.8750000 0.6250000 0.0538797 )
48 O tau( 48) = ( 0.8750000 0.8750000 0.0538797 )
49 O tau( 49) = ( 0.8750000 0.0000000 0.1584706 )
50 O tau( 50) = ( 0.8750000 0.2500000 0.1584706 )
51 O tau( 51) = ( 0.8750000 0.5000000 0.1584706 )
52 O tau( 52) = ( 0.8750000 0.7500000 0.1584706 )
53 O tau( 53) = ( 0.1250000 0.0000000 0.1584706 )
54 O tau( 54) = ( 0.1250000 0.2500000 0.1584706 )
55 O tau( 55) = ( 0.1250000 0.5000000 0.1584706 )
56 O tau( 56) = ( 0.1250000 0.7500000 0.1584706 )
57 O tau( 57) = ( 0.3750000 0.0000000 0.1584706 )
58 O tau( 58) = ( 0.3750000 0.2500000 0.1584706 )
59 O tau( 59) = ( 0.3750000 0.5000000 0.1584706 )
60 O tau( 60) = ( 0.3750000 0.7500000 0.1584706 )
61 O tau( 61) = ( 0.6250000 0.0000000 0.1584706 )
62 O tau( 62) = ( 0.6250000 0.2500000 0.1584706 )
63 O tau( 63) = ( 0.6250000 0.5000000 0.1584706 )
64 O tau( 64) = ( 0.6250000 0.7500000 0.1584706 )
65 Ti tau( 65) = ( 0.1250000 0.1250000 0.1854104 )
66 Ti tau( 66) = ( 0.1250000 0.3750000 0.1854104 )
67 Ti tau( 67) = ( 0.1250000 0.6250000 0.1854104 )
68 Ti tau( 68) = ( 0.1250000 0.8750000 0.1854104 )
69 Ti tau( 69) = ( 0.3750000 0.1250000 0.1854104 )
70 Ti tau( 70) = ( 0.3750000 0.3750000 0.1854104 )
71 Ti tau( 71) = ( 0.3750000 0.6250000 0.1854104 )
72 Ti tau( 72) = ( 0.3750000 0.8750000 0.1854104 )
73 Ti tau( 73) = ( 0.6250000 0.1250000 0.1854104 )
74 Ti tau( 74) = ( 0.6250000 0.3750000 0.1854104 )
75 Ti tau( 75) = ( 0.6250000 0.6250000 0.1854104 )
76 Ti tau( 76) = ( 0.6250000 0.8750000 0.1854104 )
77 Ti tau( 77) = ( 0.8750000 0.1250000 0.1854104 )
78 Ti tau( 78) = ( 0.8750000 0.3750000 0.1854104 )
79 Ti tau( 79) = ( 0.8750000 0.6250000 0.1854104 )
80 Ti tau( 80) = ( 0.8750000 0.8750000 0.1854104 )
81 O tau( 81) = ( 0.0000000 0.1250000 0.2123521 )
82 O tau( 82) = ( 0.0000000 0.3750000 0.2123521 )
83 O tau( 83) = ( 0.0000000 0.6250000 0.2123521 )
84 O tau( 84) = ( 0.0000000 0.8750000 0.2123521 )
85 O tau( 85) = ( 0.2500000 0.1250000 0.2123521 )
86 O tau( 86) = ( 0.2500000 0.3750000 0.2123521 )
87 O tau( 87) = ( 0.2500000 0.6250000 0.2123521 )
88 O tau( 88) = ( 0.2500000 0.8750000 0.2123521 )
89 O tau( 89) = ( 0.5000000 0.1250000 0.2123521 )
90 O tau( 90) = ( 0.5000000 0.3750000 0.2123521 )
91 O tau( 91) = ( 0.5000000 0.6250000 0.2123521 )
92 O tau( 92) = ( 0.5000000 0.8750000 0.2123521 )
93 O tau( 93) = ( 0.7500000 0.1250000 0.2123521 )
94 O tau( 94) = ( 0.7500000 0.3750000 0.2123521 )
95 O tau( 95) = ( 0.7500000 0.6250000 0.2123521 )
96 O tau( 96) = ( 0.7500000 0.8750000 0.2123521 )
97 O tau( 97) = ( 0.1250000 0.1250000 0.3169430 )
98 O tau( 98) = ( 0.1250000 0.3750000 0.3169430 )
99 O tau( 99) = ( 0.1250000 0.6250000 0.3169430 )
100 O tau( 100) = ( 0.1250000 0.8750000 0.3169430 )
101 O tau( 101) = ( 0.3750000 0.1250000 0.3169430 )
102 O tau( 102) = ( 0.3750000 0.3750000 0.3169430 )
103 O tau( 103) = ( 0.3750000 0.6250000 0.3169430 )
104 O tau( 104) = ( 0.3750000 0.8750000 0.3169430 )
105 O tau( 105) = ( 0.6250000 0.1250000 0.3169430 )
106 O tau( 106) = ( 0.6250000 0.3750000 0.3169430 )
107 O tau( 107) = ( 0.6250000 0.6250000 0.3169430 )
108 O tau( 108) = ( 0.6250000 0.8750000 0.3169430 )
109 O tau( 109) = ( 0.8750000 0.1250000 0.3169430 )
110 O tau( 110) = ( 0.8750000 0.3750000 0.3169430 )
111 O tau( 111) = ( 0.8750000 0.6250000 0.3169430 )
112 O tau( 112) = ( 0.8750000 0.8750000 0.3169430 )
113 Ti tau( 113) = ( 0.0000000 0.1250000 0.3438828 )
114 Ti tau( 114) = ( 0.0000000 0.3750000 0.3438828 )
115 Ti tau( 115) = ( 0.0000000 0.6250000 0.3438828 )
116 Ti tau( 116) = ( 0.0000000 0.8750000 0.3438828 )
117 Ti tau( 117) = ( 0.2500000 0.1250000 0.3438828 )
118 Ti tau( 118) = ( 0.2500000 0.3750000 0.3438828 )
119 Ti tau( 119) = ( 0.2500000 0.6250000 0.3438828 )
120 Ti tau( 120) = ( 0.2500000 0.8750000 0.3438828 )
121 Ti tau( 121) = ( 0.5000000 0.1250000 0.3438828 )
122 Ti tau( 122) = ( 0.5000000 0.3750000 0.3438828 )
123 Ti tau( 123) = ( 0.5000000 0.6250000 0.3438828 )
124 Ti tau( 124) = ( 0.5000000 0.8750000 0.3438828 )
125 Ti tau( 125) = ( 0.7500000 0.1250000 0.3438828 )
126 Ti tau( 126) = ( 0.7500000 0.3750000 0.3438828 )
127 Ti tau( 127) = ( 0.7500000 0.6250000 0.3438828 )
128 Ti tau( 128) = ( 0.7500000 0.8750000 0.3438828 )
129 O tau( 129) = ( 0.0000000 0.0000000 0.3708226 )
130 O tau( 130) = ( 0.0000000 0.2500000 0.3708226 )
131 O tau( 131) = ( 0.0000000 0.5000000 0.3708226 )
132 O tau( 132) = ( 0.0000000 0.7500000 0.3708226 )
133 O tau( 133) = ( 0.2500000 0.0000000 0.3708226 )
134 O tau( 134) = ( 0.2500000 0.2500000 0.3708226 )
135 O tau( 135) = ( 0.2500000 0.5000000 0.3708226 )
136 O tau( 136) = ( 0.2500000 0.7500000 0.3708226 )
137 O tau( 137) = ( 0.5000000 0.0000000 0.3708226 )
138 O tau( 138) = ( 0.5000000 0.2500000 0.3708226 )
139 O tau( 139) = ( 0.5000000 0.5000000 0.3708226 )
140 O tau( 140) = ( 0.5000000 0.7500000 0.3708226 )
141 O tau( 141) = ( 0.7500000 0.0000000 0.3708226 )
142 O tau( 142) = ( 0.7500000 0.2500000 0.3708226 )
143 O tau( 143) = ( 0.7500000 0.5000000 0.3708226 )
144 O tau( 144) = ( 0.7500000 0.7500000 0.3708226 )
145 O tau( 145) = ( 0.0000000 0.1250000 0.4754135 )
146 O tau( 146) = ( 0.0000000 0.3750000 0.4754135 )
147 O tau( 147) = ( 0.0000000 0.6250000 0.4754135 )
148 O tau( 148) = ( 0.0000000 0.8750000 0.4754135 )
149 O tau( 149) = ( 0.2500000 0.1250000 0.4754135 )
150 O tau( 150) = ( 0.2500000 0.3750000 0.4754135 )
151 O tau( 151) = ( 0.2500000 0.6250000 0.4754135 )
152 O tau( 152) = ( 0.2500000 0.8750000 0.4754135 )
153 O tau( 153) = ( 0.5000000 0.1250000 0.4754135 )
154 O tau( 154) = ( 0.5000000 0.3750000 0.4754135 )
155 O tau( 155) = ( 0.5000000 0.6250000 0.4754135 )
156 O tau( 156) = ( 0.5000000 0.8750000 0.4754135 )
157 O tau( 157) = ( 0.7500000 0.1250000 0.4754135 )
158 O tau( 158) = ( 0.7500000 0.3750000 0.4754135 )
159 O tau( 159) = ( 0.7500000 0.6250000 0.4754135 )
160 O tau( 160) = ( 0.7500000 0.8750000 0.4754135 )
161 Ti tau( 161) = ( 0.0000000 0.0000000 0.5023533 )
162 Ti tau( 162) = ( 0.0000000 0.2500000 0.5023533 )
163 Ti tau( 163) = ( 0.0000000 0.5000000 0.5023533 )
164 Ti tau( 164) = ( 0.0000000 0.7500000 0.5023533 )
165 Ti tau( 165) = ( 0.2500000 0.0000000 0.5023533 )
166 Ti tau( 166) = ( 0.2500000 0.2500000 0.5023533 )
167 Ti tau( 167) = ( 0.2500000 0.5000000 0.5023533 )
168 Ti tau( 168) = ( 0.2500000 0.7500000 0.5023533 )
169 Ti tau( 169) = ( 0.5000000 0.0000000 0.5023533 )
170 Ti tau( 170) = ( 0.5000000 0.2500000 0.5023533 )
171 Ti tau( 171) = ( 0.5000000 0.5000000 0.5023533 )
172 Ti tau( 172) = ( 0.5000000 0.7500000 0.5023533 )
173 Ti tau( 173) = ( 0.7500000 0.0000000 0.5023533 )
174 Ti tau( 174) = ( 0.7500000 0.2500000 0.5023533 )
175 Ti tau( 175) = ( 0.7500000 0.5000000 0.5023533 )
176 Ti tau( 176) = ( 0.7500000 0.7500000 0.5023533 )
177 O tau( 177) = ( 0.8750000 0.0000000 0.5292932 )
178 O tau( 178) = ( 0.8750000 0.2500000 0.5292932 )
179 O tau( 179) = ( 0.8750000 0.5000000 0.5292932 )
180 O tau( 180) = ( 0.8750000 0.7500000 0.5292932 )
181 O tau( 181) = ( 0.1250000 0.0000000 0.5292932 )
182 O tau( 182) = ( 0.1250000 0.2500000 0.5292932 )
183 O tau( 183) = ( 0.1250000 0.5000000 0.5292932 )
184 O tau( 184) = ( 0.1250000 0.7500000 0.5292932 )
185 O tau( 185) = ( 0.3750000 0.0000000 0.5292932 )
186 O tau( 186) = ( 0.3750000 0.2500000 0.5292932 )
187 O tau( 187) = ( 0.3750000 0.5000000 0.5292932 )
188 O tau( 188) = ( 0.3750000 0.7500000 0.5292932 )
189 O tau( 189) = ( 0.6250000 0.0000000 0.5292932 )
190 O tau( 190) = ( 0.6250000 0.2500000 0.5292932 )
191 O tau( 191) = ( 0.6250000 0.5000000 0.5292932 )
192 O tau( 192) = ( 0.6250000 0.7500000 0.5292932 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 O tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 O tau( 2) = ( 0.0000000 0.2500000 0.0000000 )
3 O tau( 3) = ( 0.0000000 0.5000000 0.0000000 )
4 O tau( 4) = ( 0.0000000 0.7500000 0.0000000 )
5 O tau( 5) = ( 0.2500000 0.0000000 0.0000000 )
6 O tau( 6) = ( 0.2500000 0.2500000 0.0000000 )
7 O tau( 7) = ( 0.2500000 0.5000000 0.0000000 )
8 O tau( 8) = ( 0.2500000 0.7500000 0.0000000 )
9 O tau( 9) = ( 0.5000000 0.0000000 0.0000000 )
10 O tau( 10) = ( 0.5000000 0.2500000 0.0000000 )
11 O tau( 11) = ( 0.5000000 0.5000000 0.0000000 )
12 O tau( 12) = ( 0.5000000 0.7500000 0.0000000 )
13 O tau( 13) = ( 0.7500000 0.0000000 0.0000000 )
14 O tau( 14) = ( 0.7500000 0.2500000 0.0000000 )
15 O tau( 15) = ( 0.7500000 0.5000000 0.0000000 )
16 O tau( 16) = ( 0.7500000 0.7500000 0.0000000 )
17 Ti tau( 17) = ( 0.8750000 0.0000000 0.0145140 )
18 Ti tau( 18) = ( 0.8750000 0.2500000 0.0145140 )
19 Ti tau( 19) = ( 0.8750000 0.5000000 0.0145140 )
20 Ti tau( 20) = ( 0.8750000 0.7500000 0.0145140 )
21 Ti tau( 21) = ( 0.1250000 0.0000000 0.0145140 )
22 Ti tau( 22) = ( 0.1250000 0.2500000 0.0145140 )
23 Ti tau( 23) = ( 0.1250000 0.5000000 0.0145140 )
24 Ti tau( 24) = ( 0.1250000 0.7500000 0.0145140 )
25 Ti tau( 25) = ( 0.3750000 0.0000000 0.0145140 )
26 Ti tau( 26) = ( 0.3750000 0.2500000 0.0145140 )
27 Ti tau( 27) = ( 0.3750000 0.5000000 0.0145140 )
28 Ti tau( 28) = ( 0.3750000 0.7500000 0.0145140 )
29 Ti tau( 29) = ( 0.6250000 0.0000000 0.0145140 )
30 Ti tau( 30) = ( 0.6250000 0.2500000 0.0145140 )
31 Ti tau( 31) = ( 0.6250000 0.5000000 0.0145140 )
32 Ti tau( 32) = ( 0.6250000 0.7500000 0.0145140 )
33 O tau( 33) = ( 0.1250000 0.1250000 0.0290280 )
34 O tau( 34) = ( 0.1250000 0.3750000 0.0290280 )
35 O tau( 35) = ( 0.1250000 0.6250000 0.0290280 )
36 O tau( 36) = ( 0.1250000 0.8750000 0.0290280 )
37 O tau( 37) = ( 0.3750000 0.1250000 0.0290280 )
38 O tau( 38) = ( 0.3750000 0.3750000 0.0290280 )
39 O tau( 39) = ( 0.3750000 0.6250000 0.0290280 )
40 O tau( 40) = ( 0.3750000 0.8750000 0.0290280 )
41 O tau( 41) = ( 0.6250000 0.1250000 0.0290280 )
42 O tau( 42) = ( 0.6250000 0.3750000 0.0290280 )
43 O tau( 43) = ( 0.6250000 0.6250000 0.0290280 )
44 O tau( 44) = ( 0.6250000 0.8750000 0.0290280 )
45 O tau( 45) = ( 0.8750000 0.1250000 0.0290280 )
46 O tau( 46) = ( 0.8750000 0.3750000 0.0290280 )
47 O tau( 47) = ( 0.8750000 0.6250000 0.0290280 )
48 O tau( 48) = ( 0.8750000 0.8750000 0.0290280 )
49 O tau( 49) = ( 0.8750000 0.0000000 0.0853770 )
50 O tau( 50) = ( 0.8750000 0.2500000 0.0853770 )
51 O tau( 51) = ( 0.8750000 0.5000000 0.0853770 )
52 O tau( 52) = ( 0.8750000 0.7500000 0.0853770 )
53 O tau( 53) = ( 0.1250000 0.0000000 0.0853770 )
54 O tau( 54) = ( 0.1250000 0.2500000 0.0853770 )
55 O tau( 55) = ( 0.1250000 0.5000000 0.0853770 )
56 O tau( 56) = ( 0.1250000 0.7500000 0.0853770 )
57 O tau( 57) = ( 0.3750000 0.0000000 0.0853770 )
58 O tau( 58) = ( 0.3750000 0.2500000 0.0853770 )
59 O tau( 59) = ( 0.3750000 0.5000000 0.0853770 )
60 O tau( 60) = ( 0.3750000 0.7500000 0.0853770 )
61 O tau( 61) = ( 0.6250000 0.0000000 0.0853770 )
62 O tau( 62) = ( 0.6250000 0.2500000 0.0853770 )
63 O tau( 63) = ( 0.6250000 0.5000000 0.0853770 )
64 O tau( 64) = ( 0.6250000 0.7500000 0.0853770 )
65 Ti tau( 65) = ( 0.1250000 0.1250000 0.0998910 )
66 Ti tau( 66) = ( 0.1250000 0.3750000 0.0998910 )
67 Ti tau( 67) = ( 0.1250000 0.6250000 0.0998910 )
68 Ti tau( 68) = ( 0.1250000 0.8750000 0.0998910 )
69 Ti tau( 69) = ( 0.3750000 0.1250000 0.0998910 )
70 Ti tau( 70) = ( 0.3750000 0.3750000 0.0998910 )
71 Ti tau( 71) = ( 0.3750000 0.6250000 0.0998910 )
72 Ti tau( 72) = ( 0.3750000 0.8750000 0.0998910 )
73 Ti tau( 73) = ( 0.6250000 0.1250000 0.0998910 )
74 Ti tau( 74) = ( 0.6250000 0.3750000 0.0998910 )
75 Ti tau( 75) = ( 0.6250000 0.6250000 0.0998910 )
76 Ti tau( 76) = ( 0.6250000 0.8750000 0.0998910 )
77 Ti tau( 77) = ( 0.8750000 0.1250000 0.0998910 )
78 Ti tau( 78) = ( 0.8750000 0.3750000 0.0998910 )
79 Ti tau( 79) = ( 0.8750000 0.6250000 0.0998910 )
80 Ti tau( 80) = ( 0.8750000 0.8750000 0.0998910 )
81 O tau( 81) = ( 0.0000000 0.1250000 0.1144060 )
82 O tau( 82) = ( 0.0000000 0.3750000 0.1144060 )
83 O tau( 83) = ( 0.0000000 0.6250000 0.1144060 )
84 O tau( 84) = ( 0.0000000 0.8750000 0.1144060 )
85 O tau( 85) = ( 0.2500000 0.1250000 0.1144060 )
86 O tau( 86) = ( 0.2500000 0.3750000 0.1144060 )
87 O tau( 87) = ( 0.2500000 0.6250000 0.1144060 )
88 O tau( 88) = ( 0.2500000 0.8750000 0.1144060 )
89 O tau( 89) = ( 0.5000000 0.1250000 0.1144060 )
90 O tau( 90) = ( 0.5000000 0.3750000 0.1144060 )
91 O tau( 91) = ( 0.5000000 0.6250000 0.1144060 )
92 O tau( 92) = ( 0.5000000 0.8750000 0.1144060 )
93 O tau( 93) = ( 0.7500000 0.1250000 0.1144060 )
94 O tau( 94) = ( 0.7500000 0.3750000 0.1144060 )
95 O tau( 95) = ( 0.7500000 0.6250000 0.1144060 )
96 O tau( 96) = ( 0.7500000 0.8750000 0.1144060 )
97 O tau( 97) = ( 0.1250000 0.1250000 0.1707550 )
98 O tau( 98) = ( 0.1250000 0.3750000 0.1707550 )
99 O tau( 99) = ( 0.1250000 0.6250000 0.1707550 )
100 O tau( 100) = ( 0.1250000 0.8750000 0.1707550 )
101 O tau( 101) = ( 0.3750000 0.1250000 0.1707550 )
102 O tau( 102) = ( 0.3750000 0.3750000 0.1707550 )
103 O tau( 103) = ( 0.3750000 0.6250000 0.1707550 )
104 O tau( 104) = ( 0.3750000 0.8750000 0.1707550 )
105 O tau( 105) = ( 0.6250000 0.1250000 0.1707550 )
106 O tau( 106) = ( 0.6250000 0.3750000 0.1707550 )
107 O tau( 107) = ( 0.6250000 0.6250000 0.1707550 )
108 O tau( 108) = ( 0.6250000 0.8750000 0.1707550 )
109 O tau( 109) = ( 0.8750000 0.1250000 0.1707550 )
110 O tau( 110) = ( 0.8750000 0.3750000 0.1707550 )
111 O tau( 111) = ( 0.8750000 0.6250000 0.1707550 )
112 O tau( 112) = ( 0.8750000 0.8750000 0.1707550 )
113 Ti tau( 113) = ( 0.0000000 0.1250000 0.1852690 )
114 Ti tau( 114) = ( 0.0000000 0.3750000 0.1852690 )
115 Ti tau( 115) = ( 0.0000000 0.6250000 0.1852690 )
116 Ti tau( 116) = ( 0.0000000 0.8750000 0.1852690 )
117 Ti tau( 117) = ( 0.2500000 0.1250000 0.1852690 )
118 Ti tau( 118) = ( 0.2500000 0.3750000 0.1852690 )
119 Ti tau( 119) = ( 0.2500000 0.6250000 0.1852690 )
120 Ti tau( 120) = ( 0.2500000 0.8750000 0.1852690 )
121 Ti tau( 121) = ( 0.5000000 0.1250000 0.1852690 )
122 Ti tau( 122) = ( 0.5000000 0.3750000 0.1852690 )
123 Ti tau( 123) = ( 0.5000000 0.6250000 0.1852690 )
124 Ti tau( 124) = ( 0.5000000 0.8750000 0.1852690 )
125 Ti tau( 125) = ( 0.7500000 0.1250000 0.1852690 )
126 Ti tau( 126) = ( 0.7500000 0.3750000 0.1852690 )
127 Ti tau( 127) = ( 0.7500000 0.6250000 0.1852690 )
128 Ti tau( 128) = ( 0.7500000 0.8750000 0.1852690 )
129 O tau( 129) = ( 0.0000000 0.0000000 0.1997830 )
130 O tau( 130) = ( 0.0000000 0.2500000 0.1997830 )
131 O tau( 131) = ( 0.0000000 0.5000000 0.1997830 )
132 O tau( 132) = ( 0.0000000 0.7500000 0.1997830 )
133 O tau( 133) = ( 0.2500000 0.0000000 0.1997830 )
134 O tau( 134) = ( 0.2500000 0.2500000 0.1997830 )
135 O tau( 135) = ( 0.2500000 0.5000000 0.1997830 )
136 O tau( 136) = ( 0.2500000 0.7500000 0.1997830 )
137 O tau( 137) = ( 0.5000000 0.0000000 0.1997830 )
138 O tau( 138) = ( 0.5000000 0.2500000 0.1997830 )
139 O tau( 139) = ( 0.5000000 0.5000000 0.1997830 )
140 O tau( 140) = ( 0.5000000 0.7500000 0.1997830 )
141 O tau( 141) = ( 0.7500000 0.0000000 0.1997830 )
142 O tau( 142) = ( 0.7500000 0.2500000 0.1997830 )
143 O tau( 143) = ( 0.7500000 0.5000000 0.1997830 )
144 O tau( 144) = ( 0.7500000 0.7500000 0.1997830 )
145 O tau( 145) = ( 0.0000000 0.1250000 0.2561320 )
146 O tau( 146) = ( 0.0000000 0.3750000 0.2561320 )
147 O tau( 147) = ( 0.0000000 0.6250000 0.2561320 )
148 O tau( 148) = ( 0.0000000 0.8750000 0.2561320 )
149 O tau( 149) = ( 0.2500000 0.1250000 0.2561320 )
150 O tau( 150) = ( 0.2500000 0.3750000 0.2561320 )
151 O tau( 151) = ( 0.2500000 0.6250000 0.2561320 )
152 O tau( 152) = ( 0.2500000 0.8750000 0.2561320 )
153 O tau( 153) = ( 0.5000000 0.1250000 0.2561320 )
154 O tau( 154) = ( 0.5000000 0.3750000 0.2561320 )
155 O tau( 155) = ( 0.5000000 0.6250000 0.2561320 )
156 O tau( 156) = ( 0.5000000 0.8750000 0.2561320 )
157 O tau( 157) = ( 0.7500000 0.1250000 0.2561320 )
158 O tau( 158) = ( 0.7500000 0.3750000 0.2561320 )
159 O tau( 159) = ( 0.7500000 0.6250000 0.2561320 )
160 O tau( 160) = ( 0.7500000 0.8750000 0.2561320 )
161 Ti tau( 161) = ( 0.0000000 0.0000000 0.2706460 )
162 Ti tau( 162) = ( 0.0000000 0.2500000 0.2706460 )
163 Ti tau( 163) = ( 0.0000000 0.5000000 0.2706460 )
164 Ti tau( 164) = ( 0.0000000 0.7500000 0.2706460 )
165 Ti tau( 165) = ( 0.2500000 0.0000000 0.2706460 )
166 Ti tau( 166) = ( 0.2500000 0.2500000 0.2706460 )
167 Ti tau( 167) = ( 0.2500000 0.5000000 0.2706460 )
168 Ti tau( 168) = ( 0.2500000 0.7500000 0.2706460 )
169 Ti tau( 169) = ( 0.5000000 0.0000000 0.2706460 )
170 Ti tau( 170) = ( 0.5000000 0.2500000 0.2706460 )
171 Ti tau( 171) = ( 0.5000000 0.5000000 0.2706460 )
172 Ti tau( 172) = ( 0.5000000 0.7500000 0.2706460 )
173 Ti tau( 173) = ( 0.7500000 0.0000000 0.2706460 )
174 Ti tau( 174) = ( 0.7500000 0.2500000 0.2706460 )
175 Ti tau( 175) = ( 0.7500000 0.5000000 0.2706460 )
176 Ti tau( 176) = ( 0.7500000 0.7500000 0.2706460 )
177 O tau( 177) = ( 0.8750000 0.0000000 0.2851600 )
178 O tau( 178) = ( 0.8750000 0.2500000 0.2851600 )
179 O tau( 179) = ( 0.8750000 0.5000000 0.2851600 )
180 O tau( 180) = ( 0.8750000 0.7500000 0.2851600 )
181 O tau( 181) = ( 0.1250000 0.0000000 0.2851600 )
182 O tau( 182) = ( 0.1250000 0.2500000 0.2851600 )
183 O tau( 183) = ( 0.1250000 0.5000000 0.2851600 )
184 O tau( 184) = ( 0.1250000 0.7500000 0.2851600 )
185 O tau( 185) = ( 0.3750000 0.0000000 0.2851600 )
186 O tau( 186) = ( 0.3750000 0.2500000 0.2851600 )
187 O tau( 187) = ( 0.3750000 0.5000000 0.2851600 )
188 O tau( 188) = ( 0.3750000 0.7500000 0.2851600 )
189 O tau( 189) = ( 0.6250000 0.0000000 0.2851600 )
190 O tau( 190) = ( 0.6250000 0.2500000 0.2851600 )
191 O tau( 191) = ( 0.6250000 0.5000000 0.2851600 )
192 O tau( 192) = ( 0.6250000 0.7500000 0.2851600 )
number of k points= 10 Gaussian smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1111111
k( 2) = ( 0.0000000 0.0000000 -0.2693781), wk = 0.1111111
k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.2222222
k( 4) = ( 0.0000000 0.3333333 -0.2693781), wk = 0.2222222
k( 5) = ( 0.3333333 0.0000000 0.0000000), wk = 0.2222222
k( 6) = ( 0.3333333 0.0000000 -0.2693781), wk = 0.2222222
k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.2222222
k( 8) = ( 0.3333333 0.3333333 -0.2693781), wk = 0.2222222
k( 9) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.2222222
k( 10) = ( 0.3333333 -0.3333333 -0.2693781), wk = 0.2222222
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1111111
k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.1111111
k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.2222222
k( 4) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.2222222
k( 5) = ( 0.3333333 0.0000000 0.0000000), wk = 0.2222222
k( 6) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.2222222
k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.2222222
k( 8) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.2222222
k( 9) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.2222222
k( 10) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.2222222
Dense grid: 8100217 G-vectors FFT dimensions: ( 216, 216, 384)
Smooth grid: 2048947 G-vectors FFT dimensions: ( 135, 135, 240)
Dynamical RAM for wfc: 128.69 MB
Dynamical RAM for wfc (w. buffer): 1415.54 MB
Dynamical RAM for str. fact: 8.83 MB
Dynamical RAM for local pot: 0.00 MB
Dynamical RAM for nlocal pot: 303.71 MB
Dynamical RAM for qrad: 3.59 MB
Dynamical RAM for rho,v,vnew: 28.19 MB
Dynamical RAM for rhoin: 9.40 MB
Dynamical RAM for rho*nmix: 70.63 MB
Dynamical RAM for G-vectors: 17.11 MB
Dynamical RAM for h,s,v(r/c): 6.20 MB
Dynamical RAM for <psi|beta>: 30.61 MB
Dynamical RAM for psi: 257.37 MB
Dynamical RAM for hpsi: 257.37 MB
Dynamical RAM for spsi: 257.37 MB
Dynamical RAM for wfcinit/wfcrot: 351.96 MB
Dynamical RAM for addusdens: 1386.08 MB
Dynamical RAM for addusforce: 2510.01 MB
Estimated static dynamical RAM per process > 1.78 GB
Estimated max dynamical RAM per process > 4.30 GB
Estimated total dynamical RAM > 120.45 GB
Check: negative core charge= -0.000003
Initial potential from superposition of free atoms
starting charge 1471.9971, renormalised to 1536.0000
negative rho (up, down): 6.899E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Elec. dipole -5.3594 Ry au, -13.6223 Debye
Ion. dipole -5.3594 Ry au, -13.6223 Debye
Dipole -0.0752 Ry au, -0.1911 Debye
Dipole field -0.0000 Ry au,
Potential amp. 0.0022 Ry
Total length 50.9816 bohr
Starting wfcs are 1152 randomized atomic wfcs
Checking if some PAW data can be deallocated...
PAW data deallocated on 6 nodes for type: 1
total cpu time spent up to now is 1722.1 secs
per-process dynamical memory: 1942.4 Mb
Self-consistent Calculation
iteration # 1 ecut= 50.00 Ry beta= 0.40
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
2188 MiB given to the printing process from OS
1896 MiB allocation reported by mallinfo(arena+hblkhd)
66140 MiB available memory on the node where the printing process lives
------------------
ethr = 1.00E-02, avg # of iterations = 2.0
negative rho (up, down): 9.290E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Elec. dipole -5.3594 Ry au, -13.6223 Debye
Ion. dipole -5.3594 Ry au, -13.6223 Debye
Dipole -0.0928 Ry au, -0.2358 Debye
Dipole field -0.0000 Ry au,
Potential amp. 0.0028 Ry
Total length 50.9816 bohr
total cpu time spent up to now is 6197.0 secs
total energy = -12902.42222959 Ry
estimated scf accuracy < 40.89002573 Ry
iteration # 2 ecut= 50.00 Ry beta= 0.40
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3039 MiB given to the printing process from OS
1923 MiB allocation reported by mallinfo(arena+hblkhd)
63989 MiB available memory on the node where the printing process lives
------------------
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