Program PWSCF v.6.4.1 starts on 13Oct2019 at 0:16:32
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 4 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
DEPRECATED: no units specified in CELL_PARAMETERS card
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
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Message from routine setup:
DEPRECATED: symmetry with ibrav=0, use correct ibrav instead
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 319 319 93 8994 8994 1439
Max 321 321 94 8995 8995 1442
Sum 1281 1281 373 35979 35979 5763
bravais-lattice index = 0
lattice parameter (alat) = 7.5684 a.u.
unit-cell volume = 454.8200 (a.u.)^3
number of atoms/cell = 5
number of atomic types = 3
number of electrons = 40.00
number of Kohn-Sham states= 20
kinetic-energy cutoff = 70.0000 Ry
charge density cutoff = 280.0000 Ry
convergence threshold = 1.0E-10
mixing beta = 0.5000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
Using LIBXC version = 4 3 4
nstep = 0
celldm(1)= 7.568353 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) = ( 0.998724 0.000000 0.000000 )
a(2) = ( 0.000000 0.998724 0.000000 )
a(3) = ( 0.000000 0.000000 1.051827 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.001277 0.000000 0.000000 )
b(2) = ( 0.000000 1.001277 0.000000 )
b(3) = ( 0.000000 0.000000 0.950727 )
PseudoPot. # 1 for Ba read from file:
../../pseudopentential/PBE/Ba.PBE.UPF
MD5 check sum: 491718c35c105b727ba5d09dca8ddd42
Pseudo is Norm-conserving, Zval = 10.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1179 points, 3 beta functions with:
l(1) = 0
l(2) = 1
l(3) = 2
PseudoPot. # 2 for Ti read from file:
../../pseudopentential/PBE/Ti.PBE.UPF
MD5 check sum: ef00b37c8db212271ec0a59fa5feb64f
Pseudo is Norm-conserving, Zval = 12.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1156 points, 3 beta functions with:
l(1) = 0
l(2) = 1
l(3) = 2
PseudoPot. # 3 for O read from file:
../../pseudopentential/PBE/O.PBE.UPF
MD5 check sum: b0fbb2a58992541958bae67740d3c628
Pseudo is Norm-conserving, Zval = 6.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1130 points, 1 beta functions with:
l(1) = 1
atomic species valence mass pseudopotential
Ba 10.00 137.32700 Ba( 1.00)
Ti 12.00 47.86700 Ti( 1.00)
O 6.00 16.00000 O ( 1.00)
8 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0093134 )
2 Ti tau( 2) = ( 0.4993621 0.4993621 0.5536137 )
3 O tau( 3) = ( 0.4993621 0.4993621 1.0077244 )
4 O tau( 4) = ( 0.4993621 0.0000000 0.5031620 )
5 O tau( 5) = ( 0.0000000 0.4993621 0.5031620 )
number of k points= 40
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
k( 2) = ( 0.0000000 0.0000000 0.1584545), wk = 0.0185185
k( 3) = ( 0.0000000 0.0000000 0.3169090), wk = 0.0185185
k( 4) = ( 0.0000000 0.0000000 -0.4753635), wk = 0.0092593
k( 5) = ( 0.0000000 0.1668796 0.0000000), wk = 0.0370370
k( 6) = ( 0.0000000 0.1668796 0.1584545), wk = 0.0740741
k( 7) = ( 0.0000000 0.1668796 0.3169090), wk = 0.0740741
k( 8) = ( 0.0000000 0.1668796 -0.4753635), wk = 0.0370370
k( 9) = ( 0.0000000 0.3337591 0.0000000), wk = 0.0370370
k( 10) = ( 0.0000000 0.3337591 0.1584545), wk = 0.0740741
k( 11) = ( 0.0000000 0.3337591 0.3169090), wk = 0.0740741
k( 12) = ( 0.0000000 0.3337591 -0.4753635), wk = 0.0370370
k( 13) = ( 0.0000000 -0.5006387 0.0000000), wk = 0.0185185
k( 14) = ( 0.0000000 -0.5006387 0.1584545), wk = 0.0370370
k( 15) = ( 0.0000000 -0.5006387 0.3169090), wk = 0.0370370
k( 16) = ( 0.0000000 -0.5006387 -0.4753635), wk = 0.0185185
k( 17) = ( 0.1668796 0.1668796 0.0000000), wk = 0.0370370
k( 18) = ( 0.1668796 0.1668796 0.1584545), wk = 0.0740741
k( 19) = ( 0.1668796 0.1668796 0.3169090), wk = 0.0740741
k( 20) = ( 0.1668796 0.1668796 -0.4753635), wk = 0.0370370
k( 21) = ( 0.1668796 0.3337591 0.0000000), wk = 0.0740741
k( 22) = ( 0.1668796 0.3337591 0.1584545), wk = 0.1481481
k( 23) = ( 0.1668796 0.3337591 0.3169090), wk = 0.1481481
k( 24) = ( 0.1668796 0.3337591 -0.4753635), wk = 0.0740741
k( 25) = ( 0.1668796 -0.5006387 0.0000000), wk = 0.0370370
k( 26) = ( 0.1668796 -0.5006387 0.1584545), wk = 0.0740741
k( 27) = ( 0.1668796 -0.5006387 0.3169090), wk = 0.0740741
k( 28) = ( 0.1668796 -0.5006387 -0.4753635), wk = 0.0370370
k( 29) = ( 0.3337591 0.3337591 0.0000000), wk = 0.0370370
k( 30) = ( 0.3337591 0.3337591 0.1584545), wk = 0.0740741
k( 31) = ( 0.3337591 0.3337591 0.3169090), wk = 0.0740741
k( 32) = ( 0.3337591 0.3337591 -0.4753635), wk = 0.0370370
k( 33) = ( 0.3337591 -0.5006387 0.0000000), wk = 0.0370370
k( 34) = ( 0.3337591 -0.5006387 0.1584545), wk = 0.0740741
k( 35) = ( 0.3337591 -0.5006387 0.3169090), wk = 0.0740741
k( 36) = ( 0.3337591 -0.5006387 -0.4753635), wk = 0.0370370
k( 37) = ( -0.5006387 -0.5006387 0.0000000), wk = 0.0092593
k( 38) = ( -0.5006387 -0.5006387 0.1584545), wk = 0.0185185
k( 39) = ( -0.5006387 -0.5006387 0.3169090), wk = 0.0185185
k( 40) = ( -0.5006387 -0.5006387 -0.4753635), wk = 0.0092593
Dense grid: 35979 G-vectors FFT dimensions: ( 45, 45, 45)
Estimated max dynamical RAM per process > 26.30 MB
Estimated total dynamical RAM > 105.21 MB
Initial potential from superposition of free atoms
starting charge 35.00000, renormalised to 40.00000
Starting wfcs are 30 randomized atomic wfcs
Writing output data file BTO.save/
Message from routine add_xml_clocks_pw: label not found :
electrons
init_run : 1.76s CPU 1.82s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.93s CPU 1.00s WALL ( 1 calls)
potinit : 0.36s CPU 0.36s WALL ( 1 calls)
hinit0 : 0.39s CPU 0.39s WALL ( 1 calls)
Called by electrons:
v_of_rho : 0.07s CPU 0.07s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.02s CPU 0.02s WALL ( 40 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.73s CPU 0.78s WALL ( 40 calls)
cdiaghg : 0.02s CPU 0.02s WALL ( 40 calls)
Called by h_psi:
h_psi:pot : 0.72s CPU 0.78s WALL ( 40 calls)
h_psi:calbec : 0.02s CPU 0.03s WALL ( 40 calls)
vloc_psi : 0.67s CPU 0.72s WALL ( 40 calls)
add_vuspsi : 0.03s CPU 0.03s WALL ( 40 calls)
General routines
calbec : 0.02s CPU 0.03s WALL ( 40 calls)
fft : 0.00s CPU 0.01s WALL ( 10 calls)
fftw : 0.60s CPU 0.64s WALL ( 2400 calls)
davcio : 0.00s CPU 0.01s WALL ( 40 calls)
Parallel routines
fft_scatt_xy : 0.08s CPU 0.09s WALL ( 2410 calls)
fft_scatt_yz : 0.17s CPU 0.17s WALL ( 2410 calls)
PWSCF : 1.89s CPU 3.09s WALL
This run was terminated on: 0:16:36 13Oct2019
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JOB DONE.
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Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
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