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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10: 3:23
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
Serial version
Reading input from berry-1.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) = 3
Atomic positions and unit cell read from directory:
/home/giannozz/trunk/espresso/test-suite/..//tempdir/pwscf.save/
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 869 437 137 19213 6763 1213
bravais-lattice index = 1
lattice parameter (alat) = 7.3699 a.u.
unit-cell volume = 400.2993 (a.u.)^3
number of atoms/cell = 5
number of atomic types = 3
number of electrons = 44.00
number of Kohn-Sham states= 22
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 200.0000 Ry
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 7.369900 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 Pb read from file:
/home/giannozz/trunk/espresso/test-suite/..//pseudo/Pb.pz-d-van.UPF
MD5 check sum: 4e1e5920686a026ae26139ac417581ff
Pseudo is Ultrasoft, Zval = 14.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 899 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 8 coefficients, rinner = 1.000 1.000 1.000
1.000 1.000
PseudoPot. # 2 for Ti read from file:
/home/giannozz/trunk/espresso/test-suite/..//pseudo/Ti.pz-sp-van_ak.UPF
MD5 check sum: 545d0e6e05332b8871a8093f427cb0ca
Pseudo is Ultrasoft, 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 8 coefficients, rinner = 1.000 1.000 1.000
1.000 1.000
PseudoPot. # 3 for O read from file:
/home/giannozz/trunk/espresso/test-suite/..//pseudo/O.pz-van_ak.UPF
MD5 check sum: d814fcb982dd9af4fc6452aae6bb9318
Pseudo is Ultrasoft, Zval = 6.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 737 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800
atomic species valence mass pseudopotential
Pb 14.00 207.20000 Pb( 1.00)
Ti 12.00 47.86700 Ti( 1.00)
O 6.00 15.99940 O ( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 Pb tau( 1) = ( 0.0000000 0.0000000 0.0100000 )
2 Ti tau( 2) = ( 0.5000000 0.5000000 0.5000000 )
3 O tau( 3) = ( 0.0000000 0.5000000 0.5000000 )
4 O tau( 4) = ( 0.5000000 0.5000000 0.0000000 )
5 O tau( 5) = ( 0.5000000 0.0000000 0.5000000 )
number of k points= 21
cart. coord. in units 2pi/alat
k( 1) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0714286
k( 2) = ( 0.1250000 0.1250000 -0.3333333), wk = 0.0714286
k( 3) = ( 0.1250000 0.1250000 -0.1666667), wk = 0.0714286
k( 4) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0714286
k( 5) = ( 0.1250000 0.1250000 0.1666667), wk = 0.0714286
k( 6) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0714286
k( 7) = ( 0.1250000 0.1250000 0.5000000), wk = 0.0714286
k( 8) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.1428571
k( 9) = ( 0.1250000 0.3750000 -0.3333333), wk = 0.1428571
k( 10) = ( 0.1250000 0.3750000 -0.1666667), wk = 0.1428571
k( 11) = ( 0.1250000 0.3750000 0.0000000), wk = 0.1428571
k( 12) = ( 0.1250000 0.3750000 0.1666667), wk = 0.1428571
k( 13) = ( 0.1250000 0.3750000 0.3333333), wk = 0.1428571
k( 14) = ( 0.1250000 0.3750000 0.5000000), wk = 0.1428571
k( 15) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0714286
k( 16) = ( 0.3750000 0.3750000 -0.3333333), wk = 0.0714286
k( 17) = ( 0.3750000 0.3750000 -0.1666667), wk = 0.0714286
k( 18) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0714286
k( 19) = ( 0.3750000 0.3750000 0.1666667), wk = 0.0714286
k( 20) = ( 0.3750000 0.3750000 0.3333333), wk = 0.0714286
k( 21) = ( 0.3750000 0.3750000 0.5000000), wk = 0.0714286
Dense grid: 19213 G-vectors FFT dimensions: ( 36, 36, 36)
Smooth grid: 6763 G-vectors FFT dimensions: ( 24, 24, 24)
Estimated max dynamical RAM per process > 67.39 MB
The potential is recalculated from file :
/home/giannozz/trunk/espresso/test-suite/..//tempdir/pwscf.save/charge-density.dat
Starting wfc are 31 randomized atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 2.27E-09, avg # of iterations = 11.3
total cpu time spent up to now is 8.2 secs
End of band structure calculation
k = 0.1250 0.1250-0.5000 ( 842 PWs) bands (ev):
-44.7030 -21.3840 -21.3143 -21.3142 -6.0482 -5.3493 -5.3048 -4.5245
-4.4478 -4.4253 -4.3761 -4.2222 3.4839 6.4509 7.2038 7.8124
8.2026 8.4259 9.2312 9.7817 9.9819 10.7887
k = 0.1250 0.1250-0.3333 ( 844 PWs) bands (ev):
-44.7035 -21.3644 -21.3152 -21.3150 -6.1905 -5.4009 -5.3678 -4.5048
-4.4530 -4.4365 -4.3318 -4.2199 3.6761 6.8998 7.1929 7.6374
8.3669 8.6540 9.2519 9.7983 9.9394 10.4605
k = 0.1250 0.1250-0.1667 ( 837 PWs) bands (ev):
-44.7041 -21.3247 -21.3169 -21.3165 -6.4698 -5.4917 -5.4817 -4.4630
-4.4569 -4.4414 -4.2582 -4.2377 4.1639 7.1337 7.1547 7.8934
8.8542 8.8873 9.6954 9.7689 9.8530 9.9290
k = 0.1250 0.1250 0.0000 ( 841 PWs) bands (ev):
-44.7046 -21.3178 -21.3172 -21.3047 -6.6056 -5.5354 -5.5325 -4.4530
-4.4413 -4.4401 -4.2554 -4.2272 4.4674 7.1282 7.2347 7.6339
9.1136 9.3302 9.5923 9.7708 10.0123 10.0578
k = 0.1250 0.1250 0.1667 ( 837 PWs) bands (ev):
-44.7041 -21.3247 -21.3169 -21.3165 -6.4698 -5.4917 -5.4817 -4.4630
-4.4569 -4.4414 -4.2582 -4.2377 4.1639 7.1337 7.1547 7.8934
8.8542 8.8873 9.6954 9.7689 9.8530 9.9290
k = 0.1250 0.1250 0.3333 ( 844 PWs) bands (ev):
-44.7035 -21.3644 -21.3152 -21.3150 -6.1905 -5.4009 -5.3678 -4.5048
-4.4530 -4.4365 -4.3318 -4.2199 3.6761 6.8998 7.1929 7.6374
8.3669 8.6540 9.2519 9.7983 9.9394 10.4605
k = 0.1250 0.1250 0.5000 ( 842 PWs) bands (ev):
-44.7030 -21.3840 -21.3143 -21.3142 -6.0482 -5.3493 -5.3048 -4.5245
-4.4478 -4.4253 -4.3761 -4.2222 3.4839 6.4509 7.2038 7.8124
8.2026 8.4259 9.2312 9.7817 9.9819 10.7887
k = 0.1250 0.3750-0.5000 ( 840 PWs) bands (ev):
-44.7017 -21.3811 -21.3698 -21.3119 -5.9357 -5.2092 -5.1602 -4.4862
-4.4269 -4.3671 -4.3011 -4.0855 3.1845 6.4407 6.7600 6.9541
7.2882 8.5795 9.0929 9.4148 9.4972 10.6953
k = 0.1250 0.3750-0.3333 ( 846 PWs) bands (ev):
-44.7023 -21.3708 -21.3616 -21.3127 -5.9551 -5.3018 -5.2238 -4.4904
-4.4518 -4.3845 -4.2730 -4.1504 3.3098 6.7090 6.8615 7.0270
7.5013 8.4782 9.2427 9.4224 9.9187 10.4759
k = 0.1250 0.3750-0.1667 ( 846 PWs) bands (ev):
-44.7032 -21.3727 -21.3223 -21.3144 -6.0879 -5.3810 -5.3277 -4.5084
-4.4533 -4.4226 -4.3163 -4.2249 3.5461 6.7247 7.0941 7.5669
8.2099 8.6318 9.0719 9.8771 9.9249 10.5099
k = 0.1250 0.3750 0.0000 ( 843 PWs) bands (ev):
-44.7036 -21.3737 -21.3152 -21.3025 -6.1942 -5.3809 -5.3567 -4.5075
-4.4747 -4.4380 -4.3885 -4.2156 3.6491 6.7215 7.5633 7.6678
8.2608 8.5650 9.5673 9.6887 9.9519 10.7306
k = 0.1250 0.3750 0.1667 ( 846 PWs) bands (ev):
-44.7032 -21.3727 -21.3223 -21.3144 -6.0879 -5.3810 -5.3277 -4.5084
-4.4533 -4.4226 -4.3163 -4.2249 3.5461 6.7247 7.0941 7.5669
8.2099 8.6318 9.0719 9.8771 9.9249 10.5099
k = 0.1250 0.3750 0.3333 ( 846 PWs) bands (ev):
-44.7023 -21.3708 -21.3616 -21.3127 -5.9551 -5.3018 -5.2238 -4.4904
-4.4518 -4.3845 -4.2730 -4.1504 3.3098 6.7090 6.8615 7.0270
7.5013 8.4782 9.2427 9.4224 9.9187 10.4759
k = 0.1250 0.3750 0.5000 ( 840 PWs) bands (ev):
-44.7017 -21.3811 -21.3698 -21.3119 -5.9357 -5.2092 -5.1602 -4.4862
-4.4269 -4.3671 -4.3011 -4.0855 3.1845 6.4407 6.7600 6.9541
7.2882 8.5795 9.0929 9.4148 9.4972 10.6953
k = 0.3750 0.3750-0.5000 ( 858 PWs) bands (ev):
-44.7010 -21.3785 -21.3674 -21.3672 -5.5581 -5.4573 -5.3867 -4.4062
-4.3881 -3.9987 -3.9888 -3.9452 4.0117 5.6335 5.7716 6.3480
6.8313 6.9482 7.1788 10.5511 10.6154 10.6924
k = 0.3750 0.3750-0.3333 ( 848 PWs) bands (ev):
-44.7011 -21.3683 -21.3681 -21.3591 -5.6142 -5.4180 -5.3963 -4.4181
-4.4115 -4.1181 -4.0375 -4.0199 3.7645 5.8960 5.9504 6.6163
6.9609 7.1215 8.0005 10.4393 10.4468 10.5774
k = 0.3750 0.3750-0.1667 ( 848 PWs) bands (ev):
-44.7020 -21.3702 -21.3698 -21.3200 -5.8810 -5.3028 -5.2442 -4.4765
-4.4327 -4.3223 -4.2399 -4.1108 3.3321 6.6426 6.6543 6.7627
7.1586 8.2814 9.2510 9.6215 9.7580 10.5659
k = 0.3750 0.3750 0.0000 ( 840 PWs) bands (ev):
-44.7022 -21.3711 -21.3706 -21.3002 -6.0230 -5.2107 -5.1379 -4.4867
-4.4755 -4.4665 -4.3379 -4.1452 3.1509 6.6820 6.8041 7.9517
8.0865 8.1061 8.5101 9.2796 10.0820 10.5693
k = 0.3750 0.3750 0.1667 ( 848 PWs) bands (ev):
-44.7020 -21.3702 -21.3698 -21.3200 -5.8810 -5.3028 -5.2442 -4.4765
-4.4327 -4.3223 -4.2399 -4.1108 3.3321 6.6426 6.6543 6.7627
7.1586 8.2814 9.2510 9.6215 9.7580 10.5659
k = 0.3750 0.3750 0.3333 ( 848 PWs) bands (ev):
-44.7011 -21.3683 -21.3681 -21.3591 -5.6142 -5.4180 -5.3963 -4.4181
-4.4115 -4.1181 -4.0375 -4.0199 3.7645 5.8960 5.9504 6.6163
6.9609 7.1215 8.0005 10.4393 10.4468 10.5774
k = 0.3750 0.3750 0.5000 ( 858 PWs) bands (ev):
-44.7010 -21.3785 -21.3674 -21.3672 -5.5581 -5.4573 -5.3867 -4.4062
-4.3881 -3.9987 -3.9888 -3.9452 4.0117 5.6335 5.7716 6.3480
6.8313 6.9482 7.1788 10.5511 10.6154 10.6924
highest occupied level (ev): 10.7887
==================================================
POLARIZATION CALCULATION
!!! NOT THOROUGHLY TESTED !!!
--------------------------------------------------
K-POINTS STRINGS USED IN CALCULATIONS
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
G-vector along string (2 pi/a): 0.00000 0.00000 1.00000
Modulus of the vector (1/bohr): 0.85255
Number of k-points per string: 7
Number of different strings : 3
IONIC POLARIZATION
~~~~~~~~~~~~~~~~~~
Note: (mod 1) means that the phases (angles ranging from
-pi to pi) have been mapped to the interval [-1/2,+1/2) by
dividing by 2*pi; (mod 2) refers to the interval [-1,+1)
============================================================================
Ion Species Charge Position Phase
----------------------------------------------------------------------------
1 Pb 14.000 0.0000 0.0000 0.0100 0.14000 (mod 2)
2 Ti 12.000 0.5000 0.5000 0.5000 0.00000 (mod 2)
3 O 6.000 0.0000 0.5000 0.5000 -1.00000 (mod 2)
4 O 6.000 0.5000 0.5000 0.0000 0.00000 (mod 2)
5 O 6.000 0.5000 0.0000 0.5000 -1.00000 (mod 2)
----------------------------------------------------------------------------
IONIC PHASE: 0.14000 (mod 2)
============================================================================
ELECTRONIC POLARIZATION
~~~~~~~~~~~~~~~~~~~~~~~
Note: (mod 1) means that the phases (angles ranging from
-pi to pi) have been mapped to the interval [-1/2,+1/2) by
dividing by 2*pi; (mod 2) refers to the interval [-1,+1)
============================================================================
Spin String Weight First k-point in string Phase
----------------------------------------------------------------------------
up 1 0.250000 0.1250 0.1250 -0.5000 -0.05389 (mod 1)
up 2 0.500000 0.1250 0.3750 -0.5000 -0.04819 (mod 1)
up 3 0.250000 0.3750 0.3750 -0.5000 -0.05007 (mod 1)
----------------------------------------------------------------------------
down 1 0.250000 0.1250 0.1250 -0.5000 -0.05389 (mod 1)
down 2 0.500000 0.1250 0.3750 -0.5000 -0.04819 (mod 1)
down 3 0.250000 0.3750 0.3750 -0.5000 -0.05007 (mod 1)
----------------------------------------------------------------------------
Average phase (up): -0.05008 (mod 1)
Average phase (down): -0.05008 (mod 1)
ELECTRONIC PHASE: -0.10017 (mod 2)
============================================================================
SUMMARY OF PHASES
~~~~~~~~~~~~~~~~~
Ionic Phase: 0.14000 (mod 2)
Electronic Phase: -0.10017 (mod 2)
TOTAL PHASE: 0.03983 (mod 2)
VALUES OF POLARIZATION
~~~~~~~~~~~~~~~~~~~~~~
The calculation of phases done along the direction of vector 3
of the reciprocal lattice gives the following contribution to
the polarization vector (in different units, and being Omega
the volume of the unit cell):
P = 0.2935519 (mod 14.7398000) (e/Omega).bohr
P = 0.0007333 (mod 0.0368220) e/bohr^2
P = 0.0419258 (mod 2.1051744) C/m^2
The polarization direction is: ( 0.00000 , 0.00000 , 1.00000 )
==================================================
Writing output data file pwscf.save
init_run : 1.36s CPU 1.41s WALL ( 1 calls)
electrons : 7.19s CPU 7.25s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.01s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 6.50s CPU 6.56s WALL ( 1 calls)
v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls)
newd : 0.10s CPU 0.14s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.04s CPU 0.04s WALL ( 57 calls)
cegterg : 5.74s CPU 5.79s WALL ( 21 calls)
Called by sum_band:
Called by *egterg:
h_psi : 3.34s CPU 3.34s WALL ( 279 calls)
s_psi : 0.42s CPU 0.44s WALL ( 279 calls)
g_psi : 0.03s CPU 0.03s WALL ( 237 calls)
cdiaghg : 0.62s CPU 0.63s WALL ( 258 calls)
Called by h_psi:
h_psi:pot : 3.32s CPU 3.33s WALL ( 279 calls)
h_psi:calbec : 0.50s CPU 0.55s WALL ( 279 calls)
vloc_psi : 2.36s CPU 2.33s WALL ( 279 calls)
add_vuspsi : 0.46s CPU 0.45s WALL ( 279 calls)
General routines
calbec : 0.59s CPU 0.64s WALL ( 315 calls)
fft : 0.01s CPU 0.01s WALL ( 6 calls)
ffts : 0.00s CPU 0.00s WALL ( 1 calls)
fftw : 2.04s CPU 2.01s WALL ( 9538 calls)
interpolate : 0.00s CPU 0.00s WALL ( 1 calls)
davcio : 0.00s CPU 0.01s WALL ( 78 calls)
PWSCF : 8.84s CPU 8.97s WALL
This run was terminated on: 10: 3:32 12Jul2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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