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Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15: 0: 1
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 4 processors
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 ATOMIC_POSITIONS card
Message from routine read_cards :
ATOMIC_POSITIONS: units set to alat
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/pietro/espresso-svn/tempdir/pwscf.save/
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 129 129 40 2231 2231 386
Max 130 130 41 2232 2232 389
Sum 517 517 161 8925 8925 1551
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 = 30.0000 Ry
charge density cutoff = 120.0000 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/pietro/espresso-svn/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/pietro/espresso-svn/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/pietro/espresso-svn/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: 8925 G-vectors FFT dimensions: ( 25, 25, 25)
Estimated max dynamical RAM per process > 2.00Mb
Estimated total allocated dynamical RAM > 7.99Mb
The potential is recalculated from file :
/home/pietro/espresso-svn/tempdir/pwscf.save/charge-density.dat
Starting wfc are 31 randomized atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 2.27E-08, avg # of iterations = 10.0
total cpu time spent up to now is 3.5 secs
End of band structure calculation
k = 0.1250 0.1250-0.5000 ( 1116 PWs) bands (ev):
-45.0286 -21.6879 -21.6220 -21.6218 -6.1326 -5.4260 -5.3629 -4.3696
-4.2933 -4.2820 -4.2463 -4.1042 3.5400 6.3080 7.1160 7.7181
8.0885 8.3302 9.1255 9.6741 9.8694 10.7410
k = 0.1250 0.1250-0.3333 ( 1117 PWs) bands (ev):
-45.0290 -21.6692 -21.6228 -21.6226 -6.2744 -5.4698 -5.4253 -4.3523
-4.3007 -4.2873 -4.2070 -4.1049 3.7323 6.7755 7.1083 7.5501
8.2562 8.5571 9.1384 9.6963 9.8243 10.3939
k = 0.1250 0.1250-0.1667 ( 1105 PWs) bands (ev):
-45.0297 -21.6313 -21.6240 -21.6234 -6.5522 -5.5496 -5.5385 -4.3119
-4.3043 -4.2896 -4.1420 -4.1251 4.2259 7.0456 7.0703 7.8187
8.7404 8.7739 9.5773 9.6672 9.7344 9.8378
k = 0.1250 0.1250 0.0000 ( 1109 PWs) bands (ev):
-45.0301 -21.6248 -21.6242 -21.6124 -6.6871 -5.5919 -5.5864 -4.2995
-4.2894 -4.2884 -4.1431 -4.1150 4.5357 7.0441 7.1578 7.5699
9.0082 9.2275 9.4827 9.6521 9.8947 9.9577
k = 0.1250 0.1250 0.1667 ( 1105 PWs) bands (ev):
-45.0297 -21.6313 -21.6240 -21.6234 -6.5522 -5.5496 -5.5385 -4.3119
-4.3043 -4.2896 -4.1420 -4.1251 4.2259 7.0456 7.0703 7.8187
8.7404 8.7739 9.5773 9.6672 9.7344 9.8378
k = 0.1250 0.1250 0.3333 ( 1117 PWs) bands (ev):
-45.0290 -21.6692 -21.6228 -21.6226 -6.2744 -5.4698 -5.4253 -4.3523
-4.3007 -4.2873 -4.2070 -4.1049 3.7323 6.7755 7.1083 7.5501
8.2562 8.5571 9.1384 9.6963 9.8243 10.3939
k = 0.1250 0.1250 0.5000 ( 1116 PWs) bands (ev):
-45.0286 -21.6879 -21.6220 -21.6218 -6.1326 -5.4260 -5.3629 -4.3696
-4.2933 -4.2820 -4.2463 -4.1042 3.5400 6.3080 7.1160 7.7181
8.0885 8.3302 9.1255 9.6741 9.8694 10.7410
k = 0.1250 0.3750-0.5000 ( 1106 PWs) bands (ev):
-45.0274 -21.6848 -21.6740 -21.6198 -5.9903 -5.2766 -5.2247 -4.3318
-4.2775 -4.2413 -4.1747 -3.9800 3.2291 6.3121 6.6225 6.8824
7.1958 8.4624 9.0001 9.3075 9.4565 10.5801
k = 0.1250 0.3750-0.3333 ( 1110 PWs) bands (ev):
-45.0278 -21.6752 -21.6665 -21.6205 -6.0204 -5.3663 -5.2877 -4.3367
-4.3011 -4.2484 -4.1507 -4.0423 3.3576 6.5828 6.7462 6.9480
7.3953 8.3713 9.1406 9.3200 9.8689 10.3673
k = 0.1250 0.3750-0.1667 ( 1121 PWs) bands (ev):
-45.0287 -21.6774 -21.6296 -21.6223 -6.1701 -5.4490 -5.3866 -4.3561
-4.3015 -4.2768 -4.1934 -4.1069 3.6008 6.5934 7.0114 7.4789
8.0946 8.5355 8.9597 9.7687 9.8160 10.4508
k = 0.1250 0.3750 0.0000 ( 1115 PWs) bands (ev):
-45.0290 -21.6782 -21.6229 -21.6104 -6.2800 -5.4492 -5.4234 -4.3579
-4.3244 -4.2862 -4.2529 -4.0982 3.7068 6.5906 7.4780 7.5766
8.1586 8.4586 9.4691 9.5858 9.8375 10.6712
k = 0.1250 0.3750 0.1667 ( 1121 PWs) bands (ev):
-45.0287 -21.6774 -21.6296 -21.6223 -6.1701 -5.4490 -5.3866 -4.3561
-4.3015 -4.2768 -4.1934 -4.1069 3.6008 6.5934 7.0114 7.4789
8.0946 8.5355 8.9597 9.7687 9.8160 10.4508
k = 0.1250 0.3750 0.3333 ( 1110 PWs) bands (ev):
-45.0278 -21.6752 -21.6665 -21.6205 -6.0204 -5.3663 -5.2877 -4.3367
-4.3011 -4.2484 -4.1507 -4.0423 3.3576 6.5828 6.7462 6.9480
7.3953 8.3713 9.1406 9.3200 9.8689 10.3673
k = 0.1250 0.3750 0.5000 ( 1106 PWs) bands (ev):
-45.0274 -21.6848 -21.6740 -21.6198 -5.9903 -5.2766 -5.2247 -4.3318
-4.2775 -4.2413 -4.1747 -3.9800 3.2291 6.3121 6.6225 6.8824
7.1958 8.4624 9.0001 9.3075 9.4565 10.5801
k = 0.3750 0.3750-0.5000 ( 1092 PWs) bands (ev):
-45.0261 -21.6817 -21.6722 -21.6713 -5.5919 -5.4830 -5.4125 -4.2495
-4.2345 -3.9140 -3.9034 -3.8663 4.0549 5.5694 5.7056 6.2366
6.6837 6.7911 7.1829 10.4380 10.5053 10.5822
k = 0.3750 0.3750-0.3333 ( 1103 PWs) bands (ev):
-45.0266 -21.6728 -21.6727 -21.6641 -5.6600 -5.4502 -5.4291 -4.2652
-4.2556 -4.0158 -3.9508 -3.9327 3.8111 5.8290 5.8825 6.5119
6.8020 6.9700 7.9902 10.3259 10.3320 10.4642
k = 0.3750 0.3750-0.1667 ( 1106 PWs) bands (ev):
-45.0274 -21.6746 -21.6741 -21.6272 -5.9395 -5.3601 -5.3003 -4.3245
-4.2805 -4.1979 -4.1259 -4.0051 3.3786 6.5372 6.5421 6.6751
7.0406 8.1607 9.1944 9.5202 9.6783 10.4549
k = 0.3750 0.3750 0.0000 ( 1103 PWs) bands (ev):
-45.0278 -21.6755 -21.6746 -21.6083 -6.0856 -5.2911 -5.2184 -4.3373
-4.3251 -4.3192 -4.1977 -4.0321 3.1966 6.5595 6.6562 7.8839
7.9881 8.0339 8.3931 9.1645 10.0339 10.4563
k = 0.3750 0.3750 0.1667 ( 1106 PWs) bands (ev):
-45.0274 -21.6746 -21.6741 -21.6272 -5.9395 -5.3601 -5.3003 -4.3245
-4.2805 -4.1979 -4.1259 -4.0051 3.3786 6.5372 6.5421 6.6751
7.0406 8.1607 9.1944 9.5202 9.6783 10.4549
k = 0.3750 0.3750 0.3333 ( 1103 PWs) bands (ev):
-45.0266 -21.6728 -21.6727 -21.6641 -5.6600 -5.4502 -5.4291 -4.2652
-4.2556 -4.0158 -3.9508 -3.9327 3.8111 5.8290 5.8825 6.5119
6.8020 6.9700 7.9902 10.3259 10.3320 10.4642
k = 0.3750 0.3750 0.5000 ( 1092 PWs) bands (ev):
-45.0261 -21.6817 -21.6722 -21.6713 -5.5919 -5.4830 -5.4125 -4.2495
-4.2345 -3.9140 -3.9034 -3.8663 4.0549 5.5694 5.7056 6.2366
6.6837 6.7911 7.1829 10.4380 10.5053 10.5822
highest occupied level (ev): 10.7410
==================================================
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 -0.05427 (mod 1)
up 2 0.500000 0.1250 0.3750 -0.5000 -0.04874 (mod 1)
up 3 0.250000 0.3750 0.3750 -0.5000 -0.05046 (mod 1)
----------------------------------------------------------------------------
down 1 0.250000 0.1250 0.1250 -0.5000 -0.05427 (mod 1)
down 2 0.500000 0.1250 0.3750 -0.5000 -0.04874 (mod 1)
down 3 0.250000 0.3750 0.3750 -0.5000 -0.05046 (mod 1)
----------------------------------------------------------------------------
Average phase (up): -0.05055 (mod 1)
Average phase (down): -0.05055 (mod 1)
ELECTRONIC PHASE: -0.10111 (mod 2)
============================================================================
SUMMARY OF PHASES
~~~~~~~~~~~~~~~~~
Ionic Phase: 0.14000 (mod 2)
Electronic Phase: -0.10111 (mod 2)
TOTAL PHASE: 0.03889 (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 = 0.2866512 (mod 14.7398000) (e/Omega).bohr
P = 0.0007161 (mod 0.0368220) e/bohr^2
P = 0.0409402 (mod 2.1051744) C/m^2
The polarization direction is: ( 0.00000 , 0.00000 , 1.00000 )
==================================================
Writing output data file pwscf.save
init_run : 0.26s CPU 0.31s WALL ( 1 calls)
electrons : 3.10s CPU 3.20s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 2.89s CPU 2.97s WALL ( 1 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls)
newd : 0.02s CPU 0.02s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.02s CPU 0.02s WALL ( 57 calls)
cegterg : 2.57s CPU 2.64s WALL ( 21 calls)
Called by sum_band:
Called by *egterg:
h_psi : 1.12s CPU 1.09s WALL ( 251 calls)
s_psi : 0.20s CPU 0.24s WALL ( 251 calls)
g_psi : 0.00s CPU 0.01s WALL ( 209 calls)
cdiaghg : 0.56s CPU 0.56s WALL ( 230 calls)
Called by h_psi:
h_psi:pot : 1.11s CPU 1.08s WALL ( 251 calls)
h_psi:calbec : 0.23s CPU 0.27s WALL ( 251 calls)
vloc_psi : 0.58s CPU 0.57s WALL ( 251 calls)
add_vuspsi : 0.30s CPU 0.24s WALL ( 251 calls)
General routines
calbec : 0.28s CPU 0.33s WALL ( 287 calls)
fft : 0.00s CPU 0.00s WALL ( 4 calls)
fftw : 0.52s CPU 0.50s WALL ( 8644 calls)
davcio : 0.00s CPU 0.00s WALL ( 57 calls)
Parallel routines
fft_scatter : 0.15s CPU 0.15s WALL ( 8648 calls)
PWSCF : 3.65s CPU 3.83s WALL
This run was terminated on: 15: 0: 5 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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