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Program PWSCF v.4.0cvs starts ...
Today is 6Feb2008 at 18:20:23
Ultrasoft (Vanderbilt) Pseudopotentials and PAW
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
bravais-lattice index = 1
lattice parameter (a_0) = 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
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
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 a_0)
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/a_0)
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 Pb.vdb.UPF
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 Ti.vdb.UPF
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 5 coefficients, rinner = 1.000 1.000 1.000
1.000 1.000
PseudoPot. # 3 for O read from file O.vdb.UPF
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 = 0.700 0.700 0.700
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!
Cartesian axes
site n. atom positions (a_0 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/a_0
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
G cutoff = 165.0991 ( 8925 G-vectors) FFT grid: ( 27, 27, 27)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.38 Mb ( 1121, 22)
NL pseudopotentials 1.03 Mb ( 1121, 60)
Each V/rho on FFT grid 0.30 Mb ( 19683)
Each G-vector array 0.07 Mb ( 8925)
G-vector shells 0.00 Mb ( 140)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.51 Mb ( 1121, 88)
Each subspace H/S matrix 0.12 Mb ( 88, 88)
Each <psi_i|beta_j> matrix 0.02 Mb ( 60, 22)
Arrays for rho mixing 2.40 Mb ( 19683, 8)
The potential is recalculated from file :
pwscf.save/charge-density.xml
Starting wfc are 31 atomic wfcs
total cpu time spent up to now is 1.40 secs
per-process dynamical memory: 11.7 Mb
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 2.27E-09, avg # of iterations = 12.3
total cpu time spent up to now is 9.33 secs
End of band structure calculation
k = 0.1250 0.1250-0.5000 band energies (ev):
-44.7212 -21.3887 -21.3210 -21.3208 -5.9948 -5.2976 -5.2636 -4.5516
-4.4730 -4.4500 -4.3933 -4.2350 3.4796 6.4602 7.2058 7.8229
8.2168 8.4305 9.2471 9.7798 9.9890 10.7925
k = 0.1250 0.1250-0.3333 band energies (ev):
-44.7216 -21.3695 -21.3219 -21.3216 -6.1376 -5.3525 -5.3260 -4.5320
-4.4790 -4.4621 -4.3460 -4.2308 3.6718 6.9145 7.1998 7.6505
8.3807 8.6569 9.2605 9.8038 9.9432 10.4654
k = 0.1250 0.1250-0.1667 band energies (ev):
-44.7224 -21.3306 -21.3231 -21.3225 -6.4182 -5.4477 -5.4388 -4.4908
-4.4834 -4.4680 -4.2679 -4.2480 4.1603 7.1421 7.1637 7.9094
8.8585 8.8906 9.6976 9.7765 9.8536 9.9386
k = 0.1250 0.1250 0.0000 band energies (ev):
-44.7228 -21.3240 -21.3233 -21.3112 -6.5544 -5.4923 -5.4902 -4.4783
-4.4692 -4.4682 -4.2655 -4.2351 4.4642 7.1379 7.2480 7.6491
9.1184 9.3399 9.5964 9.7701 10.0192 10.0657
k = 0.1250 0.1250 0.1667 band energies (ev):
-44.7224 -21.3306 -21.3231 -21.3225 -6.4182 -5.4477 -5.4388 -4.4908
-4.4834 -4.4680 -4.2679 -4.2480 4.1603 7.1421 7.1637 7.9094
8.8585 8.8906 9.6976 9.7765 9.8536 9.9386
k = 0.1250 0.1250 0.3333 band energies (ev):
-44.7216 -21.3695 -21.3219 -21.3216 -6.1376 -5.3525 -5.3260 -4.5320
-4.4790 -4.4621 -4.3460 -4.2308 3.6718 6.9145 7.1998 7.6505
8.3807 8.6569 9.2605 9.8038 9.9432 10.4654
k = 0.1250 0.1250 0.5000 band energies (ev):
-44.7212 -21.3887 -21.3210 -21.3208 -5.9948 -5.2976 -5.2636 -4.5516
-4.4730 -4.4500 -4.3933 -4.2350 3.4796 6.4602 7.2058 7.8229
8.2168 8.4305 9.2471 9.7798 9.9890 10.7925
k = 0.1250 0.3750-0.5000 band energies (ev):
-44.7200 -21.3854 -21.3744 -21.3187 -5.8938 -5.1637 -5.1163 -4.5137
-4.4524 -4.3826 -4.3142 -4.0933 3.1772 6.4572 6.7658 6.9588
7.2919 8.5950 9.0917 9.4174 9.4966 10.6952
k = 0.1250 0.3750-0.3333 band energies (ev):
-44.7205 -21.3756 -21.3667 -21.3194 -5.9093 -5.2567 -5.1795 -4.5179
-4.4789 -4.4034 -4.2854 -4.1586 3.3035 6.7214 6.8743 7.0315
7.5057 8.4931 9.2475 9.4285 9.9200 10.4801
k = 0.1250 0.3750-0.1667 band energies (ev):
-44.7213 -21.3779 -21.3289 -21.3213 -6.0355 -5.3333 -5.2853 -4.5363
-4.4811 -4.4460 -4.3297 -4.2354 3.5415 6.7391 7.1005 7.5794
8.2239 8.6370 9.0805 9.8818 9.9285 10.5142
k = 0.1250 0.3750 0.0000 band energies (ev):
-44.7217 -21.3787 -21.3219 -21.3091 -6.1403 -5.3370 -5.3062 -4.5340
-4.5022 -4.4661 -4.4056 -4.2258 3.6454 6.7366 7.5727 7.6765
8.2691 8.5749 9.5731 9.6940 9.9630 10.7360
k = 0.1250 0.3750 0.1667 band energies (ev):
-44.7213 -21.3779 -21.3289 -21.3213 -6.0355 -5.3333 -5.2853 -4.5363
-4.4811 -4.4460 -4.3297 -4.2354 3.5415 6.7391 7.1005 7.5794
8.2239 8.6370 9.0805 9.8818 9.9285 10.5142
k = 0.1250 0.3750 0.3333 band energies (ev):
-44.7205 -21.3756 -21.3667 -21.3194 -5.9093 -5.2567 -5.1795 -4.5179
-4.4789 -4.4034 -4.2854 -4.1586 3.3035 6.7214 6.8743 7.0315
7.5057 8.4931 9.2475 9.4285 9.9200 10.4801
k = 0.1250 0.3750 0.5000 band energies (ev):
-44.7200 -21.3854 -21.3744 -21.3187 -5.8938 -5.1637 -5.1163 -4.5137
-4.4524 -4.3826 -4.3142 -4.0933 3.1772 6.4572 6.7658 6.9588
7.2919 8.5950 9.0917 9.4174 9.4966 10.6952
k = 0.3750 0.3750-0.5000 band energies (ev):
-44.7188 -21.3823 -21.3725 -21.3716 -5.5253 -5.4274 -5.3562 -4.4335
-4.4172 -3.9970 -3.9854 -3.9411 4.0039 5.6393 5.7765 6.3699
6.8427 6.9554 7.1745 10.5527 10.6200 10.6984
k = 0.3750 0.3750-0.3333 band energies (ev):
-44.7193 -21.3731 -21.3730 -21.3642 -5.5765 -5.3855 -5.3641 -4.4472
-4.4389 -4.1238 -4.0362 -4.0172 3.7567 5.9015 5.9560 6.6412
6.9648 7.1290 7.9963 10.4390 10.4453 10.5793
k = 0.3750 0.3750-0.1667 band energies (ev):
-44.7201 -21.3750 -21.3744 -21.3264 -5.8374 -5.2609 -5.2032 -4.5054
-4.4597 -4.3377 -4.2486 -4.1150 3.3252 6.6570 6.6598 6.7716
7.1637 8.2962 9.2512 9.6279 9.7621 10.5693
k = 0.3750 0.3750 0.0000 band energies (ev):
-44.7205 -21.3760 -21.3750 -21.3070 -5.9774 -5.1587 -5.0861 -4.5144
-4.5033 -4.4927 -4.3570 -4.1527 3.1439 6.6986 6.8088 7.9544
8.0971 8.1102 8.5119 9.2961 10.0812 10.5704
k = 0.3750 0.3750 0.1667 band energies (ev):
-44.7201 -21.3750 -21.3744 -21.3264 -5.8374 -5.2609 -5.2032 -4.5054
-4.4597 -4.3377 -4.2486 -4.1150 3.3252 6.6570 6.6598 6.7716
7.1637 8.2962 9.2512 9.6279 9.7621 10.5693
k = 0.3750 0.3750 0.3333 band energies (ev):
-44.7193 -21.3731 -21.3730 -21.3642 -5.5765 -5.3855 -5.3641 -4.4472
-4.4389 -4.1238 -4.0362 -4.0172 3.7567 5.9015 5.9560 6.6412
6.9648 7.1290 7.9963 10.4390 10.4453 10.5793
k = 0.3750 0.3750 0.5000 band energies (ev):
-44.7188 -21.3823 -21.3725 -21.3716 -5.5253 -5.4274 -5.3562 -4.4335
-4.4172 -3.9970 -3.9854 -3.9411 4.0039 5.6393 5.7765 6.3699
6.8427 6.9554 7.1745 10.5527 10.6200 10.6984
==================================================
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 -0.05384 (mod 1)
up 2 0.500000 0.1250 0.3750 -0.5000 -0.04814 (mod 1)
up 3 0.250000 0.3750 0.3750 -0.5000 -0.05003 (mod 1)
----------------------------------------------------------------------------
down 1 0.250000 0.1250 0.1250 -0.5000 -0.05384 (mod 1)
down 2 0.500000 0.1250 0.3750 -0.5000 -0.04814 (mod 1)
down 3 0.250000 0.3750 0.3750 -0.5000 -0.05003 (mod 1)
----------------------------------------------------------------------------
Average phase (up): -0.05004 (mod 1)
Average phase (down): -0.05004 (mod 1)
ELECTRONIC PHASE: -0.10008 (mod 2)
============================================================================
SUMMARY OF PHASES
~~~~~~~~~~~~~~~~~
Ionic Phase: 0.14000 (mod 2)
Electronic Phase: -0.10008 (mod 2)
TOTAL PHASE: 0.03992 (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 = 0.2942177 (mod 14.7398000) (e/Omega).bohr
P = 0.0007350 (mod 0.0368220) e/bohr^2
P = 0.0420209 (mod 2.1051744) C/m^2
The polarization direction is: ( 0.00000 , 0.00000 , 1.00000 )
==================================================
Writing output data file pwscf.save
PWSCF : 9.99s CPU time, 10.75s wall time
init_run : 1.33s CPU
electrons : 8.53s CPU
Called by init_run:
wfcinit : 0.00s CPU
potinit : 0.01s CPU
Called by electrons:
c_bands : 7.94s CPU
v_of_rho : 0.00s CPU
newd : 0.07s CPU
Called by c_bands:
init_us_2 : 0.07s CPU ( 57 calls, 0.001 s avg)
cegterg : 6.96s CPU ( 21 calls, 0.331 s avg)
Called by *egterg:
h_psi : 5.01s CPU ( 300 calls, 0.017 s avg)
s_psi : 0.42s CPU ( 300 calls, 0.001 s avg)
g_psi : 0.15s CPU ( 258 calls, 0.001 s avg)
cdiaghg : 0.62s CPU ( 279 calls, 0.002 s avg)
Called by h_psi:
add_vuspsi : 0.40s CPU ( 300 calls, 0.001 s avg)
General routines
calbec : 0.40s CPU ( 336 calls, 0.001 s avg)
cft3 : 0.00s CPU ( 4 calls, 0.001 s avg)
cft3s : 3.86s CPU ( 9260 calls, 0.000 s avg)
davcio : 0.00s CPU ( 57 calls, 0.000 s avg)
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