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Program PWSCF v.4.1a starts ...
Today is 11Jul2009 at 9:27:37
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or 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
Waiting for input...
Atomic positions and unit cell read from directory:
/home/giannozz/espresso/espresso/tmp/pwscf.save/
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 = 25.0000 Ry
charge density cutoff = 200.0000 Ry
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.pz-d-van.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.pz-sp-van_ak.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.pz-van_ak.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 = 275.1652 ( 19213 G-vectors) FFT grid: ( 36, 36, 36)
G cutoff = 137.5826 ( 6763 G-vectors) smooth grid: ( 24, 24, 24)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.29 Mb ( 858, 22)
NL pseudopotentials 0.79 Mb ( 858, 60)
Each V/rho on FFT grid 0.71 Mb ( 46656)
Each G-vector array 0.15 Mb ( 19213)
G-vector shells 0.00 Mb ( 232)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.15 Mb ( 858, 88)
Each subspace H/S matrix 0.12 Mb ( 88, 88)
Each <psi_i|beta_j> matrix 0.02 Mb ( 60, 22)
The potential is recalculated from file :
/home/giannozz/espresso/espresso/tmp/pwscf.save/charge-density.dat
Starting wfc are 31 atomic wfcs
total cpu time spent up to now is 1.61 secs
per-process dynamical memory: 16.6 Mb
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 2.27E-09, avg # of iterations = 11.1
total cpu time spent up to now is 6.18 secs
End of band structure calculation
k = 0.1250 0.1250-0.5000 band energies (ev):
-44.7226 -21.3936 -21.3246 -21.3244 -6.0230 -5.3239 -5.2824 -4.5231
-4.4466 -4.4229 -4.3716 -4.2156 3.4845 6.4355 7.1941 7.8023
8.1900 8.4157 9.2178 9.7626 9.9641 10.7789
k = 0.1250 0.1250-0.3333 band energies (ev):
-44.7231 -21.3742 -21.3254 -21.3252 -6.1656 -5.3765 -5.3453 -4.5033
-4.4516 -4.4348 -4.3262 -4.2130 3.6767 6.8882 7.1848 7.6288
8.3552 8.6425 9.2342 9.7828 9.9197 10.4491
k = 0.1250 0.1250-0.1667 band energies (ev):
-44.7237 -21.3349 -21.3271 -21.3268 -6.4456 -5.4688 -5.4589 -4.4615
-4.4554 -4.4399 -4.2512 -4.2306 4.1654 7.1245 7.1464 7.8863
8.8384 8.8716 9.6749 9.7542 9.8311 9.9155
k = 0.1250 0.1250 0.0000 band energies (ev):
-44.7242 -21.3280 -21.3275 -21.3150 -6.5816 -5.5126 -5.5101 -4.4515
-4.4399 -4.4386 -4.2482 -4.2198 4.4697 7.1199 7.2287 7.6291
9.0991 9.3181 9.5744 9.7486 9.9895 10.0397
k = 0.1250 0.1250 0.1667 band energies (ev):
-44.7237 -21.3349 -21.3271 -21.3268 -6.4456 -5.4688 -5.4589 -4.4615
-4.4554 -4.4399 -4.2512 -4.2306 4.1654 7.1245 7.1464 7.8863
8.8384 8.8716 9.6749 9.7542 9.8311 9.9155
k = 0.1250 0.1250 0.3333 band energies (ev):
-44.7231 -21.3742 -21.3254 -21.3252 -6.1656 -5.3765 -5.3453 -4.5033
-4.4516 -4.4348 -4.3262 -4.2130 3.6767 6.8882 7.1848 7.6288
8.3552 8.6425 9.2342 9.7828 9.9197 10.4491
k = 0.1250 0.1250 0.5000 band energies (ev):
-44.7226 -21.3936 -21.3246 -21.3244 -6.0230 -5.3239 -5.2824 -4.5231
-4.4466 -4.4229 -4.3716 -4.2156 3.4845 6.4355 7.1941 7.8023
8.1900 8.4157 9.2178 9.7626 9.9641 10.7789
k = 0.1250 0.3750-0.5000 band energies (ev):
-44.7214 -21.3907 -21.3795 -21.3222 -5.9137 -5.1854 -5.1369 -4.4848
-4.4249 -4.3619 -4.2953 -4.0776 3.1831 6.4290 6.7444 6.9469
7.2772 8.5643 9.0799 9.3992 9.4882 10.6742
k = 0.1250 0.3750-0.3333 band energies (ev):
-44.7220 -21.3805 -21.3714 -21.3230 -5.9320 -5.2783 -5.2004 -4.4891
-4.4502 -4.3807 -4.2669 -4.1429 3.3089 6.6968 6.8504 7.0189
7.4885 8.4654 9.2293 9.4088 9.9086 10.4577
k = 0.1250 0.3750-0.1667 band energies (ev):
-44.7228 -21.3825 -21.3325 -21.3246 -6.0631 -5.3568 -5.3051 -4.5070
-4.4519 -4.4204 -4.3106 -4.2182 3.5465 6.7122 7.0864 7.5584
8.1977 8.6207 9.0555 9.8601 9.9070 10.4994
k = 0.1250 0.3750 0.0000 band energies (ev):
-44.7232 -21.3835 -21.3255 -21.3128 -6.1690 -5.3577 -5.3319 -4.5058
-4.4733 -4.4365 -4.3845 -4.2088 3.6501 6.7092 7.5548 7.6590
8.2489 8.5529 9.5517 9.6722 9.9334 10.7193
k = 0.1250 0.3750 0.1667 band energies (ev):
-44.7228 -21.3825 -21.3325 -21.3246 -6.0631 -5.3568 -5.3051 -4.5070
-4.4519 -4.4204 -4.3106 -4.2182 3.5465 6.7122 7.0864 7.5584
8.1977 8.6207 9.0555 9.8601 9.9070 10.4994
k = 0.1250 0.3750 0.3333 band energies (ev):
-44.7220 -21.3805 -21.3714 -21.3230 -5.9320 -5.2783 -5.2004 -4.4891
-4.4502 -4.3807 -4.2669 -4.1429 3.3089 6.6968 6.8504 7.0189
7.4885 8.4654 9.2293 9.4088 9.9086 10.4577
k = 0.1250 0.3750 0.5000 band energies (ev):
-44.7214 -21.3907 -21.3795 -21.3222 -5.9137 -5.1854 -5.1369 -4.4848
-4.4249 -4.3619 -4.2953 -4.0776 3.1831 6.4290 6.7444 6.9469
7.2772 8.5643 9.0799 9.3992 9.4882 10.6742
k = 0.3750 0.3750-0.5000 band energies (ev):
-44.7207 -21.3881 -21.3771 -21.3770 -5.5386 -5.4385 -5.3678 -4.4048
-4.3866 -3.9881 -3.9779 -3.9338 4.0099 5.6282 5.7663 6.3395
6.8158 6.9301 7.1743 10.5313 10.5973 10.6744
k = 0.3750 0.3750-0.3333 band energies (ev):
-44.7208 -21.3781 -21.3778 -21.3689 -5.5932 -5.3984 -5.3768 -4.4166
-4.4099 -4.1098 -4.0271 -4.0093 3.7630 5.8904 5.9447 6.6091
6.9416 7.1039 7.9947 10.4189 10.4259 10.5576
k = 0.3750 0.3750-0.1667 band energies (ev):
-44.7217 -21.3799 -21.3795 -21.3301 -5.8586 -5.2803 -5.2218 -4.4751
-4.4311 -4.3171 -4.2328 -4.1026 3.3310 6.6338 6.6426 6.7538
7.1446 8.2668 9.2423 9.6079 9.7447 10.5470
k = 0.3750 0.3750 0.0000 band energies (ev):
-44.7219 -21.3808 -21.3804 -21.3105 -6.0001 -5.1851 -5.1122 -4.4850
-4.4741 -4.4645 -4.3339 -4.1380 3.1497 6.6704 6.7868 7.9424
8.0777 8.0955 8.4969 9.2633 10.0725 10.5492
k = 0.3750 0.3750 0.1667 band energies (ev):
-44.7217 -21.3799 -21.3795 -21.3301 -5.8586 -5.2803 -5.2218 -4.4751
-4.4311 -4.3171 -4.2328 -4.1026 3.3310 6.6338 6.6426 6.7538
7.1446 8.2668 9.2423 9.6079 9.7447 10.5470
k = 0.3750 0.3750 0.3333 band energies (ev):
-44.7208 -21.3781 -21.3778 -21.3689 -5.5932 -5.3984 -5.3768 -4.4166
-4.4099 -4.1098 -4.0271 -4.0093 3.7630 5.8904 5.9447 6.6091
6.9416 7.1039 7.9947 10.4189 10.4259 10.5576
k = 0.3750 0.3750 0.5000 band energies (ev):
-44.7207 -21.3881 -21.3771 -21.3770 -5.5386 -5.4385 -5.3678 -4.4048
-4.3866 -3.9881 -3.9779 -3.9338 4.0099 5.6282 5.7663 6.3395
6.8158 6.9301 7.1743 10.5313 10.5973 10.6744
==================================================
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 -0.05390 (mod 1)
up 2 0.500000 0.1250 0.3750 -0.5000 -0.04823 (mod 1)
up 3 0.250000 0.3750 0.3750 -0.5000 -0.05010 (mod 1)
----------------------------------------------------------------------------
down 1 0.250000 0.1250 0.1250 -0.5000 -0.05390 (mod 1)
down 2 0.500000 0.1250 0.3750 -0.5000 -0.04823 (mod 1)
down 3 0.250000 0.3750 0.3750 -0.5000 -0.05010 (mod 1)
----------------------------------------------------------------------------
Average phase (up): -0.05011 (mod 1)
Average phase (down): -0.05011 (mod 1)
ELECTRONIC PHASE: -0.10023 (mod 2)
============================================================================
SUMMARY OF PHASES
~~~~~~~~~~~~~~~~~
Ionic Phase: 0.14000 (mod 2)
Electronic Phase: -0.10023 (mod 2)
TOTAL PHASE: 0.03977 (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 = 0.2931213 (mod 14.7398000) (e/Omega).bohr
P = 0.0007323 (mod 0.0368220) e/bohr^2
P = 0.0418643 (mod 2.1051744) C/m^2
The polarization direction is: ( 0.00000 , 0.00000 , 1.00000 )
==================================================
Writing output data file pwscf.save
PWSCF : 7.04s CPU time, 7.12s wall time
init_run : 1.51s CPU
electrons : 5.33s CPU
Called by init_run:
wfcinit : 0.00s CPU
potinit : 0.01s CPU
Called by electrons:
c_bands : 4.57s CPU
v_of_rho : 0.01s CPU
newd : 0.15s CPU
Called by c_bands:
init_us_2 : 0.05s CPU ( 57 calls, 0.001 s avg)
cegterg : 3.99s CPU ( 21 calls, 0.190 s avg)
Called by *egterg:
h_psi : 2.63s CPU ( 275 calls, 0.010 s avg)
s_psi : 0.22s CPU ( 275 calls, 0.001 s avg)
g_psi : 0.11s CPU ( 233 calls, 0.000 s avg)
cdiaghg : 0.52s CPU ( 254 calls, 0.002 s avg)
Called by h_psi:
add_vuspsi : 0.23s CPU ( 275 calls, 0.001 s avg)
General routines
calbec : 0.27s CPU ( 311 calls, 0.001 s avg)
cft3 : 0.01s CPU ( 5 calls, 0.001 s avg)
cft3s : 1.75s CPU ( 8885 calls, 0.000 s avg)
interpolate : 0.00s CPU
davcio : 0.00s CPU ( 57 calls, 0.000 s avg)
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