quantum-espresso/tests/noncolin-cg.ref

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Program PWSCF v.3.2cvs starts ...
Today is 4Sep2007 at 22: 4:27
Ultrasoft (Vanderbilt) Pseudopotentials
Current dimensions of program pwscf are:
ntypx = 10 npk = 40000 lmax = 3
nchix = 6 ndmx = 2500 nbrx = 14 nqfx = 8
Generating pointlists ...
new r_m : 0.3572
bravais-lattice index = 3
lattice parameter (a_0) = 5.2170 a.u.
unit-cell volume = 70.9958 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 16
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 200.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.2000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
Noncollinear calculation without spin-orbit
celldm(1)= 5.217000 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) = ( 0.500000 0.500000 0.500000 )
a(2) = ( -0.500000 0.500000 0.500000 )
a(3) = ( -0.500000 -0.500000 0.500000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 1.000000 0.000000 1.000000 )
b(2) = ( -1.000000 1.000000 0.000000 )
b(3) = ( 0.000000 -1.000000 1.000000 )
PseudoPot. # 1 for Fe read from file Fe.pz-nd-rrkjus.UPF
Pseudo is Ultrasoft + core correction, Zval = 8.0
Using radial grid of 957 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 0 coefficients
atomic species valence mass pseudopotential
Fe 8.00 55.84700 Fe( 1.00)
16 Sym.Ops. (with inversion)
Cartesian axes
site n. atom positions (a_0 units)
1 Fe tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 22 gaussian broad. (Ry)= 0.0500 ngauss = -1
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0270270
k( 2) = ( 0.0625000 0.0625000 0.1875000), wk = 0.0540541
k( 3) = ( 0.0625000 0.0625000 0.3125000), wk = 0.0540541
k( 4) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0540541
k( 5) = ( 0.0625000 0.0625000 0.5625000), wk = 0.0540541
k( 6) = ( 0.0625000 0.0625000 0.6875000), wk = 0.0540541
k( 7) = ( 0.0625000 0.0625000 0.8125000), wk = 0.0540541
k( 8) = ( 0.0625000 0.0625000 0.9375000), wk = 0.0810811
k( 9) = ( 0.0625000 0.1875000 0.1875000), wk = 0.0270270
k( 10) = ( 0.0625000 0.1875000 0.3125000), wk = 0.0540541
k( 11) = ( 0.0625000 0.1875000 0.4375000), wk = 0.0540541
k( 12) = ( 0.1875000 -0.0625000 0.0625000), wk = 0.0270270
k( 13) = ( 0.3125000 -0.0625000 0.0625000), wk = 0.0270270
k( 14) = ( 0.4375000 -0.0625000 0.0625000), wk = 0.0270270
k( 15) = ( 0.5625000 -0.0625000 0.0625000), wk = 0.0270270
k( 16) = ( 0.6875000 -0.0625000 0.0625000), wk = 0.0270270
k( 17) = ( 0.8125000 -0.0625000 0.0625000), wk = 0.0270270
k( 18) = ( 0.1875000 0.0625000 -0.1875000), wk = 0.0540541
k( 19) = ( 0.1875000 0.0625000 -0.3125000), wk = 0.0540541
k( 20) = ( 0.3125000 -0.1875000 0.0625000), wk = 0.0540541
k( 21) = ( 0.1875000 0.0625000 -0.4375000), wk = 0.0540541
k( 22) = ( 0.4375000 -0.1875000 0.0625000), wk = 0.0540541
G cutoff = 137.8834 ( 3367 G-vectors) FFT grid: ( 24, 24, 24)
G cutoff = 68.9417 ( 1205 G-vectors) smooth grid: ( 15, 15, 15)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.08 Mb ( 312, 16)
NL pseudopotentials 0.04 Mb ( 156, 18)
Each V/rho on FFT grid 0.21 Mb ( 13824)
Each G-vector array 0.03 Mb ( 3367)
G-vector shells 0.00 Mb ( 64)
Largest temporary arrays est. size (Mb) dimensions
Each subspace H/S matrix 0.00 Mb ( 16, 16)
Each <psi_i|beta_j> matrix 0.01 Mb ( 18, 2, 16)
Arrays for rho mixing 1.69 Mb ( 13824, 8)
Check: negative/imaginary core charge= -0.000013 0.000000
Initial potential from superposition of free atoms
starting charge 7.99953, renormalised to 8.00000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.664635
magnetization : 3.332318 0.000000 0.000000
magnetization/charge: 0.500000 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.332318 90.000000 0.000000
==============================================================================
Starting wfc are 12 atomic + 4 random wfc
total cpu time spent up to now is 2.16 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.20
CG style diagonalization
ethr = 1.00E-02, avg # of iterations = 4.2
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.571422
magnetization : 3.220417 -0.000000 0.000000
magnetization/charge: 0.490064 -0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.220417 90.000000 -0.000000
==============================================================================
total cpu time spent up to now is 4.04 secs
total energy = -55.68105522 Ry
Harris-Foulkes estimate = -55.73553659 Ry
estimated scf accuracy < 0.22492129 Ry
total magnetization = 2.95 0.00 0.00 Bohr mag/cell
absolute magnetization = 2.95 Bohr mag/cell
iteration # 2 ecut= 25.00 Ry beta=0.20
CG style diagonalization
ethr = 2.81E-03, avg # of iterations = 3.1
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.476155
magnetization : 3.096980 -0.000000 0.000000
magnetization/charge: 0.478213 -0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.096980 90.000000 -0.000000
==============================================================================
total cpu time spent up to now is 5.47 secs
total energy = -55.68588606 Ry
Harris-Foulkes estimate = -55.69975283 Ry
estimated scf accuracy < 0.05141960 Ry
total magnetization = 3.06 0.00 -0.00 Bohr mag/cell
absolute magnetization = 3.06 Bohr mag/cell
iteration # 3 ecut= 25.00 Ry beta=0.20
CG style diagonalization
ethr = 6.43E-04, avg # of iterations = 3.4
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.398269
magnetization : 2.989755 -0.000000 0.000000
magnetization/charge: 0.467276 -0.000000 0.000000
polar coord.: r, theta, phi [deg] : 2.989755 90.000000 -0.000000
==============================================================================
total cpu time spent up to now is 6.98 secs
total energy = -55.69767054 Ry
Harris-Foulkes estimate = -55.69252628 Ry
estimated scf accuracy < 0.00418971 Ry
total magnetization = 3.13 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 3.13 Bohr mag/cell
iteration # 4 ecut= 25.00 Ry beta=0.20
CG style diagonalization
ethr = 5.24E-05, avg # of iterations = 4.5
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.416390
magnetization : 3.006440 -0.000000 -0.000000
magnetization/charge: 0.468556 -0.000000 -0.000000
polar coord.: r, theta, phi [deg] : 3.006440 90.000000 -0.000000
==============================================================================
total cpu time spent up to now is 8.89 secs
total energy = -55.69798569 Ry
Harris-Foulkes estimate = -55.70003250 Ry
estimated scf accuracy < 0.00462505 Ry
total magnetization = 3.15 0.00 -0.00 Bohr mag/cell
absolute magnetization = 3.15 Bohr mag/cell
iteration # 5 ecut= 25.00 Ry beta=0.20
CG style diagonalization
ethr = 5.24E-05, avg # of iterations = 3.6
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.413093
magnetization : 3.004629 -0.000000 -0.000000
magnetization/charge: 0.468515 -0.000000 -0.000000
polar coord.: r, theta, phi [deg] : 3.004629 90.000000 -0.000000
==============================================================================
total cpu time spent up to now is 10.49 secs
total energy = -55.69955141 Ry
Harris-Foulkes estimate = -55.69963322 Ry
estimated scf accuracy < 0.00049891 Ry
total magnetization = 3.12 0.00 -0.00 Bohr mag/cell
absolute magnetization = 3.12 Bohr mag/cell
iteration # 6 ecut= 25.00 Ry beta=0.20
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 6.24E-06, avg # of iterations = 3.9
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.415771
magnetization : 3.014088 0.000000 -0.000000
magnetization/charge: 0.469794 0.000000 -0.000000
polar coord.: r, theta, phi [deg] : 3.014088 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 12.19 secs
total energy = -55.69966990 Ry
Harris-Foulkes estimate = -55.69968261 Ry
estimated scf accuracy < 0.00016408 Ry
total magnetization = 3.12 -0.00 0.00 Bohr mag/cell
absolute magnetization = 3.12 Bohr mag/cell
iteration # 7 ecut= 25.00 Ry beta=0.20
CG style diagonalization
ethr = 2.05E-06, avg # of iterations = 3.7
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.416410
magnetization : 3.025368 0.000000 0.000000
magnetization/charge: 0.471505 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.025368 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 13.83 secs
total energy = -55.69967364 Ry
Harris-Foulkes estimate = -55.69969873 Ry
estimated scf accuracy < 0.00012843 Ry
total magnetization = 3.13 0.00 0.00 Bohr mag/cell
absolute magnetization = 3.13 Bohr mag/cell
iteration # 8 ecut= 25.00 Ry beta=0.20
CG style diagonalization
ethr = 1.61E-06, avg # of iterations = 3.1
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.415687
magnetization : 3.026537 0.000000 0.000000
magnetization/charge: 0.471740 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.026537 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 15.27 secs
total energy = -55.69968207 Ry
Harris-Foulkes estimate = -55.69968413 Ry
estimated scf accuracy < 0.00004944 Ry
total magnetization = 3.14 -0.00 0.00 Bohr mag/cell
absolute magnetization = 3.14 Bohr mag/cell
iteration # 9 ecut= 25.00 Ry beta=0.20
CG style diagonalization
ethr = 6.18E-07, avg # of iterations = 3.1
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.414084
magnetization : 3.052573 0.000000 0.000000
magnetization/charge: 0.475917 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.052573 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 16.68 secs
total energy = -55.69966494 Ry
Harris-Foulkes estimate = -55.69968411 Ry
estimated scf accuracy < 0.00004283 Ry
total magnetization = 3.14 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 3.14 Bohr mag/cell
iteration # 10 ecut= 25.00 Ry beta=0.20
CG style diagonalization
ethr = 5.35E-07, avg # of iterations = 3.0
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.413260
magnetization : 3.054634 0.000000 -0.000000
magnetization/charge: 0.476300 0.000000 -0.000000
polar coord.: r, theta, phi [deg] : 3.054634 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 18.09 secs
total energy = -55.69968143 Ry
Harris-Foulkes estimate = -55.69968121 Ry
estimated scf accuracy < 0.00000670 Ry
total magnetization = 3.17 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 3.17 Bohr mag/cell
iteration # 11 ecut= 25.00 Ry beta=0.20
CG style diagonalization
ethr = 8.38E-08, avg # of iterations = 3.4
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.412609
magnetization : 3.063575 -0.000000 0.000000
magnetization/charge: 0.477742 -0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.063575 90.000000 -0.000000
==============================================================================
total cpu time spent up to now is 19.63 secs
total energy = -55.69967924 Ry
Harris-Foulkes estimate = -55.69968319 Ry
estimated scf accuracy < 0.00000577 Ry
total magnetization = 3.17 0.00 0.00 Bohr mag/cell
absolute magnetization = 3.17 Bohr mag/cell
iteration # 12 ecut= 25.00 Ry beta=0.20
CG style diagonalization
ethr = 7.22E-08, avg # of iterations = 3.5
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.412830
magnetization : 3.063646 0.000000 0.000000
magnetization/charge: 0.477737 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.063646 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 21.18 secs
End of self-consistent calculation
k = 0.0625 0.0625 0.0625 ( 141 PWs) bands (ev):
5.6976 6.4711 11.6765 11.6766 11.9033 13.4672 13.4672 14.6636
14.6636 14.9252 16.5274 16.5274 38.7457 38.7459 39.4537 39.4550
k = 0.0625 0.0625 0.1875 ( 148 PWs) bands (ev):
6.3625 7.1449 11.5800 11.6581 12.2019 13.1718 13.6062 14.5296
14.6017 15.2517 16.1621 16.6998 36.2587 37.2024 37.8445 38.7818
k = 0.0625 0.0625 0.3125 ( 152 PWs) bands (ev):
7.5614 8.3878 11.6155 11.6479 12.6202 12.6630 13.8651 14.4959
14.5188 15.5608 15.7130 16.9730 33.8660 35.0495 35.4791 36.6428
k = 0.0625 0.0625 0.4375 ( 156 PWs) bands (ev):
8.9393 9.9421 11.4563 11.8353 12.3093 13.1155 14.0825 14.4077
14.7050 15.2272 16.2726 17.3562 31.7402 32.7147 33.1542 34.0019
k = 0.0625 0.0625 0.5625 ( 148 PWs) bands (ev):
9.8487 10.8057 11.2897 12.1926 12.5745 13.2442 13.6117 15.0873
15.5264 15.8157 16.8407 18.2388 29.6278 30.1009 31.1487 31.4631
k = 0.0625 0.0625 0.6875 ( 146 PWs) bands (ev):
9.9291 10.1054 11.8332 12.4091 12.7218 13.1731 14.0655 15.6750
16.2005 17.3606 18.3359 20.1532 27.4631 27.7463 28.9140 29.0794
k = 0.0625 0.0625 0.8125 ( 144 PWs) bands (ev):
9.5649 9.5723 11.6856 11.7773 13.4296 13.8857 14.3750 16.5067
17.0641 17.7251 21.5117 22.9168 25.5705 25.8419 26.8448 27.0462
k = 0.0625 0.0625 0.9375 ( 143 PWs) bands (ev):
9.2744 9.2744 11.4413 11.4413 14.0738 14.4144 14.4145 17.3218
17.7659 17.7659 24.4156 24.4157 24.8000 25.5003 25.5003 25.8539
k = 0.0625 0.1875 0.1875 ( 151 PWs) bands (ev):
6.9744 7.7801 11.3172 11.5663 12.6769 13.2530 13.5292 14.2177
14.4045 15.7700 16.2896 16.6098 33.9647 35.1499 36.7273 37.6012
k = 0.0625 0.1875 0.3125 ( 152 PWs) bands (ev):
8.0236 8.9278 11.1736 11.5488 13.0272 13.2363 13.7493 14.0188
14.1908 16.0447 16.3833 16.8483 31.1769 32.5566 34.9136 35.9060
k = 0.0625 0.1875 0.4375 ( 153 PWs) bands (ev):
9.1038 10.3061 11.1866 11.5419 12.8514 13.6975 13.7932 14.1431
14.4641 15.8360 16.9217 17.3631 28.6263 30.1620 32.6050 33.8031
k = 0.1875-0.0625 0.0625 ( 148 PWs) bands (ev):
6.3625 7.1449 11.5800 11.6581 12.2019 13.1718 13.6062 14.5296
14.6017 15.2517 16.1621 16.6998 36.2586 37.2024 37.8445 38.7815
k = 0.3125-0.0625 0.0625 ( 152 PWs) bands (ev):
7.5614 8.3878 11.6155 11.6479 12.6203 12.6630 13.8650 14.4959
14.5188 15.5608 15.7130 16.9730 33.8660 35.0495 35.4792 36.6428
k = 0.4375-0.0625 0.0625 ( 156 PWs) bands (ev):
8.9393 9.9421 11.4563 11.8353 12.3093 13.1155 14.0825 14.4077
14.7050 15.2272 16.2725 17.3562 31.7402 32.7146 33.1541 34.0017
k = 0.5625-0.0625 0.0625 ( 148 PWs) bands (ev):
9.8487 10.8057 11.2897 12.1926 12.5745 13.2441 13.6117 15.0873
15.5264 15.8157 16.8407 18.2388 29.6278 30.1009 31.1487 31.4631
k = 0.6875-0.0625 0.0625 ( 146 PWs) bands (ev):
9.9291 10.1055 11.8332 12.4091 12.7218 13.1731 14.0655 15.6751
16.2005 17.3606 18.3358 20.1532 27.4631 27.7463 28.9139 29.0794
k = 0.8125-0.0625 0.0625 ( 144 PWs) bands (ev):
9.5649 9.5723 11.6856 11.7773 13.4296 13.8856 14.3751 16.5067
17.0641 17.7251 21.5118 22.9168 25.5705 25.8419 26.8448 27.0461
k = 0.1875 0.0625-0.1875 ( 151 PWs) bands (ev):
6.9744 7.7801 11.3173 11.5663 12.6769 13.2530 13.5292 14.2177
14.4045 15.7699 16.2896 16.6098 33.9645 35.1499 36.7272 37.6012
k = 0.1875 0.0625-0.3125 ( 152 PWs) bands (ev):
8.0236 8.9277 11.1736 11.5488 13.0271 13.2363 13.7493 14.0188
14.1908 16.0447 16.3832 16.8483 31.1769 32.5565 34.9136 35.9059
k = 0.3125-0.1875 0.0625 ( 152 PWs) bands (ev):
8.0237 8.9277 11.1736 11.5488 13.0272 13.2363 13.7493 14.0188
14.1908 16.0447 16.3832 16.8483 31.1769 32.5565 34.9137 35.9061
k = 0.1875 0.0625-0.4375 ( 153 PWs) bands (ev):
9.1038 10.3061 11.1866 11.5419 12.8514 13.6975 13.7932 14.1431
14.4641 15.8360 16.9217 17.3631 28.6263 30.1619 32.6050 33.8030
k = 0.4375-0.1875 0.0625 ( 153 PWs) bands (ev):
9.1038 10.3061 11.1866 11.5419 12.8514 13.6976 13.7932 14.1430
14.4641 15.8360 16.9217 17.3631 28.6263 30.1619 32.6049 33.8030
the Fermi energy is 14.6616 ev
! total energy = -55.69968348 Ry
Harris-Foulkes estimate = -55.69968299 Ry
estimated scf accuracy < 0.00000049 Ry
The total energy is the sum of the following terms:
one-electron contribution = 8.92863000 Ry
hartree contribution = 6.13499178 Ry
xc contribution = -26.12258076 Ry
ewald contribution = -44.64461207 Ry
smearing contrib. (-TS) = 0.00388757 Ry
total magnetization = 3.18 0.00 0.00 Bohr mag/cell
absolute magnetization = 3.18 Bohr mag/cell
convergence has been achieved in 12 iterations
Writing output data file pwscf.save
PWSCF : 21.31s CPU time, 24.16s wall time
init_run : 1.89s CPU
electrons : 19.02s CPU
electrons : 19.02s CPU
c_bands : 14.38s CPU ( 12 calls, 1.198 s avg)
sum_band : 3.31s CPU ( 12 calls, 0.276 s avg)
v_of_rho : 0.39s CPU ( 13 calls, 0.030 s avg)
v_h : 0.02s CPU ( 13 calls, 0.001 s avg)
v_xc : 0.37s CPU ( 13 calls, 0.028 s avg)
newd : 0.60s CPU ( 13 calls, 0.046 s avg)
mix_rho : 0.02s CPU ( 12 calls, 0.002 s avg)
c_bands : 14.38s CPU ( 12 calls, 1.198 s avg)
init_us_2 : 0.12s CPU ( 550 calls, 0.000 s avg)
ccgdiagg : 10.83s CPU ( 264 calls, 0.041 s avg)
sum_band : 3.31s CPU ( 12 calls, 0.276 s avg)
becsum : 0.05s CPU ( 264 calls, 0.000 s avg)
addusdens : 0.98s CPU ( 12 calls, 0.082 s avg)
wfcrot1 : 3.80s CPU ( 264 calls, 0.014 s avg)
h_1psi : 11.87s CPU ( 15326 calls, 0.001 s avg)
s_1psi : 1.31s CPU ( 11102 calls, 0.000 s avg)
h_1psi : 11.87s CPU ( 15326 calls, 0.001 s avg)
init : 0.99s CPU ( 15326 calls, 0.000 s avg)
firstfft : 4.21s CPU ( 15326 calls, 0.000 s avg)
secondfft : 3.51s CPU ( 15326 calls, 0.000 s avg)
add_vuspsi : 0.83s CPU ( 15326 calls, 0.000 s avg)
General routines
ccalbec : 1.71s CPU ( 26692 calls, 0.000 s avg)
cft3 : 0.34s CPU ( 315 calls, 0.001 s avg)
cft3s : 7.33s CPU ( 69852 calls, 0.000 s avg)
interpolate : 0.14s CPU ( 100 calls, 0.001 s avg)
davcio : 0.01s CPU ( 814 calls, 0.000 s avg)