mirror of https://gitlab.com/QEF/q-e.git
1179 lines
52 KiB
Plaintext
1179 lines
52 KiB
Plaintext
|
|
Program PWSCF v.4.3b starts on 25Mar2011 at 7:45:54
|
|
|
|
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/wiki/index.php/Citing_Quantum-ESPRESSO
|
|
|
|
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...
|
|
file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
|
|
|
|
Stick Mesh
|
|
----------
|
|
nst = 307, nstw = 55, nsts = 155
|
|
n.st n.stw n.sts n.g n.gw n.gs
|
|
min 307 55 155 3367 249 1205
|
|
max 307 55 155 3367 249 1205
|
|
307 55 155 3367 249 1205
|
|
|
|
Generating pointlists ...
|
|
new r_m : 0.3572 (a_0 units) 1.8637 (a.u.) for type 1
|
|
|
|
|
|
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-09
|
|
mixing beta = 0.3000
|
|
number of iterations used = 8 plain mixing
|
|
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
|
EXX-fraction = 0.00
|
|
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
|
|
MD5 check sum: 2e083728ad07023434bc1cc596eb954d
|
|
Pseudo is Ultrasoft + core correction, Zval = 8.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
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)
|
|
|
|
2 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= 32 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
|
|
cart. coord. in units 2pi/a_0
|
|
k( 1) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500
|
|
k( 2) = ( 0.0000000 -0.2500000 0.5000000), wk = 0.0312500
|
|
k( 3) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0312500
|
|
k( 4) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0312500
|
|
k( 5) = ( 0.5000000 -0.5000000 0.2500000), wk = 0.0312500
|
|
k( 6) = ( 0.0000000 0.0000000 0.7500000), wk = 0.0312500
|
|
k( 7) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500
|
|
k( 8) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500
|
|
k( 9) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0312500
|
|
k( 10) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0312500
|
|
k( 11) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500
|
|
k( 12) = ( 0.5000000 0.2500000 0.0000000), wk = 0.0312500
|
|
k( 13) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500
|
|
k( 14) = ( 0.0000000 0.5000000 -0.2500000), wk = 0.0312500
|
|
k( 15) = ( 0.0000000 0.5000000 0.2500000), wk = 0.0312500
|
|
k( 16) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0312500
|
|
k( 17) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0312500
|
|
k( 18) = ( 0.5000000 0.0000000 -0.2500000), wk = 0.0312500
|
|
k( 19) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0312500
|
|
k( 20) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500
|
|
k( 21) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0312500
|
|
k( 22) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500
|
|
k( 23) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0312500
|
|
k( 24) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.0312500
|
|
k( 25) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.0312500
|
|
k( 26) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0312500
|
|
k( 27) = ( 0.2500000 0.5000000 0.5000000), wk = 0.0312500
|
|
k( 28) = ( -0.2500000 0.5000000 -0.5000000), wk = 0.0312500
|
|
k( 29) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500
|
|
k( 30) = ( -0.5000000 -0.2500000 0.5000000), wk = 0.0312500
|
|
k( 31) = ( 0.7500000 0.0000000 0.0000000), wk = 0.0312500
|
|
k( 32) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0312500
|
|
|
|
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 ( 318, 16)
|
|
NL pseudopotentials 0.04 Mb ( 159, 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
|
|
Auxiliary wavefunctions 0.31 Mb ( 318, 64)
|
|
Each subspace H/S matrix 0.06 Mb ( 64, 64)
|
|
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
|
|
External magnetic field: -1.40219 -1.85888 -2.32843
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.664635
|
|
magnetization : 1.418059 1.881828 2.356304
|
|
magnetization/charge: 0.212774 0.282360 0.353553
|
|
polar coord.: r, theta, phi [deg] : 3.332318 45.000000 53.000000
|
|
|
|
==============================================================================
|
|
Starting wfc are 12 atomic + 4 random wfc
|
|
|
|
total cpu time spent up to now is 0.71 secs
|
|
|
|
per-process dynamical memory: 8.9 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 13.8
|
|
External magnetic field: 0.13056 0.17370 0.21696
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.446359
|
|
magnetization : 0.234110 0.311683 0.390180
|
|
magnetization/charge: 0.036317 0.048350 0.060527
|
|
polar coord.: r, theta, phi [deg] : 0.551538 44.972956 53.089266
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 2.33 secs
|
|
|
|
total energy = -49.81719842 Ry
|
|
Harris-Foulkes estimate = -91.11127859 Ry
|
|
estimated scf accuracy < 2.17499733 Ry
|
|
|
|
total magnetization = -3.41 -4.52 -5.66 Bohr mag/cell
|
|
absolute magnetization = 8.00 Bohr mag/cell
|
|
Magnetic field = 0.1305631 0.1736956 0.2169555 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 6.4
|
|
External magnetic field: -0.20589 -0.27371 -0.34184
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.429165
|
|
magnetization : 0.514219 0.684341 0.855520
|
|
magnetization/charge: 0.079982 0.106443 0.133069
|
|
polar coord.: r, theta, phi [deg] : 1.210230 45.016233 53.078564
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 3.39 secs
|
|
|
|
total energy = -54.06914925 Ry
|
|
Harris-Foulkes estimate = -56.28645457 Ry
|
|
estimated scf accuracy < 0.19951793 Ry
|
|
|
|
total magnetization = 1.60 2.13 2.66 Bohr mag/cell
|
|
absolute magnetization = 3.77 Bohr mag/cell
|
|
Magnetic field = -0.2058912 -0.2737109 -0.3418413 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.49E-03, avg # of iterations = 4.6
|
|
External magnetic field: 0.07343 0.09771 0.12206
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.407114
|
|
magnetization : 0.264599 0.352501 0.440964
|
|
magnetization/charge: 0.041298 0.055017 0.068824
|
|
polar coord.: r, theta, phi [deg] : 0.623473 44.986775 53.106828
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 4.27 secs
|
|
|
|
total energy = -53.83961407 Ry
|
|
Harris-Foulkes estimate = -57.46785425 Ry
|
|
estimated scf accuracy < 0.65781043 Ry
|
|
|
|
total magnetization = -1.99 -2.64 -3.30 Bohr mag/cell
|
|
absolute magnetization = 4.67 Bohr mag/cell
|
|
Magnetic field = 0.0734254 0.0977135 0.1220605 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.49E-03, avg # of iterations = 1.1
|
|
External magnetic field: -0.00170 -0.00227 -0.00286
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412627
|
|
magnetization : 0.330583 0.440363 0.550686
|
|
magnetization/charge: 0.051552 0.068671 0.085875
|
|
polar coord.: r, theta, phi [deg] : 0.778756 44.997596 53.104226
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 4.73 secs
|
|
|
|
total energy = -55.41631842 Ry
|
|
Harris-Foulkes estimate = -55.87270614 Ry
|
|
estimated scf accuracy < 0.14273868 Ry
|
|
|
|
total magnetization = 1.36 1.81 2.26 Bohr mag/cell
|
|
absolute magnetization = 3.19 Bohr mag/cell
|
|
Magnetic field = -0.0017029 -0.0022734 -0.0028561 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 5 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.78E-03, avg # of iterations = 1.0
|
|
External magnetic field: 0.00018 0.00025 0.00030
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.411859
|
|
magnetization : 0.328654 0.437792 0.547462
|
|
magnetization/charge: 0.051257 0.068278 0.085383
|
|
polar coord.: r, theta, phi [deg] : 0.774203 44.998111 53.104084
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 5.18 secs
|
|
|
|
total energy = -55.54600526 Ry
|
|
Harris-Foulkes estimate = -55.54495957 Ry
|
|
estimated scf accuracy < 0.00269714 Ry
|
|
|
|
total magnetization = 0.41 0.54 0.68 Bohr mag/cell
|
|
absolute magnetization = 0.99 Bohr mag/cell
|
|
Magnetic field = 0.0001828 0.0002494 0.0003005 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 6 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.37E-05, avg # of iterations = 4.4
|
|
External magnetic field: -0.03679 -0.04793 -0.05955
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.417589
|
|
magnetization : 0.353383 0.469731 0.587068
|
|
magnetization/charge: 0.055065 0.073194 0.091478
|
|
polar coord.: r, theta, phi [deg] : 0.830768 45.036438 53.045463
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 5.85 secs
|
|
|
|
total energy = -55.52131512 Ry
|
|
Harris-Foulkes estimate = -55.54670384 Ry
|
|
estimated scf accuracy < 0.00468207 Ry
|
|
|
|
total magnetization = 0.47 0.62 0.77 Bohr mag/cell
|
|
absolute magnetization = 1.12 Bohr mag/cell
|
|
Magnetic field = -0.0367887 -0.0479304 -0.0595532 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 7 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.37E-05, avg # of iterations = 1.6
|
|
External magnetic field: -0.03764 -0.04948 -0.06163
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.417726
|
|
magnetization : 0.352726 0.469270 0.586622
|
|
magnetization/charge: 0.054961 0.073121 0.091407
|
|
polar coord.: r, theta, phi [deg] : 0.829913 45.020994 53.069705
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 6.34 secs
|
|
|
|
total energy = -55.65322494 Ry
|
|
Harris-Foulkes estimate = -55.64638115 Ry
|
|
estimated scf accuracy < 0.15316408 Ry
|
|
|
|
total magnetization = -0.72 -0.93 -1.16 Bohr mag/cell
|
|
absolute magnetization = 1.65 Bohr mag/cell
|
|
Magnetic field = -0.0376400 -0.0494799 -0.0616256 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 8 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.37E-05, avg # of iterations = 1.5
|
|
External magnetic field: -0.03952 -0.04999 -0.06161
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.417781
|
|
magnetization : 0.353514 0.468445 0.584973
|
|
magnetization/charge: 0.055084 0.072992 0.091149
|
|
polar coord.: r, theta, phi [deg] : 0.828617 45.092595 52.959759
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 6.82 secs
|
|
|
|
total energy = -55.65613461 Ry
|
|
Harris-Foulkes estimate = -55.65329192 Ry
|
|
estimated scf accuracy < 0.15844683 Ry
|
|
|
|
total magnetization = -0.73 -0.96 -1.19 Bohr mag/cell
|
|
absolute magnetization = 1.70 Bohr mag/cell
|
|
Magnetic field = -0.0395191 -0.0499928 -0.0616137 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 9 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.37E-05, avg # of iterations = 2.0
|
|
External magnetic field: -0.07154 -0.09400 -0.11704
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.424346
|
|
magnetization : 0.332309 0.441753 0.552006
|
|
magnetization/charge: 0.051727 0.068762 0.085924
|
|
polar coord.: r, theta, phi [deg] : 0.781208 45.040569 53.047634
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 7.33 secs
|
|
|
|
total energy = -55.86918235 Ry
|
|
Harris-Foulkes estimate = -55.65618287 Ry
|
|
estimated scf accuracy < 0.16055203 Ry
|
|
|
|
total magnetization = -0.78 -0.96 -1.18 Bohr mag/cell
|
|
absolute magnetization = 1.71 Bohr mag/cell
|
|
Magnetic field = -0.0715409 -0.0940001 -0.1170410 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 10 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.37E-05, avg # of iterations = 1.7
|
|
External magnetic field: -0.00267 -0.00356 -0.00447
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.416069
|
|
magnetization : 0.309664 0.412615 0.516018
|
|
magnetization/charge: 0.048264 0.064310 0.080426
|
|
polar coord.: r, theta, phi [deg] : 0.729669 44.992898 53.112121
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 7.81 secs
|
|
|
|
total energy = -55.27821106 Ry
|
|
Harris-Foulkes estimate = -55.92610569 Ry
|
|
estimated scf accuracy < 0.34895371 Ry
|
|
|
|
total magnetization = -1.39 -1.82 -2.26 Bohr mag/cell
|
|
absolute magnetization = 3.22 Bohr mag/cell
|
|
Magnetic field = -0.0026686 -0.0035650 -0.0044662 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 11 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.37E-05, avg # of iterations = 1.2
|
|
External magnetic field: 0.02313 0.03101 0.03870
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.420424
|
|
magnetization : 0.234181 0.312007 0.390228
|
|
magnetization/charge: 0.036474 0.048596 0.060779
|
|
polar coord.: r, theta, phi [deg] : 0.551785 44.991664 53.109498
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 8.27 secs
|
|
|
|
total energy = -55.55076118 Ry
|
|
Harris-Foulkes estimate = -55.54455976 Ry
|
|
estimated scf accuracy < 0.00238256 Ry
|
|
|
|
total magnetization = 0.34 0.45 0.57 Bohr mag/cell
|
|
absolute magnetization = 0.83 Bohr mag/cell
|
|
Magnetic field = 0.0231299 0.0310069 0.0387021 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 12 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.98E-05, avg # of iterations = 1.4
|
|
External magnetic field: 0.02685 0.03558 0.04472
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.421618
|
|
magnetization : 0.238092 0.317519 0.396847
|
|
magnetization/charge: 0.037077 0.049445 0.061799
|
|
polar coord.: r, theta, phi [deg] : 0.561244 45.001701 53.135540
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 8.74 secs
|
|
|
|
total energy = -55.59907053 Ry
|
|
Harris-Foulkes estimate = -55.58730232 Ry
|
|
estimated scf accuracy < 0.05335077 Ry
|
|
|
|
total magnetization = 0.82 1.09 1.36 Bohr mag/cell
|
|
absolute magnetization = 1.93 Bohr mag/cell
|
|
Magnetic field = 0.0268471 0.0355772 0.0447198 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 13 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.98E-05, avg # of iterations = 1.0
|
|
External magnetic field: -0.00483 -0.01315 -0.00769
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.398696
|
|
magnetization : 0.299339 0.405419 0.498605
|
|
magnetization/charge: 0.046781 0.063360 0.077923
|
|
polar coord.: r, theta, phi [deg] : 0.708926 45.305634 53.559873
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 9.20 secs
|
|
|
|
total energy = -55.50151627 Ry
|
|
Harris-Foulkes estimate = -55.59960381 Ry
|
|
estimated scf accuracy < 0.06121387 Ry
|
|
|
|
total magnetization = 0.87 1.16 1.45 Bohr mag/cell
|
|
absolute magnetization = 2.05 Bohr mag/cell
|
|
Magnetic field = -0.0048327 -0.0131527 -0.0076869 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 14 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.98E-05, avg # of iterations = 4.5
|
|
External magnetic field: -0.01355 -0.00193 -0.02473
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.388987
|
|
magnetization : 0.327510 0.421314 0.548137
|
|
magnetization/charge: 0.051262 0.065944 0.085794
|
|
polar coord.: r, theta, phi [deg] : 0.764999 44.232072 52.140160
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 9.87 secs
|
|
|
|
total energy = -55.54402030 Ry
|
|
Harris-Foulkes estimate = -55.54629524 Ry
|
|
estimated scf accuracy < 0.00348306 Ry
|
|
|
|
total magnetization = 0.28 0.12 0.48 Bohr mag/cell
|
|
absolute magnetization = 0.62 Bohr mag/cell
|
|
Magnetic field = -0.0135492 -0.0019294 -0.0247303 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 15 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.98E-05, avg # of iterations = 3.5
|
|
External magnetic field: -0.00845 -0.01090 -0.01381
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.402992
|
|
magnetization : 0.308075 0.410611 0.513295
|
|
magnetization/charge: 0.048114 0.064128 0.080165
|
|
polar coord.: r, theta, phi [deg] : 0.725936 45.002169 53.119680
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 10.44 secs
|
|
|
|
total energy = -55.54203383 Ry
|
|
Harris-Foulkes estimate = -55.55253373 Ry
|
|
estimated scf accuracy < 0.02036927 Ry
|
|
|
|
total magnetization = 0.01 0.62 -0.06 Bohr mag/cell
|
|
absolute magnetization = 0.71 Bohr mag/cell
|
|
Magnetic field = -0.0084467 -0.0108952 -0.0138118 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 16 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.98E-05, avg # of iterations = 3.9
|
|
External magnetic field: 0.00089 0.00115 0.00147
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.407166
|
|
magnetization : 0.295224 0.393804 0.492153
|
|
magnetization/charge: 0.046077 0.061463 0.076813
|
|
polar coord.: r, theta, phi [deg] : 0.696027 45.001448 53.142113
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 11.07 secs
|
|
|
|
total energy = -55.53935247 Ry
|
|
Harris-Foulkes estimate = -55.54667242 Ry
|
|
estimated scf accuracy < 0.00334805 Ry
|
|
|
|
total magnetization = 0.15 0.22 0.26 Bohr mag/cell
|
|
absolute magnetization = 0.44 Bohr mag/cell
|
|
Magnetic field = 0.0008882 0.0011456 0.0014739 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 17 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.98E-05, avg # of iterations = 1.0
|
|
External magnetic field: 0.00110 -0.00206 -0.00389
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.405905
|
|
magnetization : 0.297714 0.400363 0.501687
|
|
magnetization/charge: 0.046475 0.062499 0.078316
|
|
polar coord.: r, theta, phi [deg] : 0.707541 44.841701 53.365124
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 11.53 secs
|
|
|
|
total energy = -55.54493690 Ry
|
|
Harris-Foulkes estimate = -55.54664929 Ry
|
|
estimated scf accuracy < 0.00457263 Ry
|
|
|
|
total magnetization = 0.46 0.61 0.76 Bohr mag/cell
|
|
absolute magnetization = 1.09 Bohr mag/cell
|
|
Magnetic field = 0.0011016 -0.0020617 -0.0038890 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 18 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.98E-05, avg # of iterations = 1.0
|
|
External magnetic field: 0.00570 0.00759 0.00958
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.409892
|
|
magnetization : 0.292112 0.389338 0.486564
|
|
magnetization/charge: 0.045572 0.060740 0.075908
|
|
polar coord.: r, theta, phi [deg] : 0.688228 45.010211 53.119869
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 11.98 secs
|
|
|
|
total energy = -55.54826961 Ry
|
|
Harris-Foulkes estimate = -55.54547871 Ry
|
|
estimated scf accuracy < 0.00206186 Ry
|
|
|
|
total magnetization = 0.48 0.51 0.60 Bohr mag/cell
|
|
absolute magnetization = 0.94 Bohr mag/cell
|
|
Magnetic field = 0.0057049 0.0075896 0.0095839 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 19 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.58E-05, avg # of iterations = 1.0
|
|
External magnetic field: 0.00585 0.00740 0.00994
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.411506
|
|
magnetization : 0.290731 0.387885 0.484240
|
|
magnetization/charge: 0.045345 0.060498 0.075527
|
|
polar coord.: r, theta, phi [deg] : 0.685177 45.029953 53.147369
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 12.44 secs
|
|
|
|
total energy = -55.55235699 Ry
|
|
Harris-Foulkes estimate = -55.55229101 Ry
|
|
estimated scf accuracy < 0.01362235 Ry
|
|
|
|
total magnetization = 0.58 0.78 0.97 Bohr mag/cell
|
|
absolute magnetization = 1.38 Bohr mag/cell
|
|
Magnetic field = 0.0058546 0.0074043 0.0099367 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 20 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.58E-05, avg # of iterations = 1.0
|
|
External magnetic field: -0.00400 -0.00517 -0.00646
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.409333
|
|
magnetization : 0.311207 0.414581 0.518097
|
|
magnetization/charge: 0.048555 0.064684 0.080835
|
|
polar coord.: r, theta, phi [deg] : 0.732906 45.016148 53.106137
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 12.89 secs
|
|
|
|
total energy = -55.53888593 Ry
|
|
Harris-Foulkes estimate = -55.55236500 Ry
|
|
estimated scf accuracy < 0.01371306 Ry
|
|
|
|
total magnetization = 0.59 0.77 0.98 Bohr mag/cell
|
|
absolute magnetization = 1.38 Bohr mag/cell
|
|
Magnetic field = -0.0039978 -0.0051670 -0.0064579 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 21 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.58E-05, avg # of iterations = 1.0
|
|
External magnetic field: -0.00296 -0.00379 -0.00470
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.409512
|
|
magnetization : 0.308289 0.410728 0.513276
|
|
magnetization/charge: 0.048099 0.064081 0.080080
|
|
polar coord.: r, theta, phi [deg] : 0.726080 45.015607 53.108394
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 13.35 secs
|
|
|
|
total energy = -55.54492500 Ry
|
|
Harris-Foulkes estimate = -55.54483152 Ry
|
|
estimated scf accuracy < 0.00019850 Ry
|
|
|
|
total magnetization = 0.32 0.43 0.54 Bohr mag/cell
|
|
absolute magnetization = 0.80 Bohr mag/cell
|
|
Magnetic field = -0.0029575 -0.0037874 -0.0047024 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 22 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.48E-06, avg # of iterations = 1.0
|
|
External magnetic field: -0.00293 -0.00371 -0.00470
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.409628
|
|
magnetization : 0.309366 0.412139 0.515124
|
|
magnetization/charge: 0.048266 0.064300 0.080367
|
|
polar coord.: r, theta, phi [deg] : 0.728641 45.011461 53.106845
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 13.80 secs
|
|
|
|
total energy = -55.54500465 Ry
|
|
Harris-Foulkes estimate = -55.54500789 Ry
|
|
estimated scf accuracy < 0.00058542 Ry
|
|
|
|
total magnetization = 0.35 0.48 0.60 Bohr mag/cell
|
|
absolute magnetization = 0.87 Bohr mag/cell
|
|
Magnetic field = -0.0029305 -0.0037070 -0.0047014 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 23 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.48E-06, avg # of iterations = 1.0
|
|
External magnetic field: -0.00563 -0.00754 -0.00921
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.411388
|
|
magnetization : 0.314561 0.419369 0.523848
|
|
magnetization/charge: 0.049063 0.065410 0.081706
|
|
polar coord.: r, theta, phi [deg] : 0.741104 45.020967 53.127150
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 14.27 secs
|
|
|
|
total energy = -55.54429202 Ry
|
|
Harris-Foulkes estimate = -55.54500688 Ry
|
|
estimated scf accuracy < 0.00052552 Ry
|
|
|
|
total magnetization = 0.36 0.48 0.60 Bohr mag/cell
|
|
absolute magnetization = 0.88 Bohr mag/cell
|
|
Magnetic field = -0.0056344 -0.0075448 -0.0092136 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 24 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.48E-06, avg # of iterations = 1.0
|
|
External magnetic field: -0.00649 -0.00851 -0.01073
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412476
|
|
magnetization : 0.316430 0.421778 0.527168
|
|
magnetization/charge: 0.049346 0.065775 0.082210
|
|
polar coord.: r, theta, phi [deg] : 0.745608 45.006109 53.121685
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 14.72 secs
|
|
|
|
total energy = -55.54506698 Ry
|
|
Harris-Foulkes estimate = -55.54489815 Ry
|
|
estimated scf accuracy < 0.00019876 Ry
|
|
|
|
total magnetization = 0.27 0.36 0.46 Bohr mag/cell
|
|
absolute magnetization = 0.69 Bohr mag/cell
|
|
Magnetic field = -0.0064888 -0.0085080 -0.0107305 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 25 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.48E-06, avg # of iterations = 1.0
|
|
External magnetic field: -0.00476 -0.00674 -0.00778
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412103
|
|
magnetization : 0.312685 0.417272 0.520886
|
|
magnetization/charge: 0.048765 0.065076 0.081235
|
|
polar coord.: r, theta, phi [deg] : 0.737028 45.029827 53.153792
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 15.17 secs
|
|
|
|
total energy = -55.54458576 Ry
|
|
Harris-Foulkes estimate = -55.54512426 Ry
|
|
estimated scf accuracy < 0.00062690 Ry
|
|
|
|
total magnetization = 0.24 0.33 0.41 Bohr mag/cell
|
|
absolute magnetization = 0.64 Bohr mag/cell
|
|
Magnetic field = -0.0047561 -0.0067388 -0.0077840 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 26 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.48E-06, avg # of iterations = 1.0
|
|
External magnetic field: -0.00429 -0.00595 -0.00748
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412277
|
|
magnetization : 0.312244 0.416546 0.520666
|
|
magnetization/charge: 0.048695 0.064961 0.081198
|
|
polar coord.: r, theta, phi [deg] : 0.736275 44.995455 53.144706
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 15.63 secs
|
|
|
|
total energy = -55.54476837 Ry
|
|
Harris-Foulkes estimate = -55.54479904 Ry
|
|
estimated scf accuracy < 0.00001947 Ry
|
|
|
|
total magnetization = 0.30 0.38 0.50 Bohr mag/cell
|
|
absolute magnetization = 0.74 Bohr mag/cell
|
|
Magnetic field = -0.0042870 -0.0059525 -0.0074753 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 27 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.43E-07, avg # of iterations = 1.0
|
|
External magnetic field: -0.00455 -0.00602 -0.00745
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412277
|
|
magnetization : 0.312505 0.416619 0.520652
|
|
magnetization/charge: 0.048735 0.064972 0.081196
|
|
polar coord.: r, theta, phi [deg] : 0.736417 45.008048 53.126517
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 16.08 secs
|
|
|
|
total energy = -55.54478182 Ry
|
|
Harris-Foulkes estimate = -55.54478302 Ry
|
|
estimated scf accuracy < 0.00000367 Ry
|
|
|
|
total magnetization = 0.31 0.41 0.51 Bohr mag/cell
|
|
absolute magnetization = 0.77 Bohr mag/cell
|
|
Magnetic field = -0.0045542 -0.0060208 -0.0074536 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 28 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.59E-08, avg # of iterations = 1.0
|
|
External magnetic field: -0.00504 -0.00674 -0.00840
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412419
|
|
magnetization : 0.313451 0.417968 0.522414
|
|
magnetization/charge: 0.048882 0.065181 0.081469
|
|
polar coord.: r, theta, phi [deg] : 0.738827 45.001720 53.132350
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 16.54 secs
|
|
|
|
total energy = -55.54479316 Ry
|
|
Harris-Foulkes estimate = -55.54478314 Ry
|
|
estimated scf accuracy < 0.00000108 Ry
|
|
|
|
total magnetization = 0.30 0.41 0.51 Bohr mag/cell
|
|
absolute magnetization = 0.76 Bohr mag/cell
|
|
Magnetic field = -0.0050376 -0.0067355 -0.0084001 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 29 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.35E-08, avg # of iterations = 1.1
|
|
External magnetic field: -0.00450 -0.00600 -0.00750
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412180
|
|
magnetization : 0.312242 0.416336 0.520413
|
|
magnetization/charge: 0.048695 0.064929 0.081160
|
|
polar coord.: r, theta, phi [deg] : 0.735976 45.000047 53.130941
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 17.00 secs
|
|
|
|
total energy = -55.54475925 Ry
|
|
Harris-Foulkes estimate = -55.54481721 Ry
|
|
estimated scf accuracy < 0.00004242 Ry
|
|
|
|
total magnetization = 0.29 0.38 0.48 Bohr mag/cell
|
|
absolute magnetization = 0.73 Bohr mag/cell
|
|
Magnetic field = -0.0044955 -0.0059994 -0.0074961 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 30 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.35E-08, avg # of iterations = 1.2
|
|
External magnetic field: -0.00454 -0.00606 -0.00757
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412160
|
|
magnetization : 0.312303 0.416412 0.520505
|
|
magnetization/charge: 0.048705 0.064941 0.081175
|
|
polar coord.: r, theta, phi [deg] : 0.736110 45.000352 53.130650
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 17.46 secs
|
|
|
|
total energy = -55.54478368 Ry
|
|
Harris-Foulkes estimate = -55.54478296 Ry
|
|
estimated scf accuracy < 0.00000047 Ry
|
|
|
|
total magnetization = 0.31 0.41 0.51 Bohr mag/cell
|
|
absolute magnetization = 0.76 Bohr mag/cell
|
|
Magnetic field = -0.0045392 -0.0060569 -0.0075656 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 31 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.85E-09, avg # of iterations = 1.0
|
|
External magnetic field: -0.00455 -0.00607 -0.00758
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412137
|
|
magnetization : 0.312333 0.416446 0.520551
|
|
magnetization/charge: 0.048710 0.064947 0.081182
|
|
polar coord.: r, theta, phi [deg] : 0.736174 45.000324 53.130299
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 17.91 secs
|
|
|
|
total energy = -55.54478407 Ry
|
|
Harris-Foulkes estimate = -55.54478383 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
total magnetization = 0.30 0.41 0.51 Bohr mag/cell
|
|
absolute magnetization = 0.76 Bohr mag/cell
|
|
Magnetic field = -0.0045504 -0.0060689 -0.0075824 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
iteration # 32 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.73E-10, avg # of iterations = 3.7
|
|
External magnetic field: -0.00451 -0.00596 -0.00758
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 6.412140
|
|
magnetization : 0.312297 0.416342 0.520546
|
|
magnetization/charge: 0.048704 0.064930 0.081181
|
|
polar coord.: r, theta, phi [deg] : 0.736096 44.994846 53.126565
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 18.53 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.2500 ( 148 PWs) bands (ev):
|
|
|
|
7.0426 7.2421 12.7594 12.7594 13.0874 13.0874 13.1316 13.4838
|
|
13.7020 14.2562 14.6496 15.2721 36.1707 36.3037 38.5017 38.5020
|
|
|
|
k = 0.0000-0.2500 0.5000 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1070 12.0741 12.3670 12.4515 12.7149 14.0060 14.4647
|
|
15.2627 15.6866 15.9320 16.3129 26.5053 26.5553 33.9090 34.1124
|
|
|
|
k =-0.2500 0.2500 0.2500 ( 159 PWs) bands (ev):
|
|
|
|
9.2499 9.4066 11.8380 11.8380 12.1231 12.1231 14.3919 14.3919
|
|
14.9862 14.9863 15.4337 15.7935 31.7725 31.7725 31.8291 31.8291
|
|
|
|
k =-0.2500 0.7500-0.2500 ( 146 PWs) bands (ev):
|
|
|
|
11.3565 11.3565 11.6389 11.6389 11.8381 12.0833 14.8007 14.8007
|
|
15.2401 15.2401 22.6998 22.6998 22.7908 22.7908 25.2067 25.2215
|
|
|
|
k = 0.5000-0.5000 0.2500 ( 150 PWs) bands (ev):
|
|
|
|
10.5873 10.7503 11.3661 11.6097 12.9468 13.0622 14.5329 14.6520
|
|
15.1121 15.2882 19.4975 19.6164 23.3529 23.4708 29.5318 29.5953
|
|
|
|
k = 0.0000 0.0000 0.7500 ( 144 PWs) bands (ev):
|
|
|
|
10.4085 10.5101 10.6722 10.8527 14.5280 14.5280 14.8951 14.8952
|
|
15.1234 15.5460 20.2842 20.3238 27.6811 27.6811 27.7979 27.7979
|
|
|
|
k = 0.2500 0.0000 0.0000 ( 148 PWs) bands (ev):
|
|
|
|
7.0426 7.2421 12.7594 12.7594 13.0874 13.0874 13.1316 13.4838
|
|
13.7020 14.2562 14.6496 15.2721 36.1707 36.3037 38.5016 38.5017
|
|
|
|
k = 0.0000 0.2500 0.0000 ( 148 PWs) bands (ev):
|
|
|
|
7.0426 7.2421 12.7594 12.7594 13.0874 13.0874 13.1316 13.4838
|
|
13.7020 14.2562 14.6496 15.2721 36.1707 36.3037 38.5016 38.5016
|
|
|
|
k = 0.0000-0.2500-0.5000 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1070 12.0741 12.3670 12.4515 12.7149 14.0060 14.4647
|
|
15.2627 15.6866 15.9320 16.3129 26.5053 26.5553 33.9090 34.1124
|
|
|
|
k =-0.2500 0.0000-0.5000 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1070 12.0741 12.3670 12.4515 12.7149 14.0060 14.4647
|
|
15.2627 15.6866 15.9320 16.3129 26.5053 26.5553 33.9090 34.1124
|
|
|
|
k = 0.2500 0.0000-0.5000 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1070 12.0741 12.3670 12.4515 12.7149 14.0060 14.4647
|
|
15.2627 15.6866 15.9320 16.3129 26.5053 26.5553 33.9090 34.1124
|
|
|
|
k = 0.5000 0.2500 0.0000 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1070 12.0741 12.3670 12.4515 12.7149 14.0060 14.4647
|
|
15.2627 15.6866 15.9320 16.3129 26.5053 26.5553 33.9090 34.1124
|
|
|
|
k =-0.5000 0.2500 0.0000 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1070 12.0741 12.3670 12.4515 12.7149 14.0060 14.4647
|
|
15.2627 15.6866 15.9320 16.3129 26.5053 26.5553 33.9091 34.1123
|
|
|
|
k = 0.0000 0.5000-0.2500 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1070 12.0741 12.3670 12.4515 12.7149 14.0060 14.4647
|
|
15.2627 15.6866 15.9320 16.3129 26.5053 26.5553 33.9090 34.1124
|
|
|
|
k = 0.0000 0.5000 0.2500 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1070 12.0741 12.3670 12.4515 12.7149 14.0060 14.4647
|
|
15.2627 15.6866 15.9320 16.3129 26.5053 26.5553 33.9090 34.1124
|
|
|
|
k =-0.2500 0.5000 0.0000 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1070 12.0741 12.3670 12.4515 12.7149 14.0060 14.4647
|
|
15.2627 15.6866 15.9320 16.3129 26.5053 26.5553 33.9090 34.1124
|
|
|
|
k = 0.2500 0.5000 0.0000 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1070 12.0741 12.3670 12.4515 12.7149 14.0060 14.4647
|
|
15.2627 15.6866 15.9320 16.3129 26.5053 26.5553 33.9090 34.1124
|
|
|
|
k = 0.5000 0.0000-0.2500 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1070 12.0741 12.3670 12.4515 12.7149 14.0060 14.4647
|
|
15.2627 15.6866 15.9320 16.3129 26.5053 26.5553 33.9090 34.1124
|
|
|
|
k = 0.5000 0.0000 0.2500 ( 151 PWs) bands (ev):
|
|
|
|
10.0424 10.1070 12.0741 12.3670 12.4515 12.7149 14.0060 14.4647
|
|
15.2627 15.6866 15.9320 16.3129 26.5053 26.5553 33.9090 34.1124
|
|
|
|
k = 0.2500 0.2500-0.2500 ( 159 PWs) bands (ev):
|
|
|
|
9.2499 9.4066 11.8380 11.8380 12.1231 12.1231 14.3919 14.3919
|
|
14.9862 14.9863 15.4337 15.7935 31.7725 31.7725 31.8291 31.8291
|
|
|
|
k =-0.2500-0.2500-0.2500 ( 159 PWs) bands (ev):
|
|
|
|
9.2499 9.4066 11.8380 11.8380 12.1231 12.1231 14.3919 14.3919
|
|
14.9862 14.9863 15.4337 15.7935 31.7725 31.7725 31.8291 31.8291
|
|
|
|
k =-0.2500 0.2500-0.2500 ( 159 PWs) bands (ev):
|
|
|
|
9.2499 9.4066 11.8380 11.8380 12.1231 12.1231 14.3919 14.3919
|
|
14.9862 14.9863 15.4337 15.7935 31.7725 31.7725 31.8291 31.8291
|
|
|
|
k = 0.2500 0.7500 0.2500 ( 146 PWs) bands (ev):
|
|
|
|
11.3565 11.3565 11.6389 11.6389 11.8381 12.0833 14.8007 14.8007
|
|
15.2401 15.2401 22.6998 22.6998 22.7908 22.7908 25.2067 25.2215
|
|
|
|
k =-0.2500-0.7500 0.2500 ( 146 PWs) bands (ev):
|
|
|
|
11.3565 11.3565 11.6389 11.6389 11.8381 12.0833 14.8007 14.8007
|
|
15.2401 15.2401 22.6998 22.6998 22.7908 22.7908 25.2067 25.2215
|
|
|
|
k = 0.7500-0.2500 0.2500 ( 146 PWs) bands (ev):
|
|
|
|
11.3565 11.3565 11.6389 11.6389 11.8381 12.0833 14.8007 14.8007
|
|
15.2401 15.2401 22.6998 22.6998 22.7908 22.7908 25.2067 25.2215
|
|
|
|
k =-0.5000-0.5000-0.2500 ( 150 PWs) bands (ev):
|
|
|
|
10.5873 10.7503 11.3661 11.6097 12.9468 13.0622 14.5329 14.6520
|
|
15.1121 15.2882 19.4975 19.6164 23.3529 23.4708 29.5318 29.5953
|
|
|
|
k = 0.2500 0.5000 0.5000 ( 150 PWs) bands (ev):
|
|
|
|
10.5874 10.7503 11.3661 11.6097 12.9468 13.0622 14.5330 14.6520
|
|
15.1121 15.2882 19.4975 19.6164 23.3529 23.4708 29.5318 29.5953
|
|
|
|
k =-0.2500 0.5000-0.5000 ( 150 PWs) bands (ev):
|
|
|
|
10.5874 10.7503 11.3661 11.6097 12.9468 13.0622 14.5330 14.6520
|
|
15.1121 15.2882 19.4975 19.6164 23.3529 23.4708 29.5318 29.5953
|
|
|
|
k =-0.5000 0.2500-0.5000 ( 150 PWs) bands (ev):
|
|
|
|
10.5873 10.7503 11.3661 11.6097 12.9468 13.0622 14.5329 14.6520
|
|
15.1121 15.2882 19.4975 19.6164 23.3528 23.4708 29.5318 29.5953
|
|
|
|
k =-0.5000-0.2500 0.5000 ( 150 PWs) bands (ev):
|
|
|
|
10.5874 10.7503 11.3661 11.6097 12.9468 13.0622 14.5329 14.6520
|
|
15.1121 15.2882 19.4975 19.6164 23.3529 23.4708 29.5318 29.5953
|
|
|
|
k = 0.7500 0.0000 0.0000 ( 144 PWs) bands (ev):
|
|
|
|
10.4085 10.5101 10.6722 10.8527 14.5280 14.5280 14.8951 14.8951
|
|
15.1234 15.5460 20.2842 20.3238 27.6811 27.6811 27.7979 27.7979
|
|
|
|
k = 0.0000 0.7500 0.0000 ( 144 PWs) bands (ev):
|
|
|
|
10.4085 10.5101 10.6722 10.8527 14.5280 14.5280 14.8951 14.8952
|
|
15.1234 15.5460 20.2842 20.3238 27.6811 27.6811 27.7979 27.7979
|
|
|
|
the Fermi energy is 14.8546 ev
|
|
|
|
! total energy = -55.54478322 Ry
|
|
Harris-Foulkes estimate = -55.54478408 Ry
|
|
estimated scf accuracy < 9.5E-10 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = 8.97518029 Ry
|
|
hartree contribution = 6.02996639 Ry
|
|
xc contribution = -25.89291641 Ry
|
|
ewald contribution = -44.64461207 Ry
|
|
smearing contrib. (-TS) = -0.01240142 Ry
|
|
|
|
total magnetization = 0.30 0.41 0.51 Bohr mag/cell
|
|
absolute magnetization = 0.76 Bohr mag/cell
|
|
Magnetic field = -0.0045136 -0.0059609 -0.0075768 Ry
|
|
lambda = 0.50 Ry
|
|
|
|
convergence has been achieved in 32 iterations
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
init_run : 0.63s CPU 0.64s WALL ( 1 calls)
|
|
electrons : 17.30s CPU 17.82s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.13s CPU 0.13s WALL ( 1 calls)
|
|
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 12.51s CPU 12.69s WALL ( 32 calls)
|
|
sum_band : 3.71s CPU 3.75s WALL ( 32 calls)
|
|
v_of_rho : 0.18s CPU 0.18s WALL ( 33 calls)
|
|
newd : 0.46s CPU 0.48s WALL ( 33 calls)
|
|
mix_rho : 0.16s CPU 0.16s WALL ( 32 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.13s CPU 0.15s WALL ( 2080 calls)
|
|
cegterg : 11.93s CPU 12.02s WALL ( 1024 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 7.71s CPU 7.74s WALL ( 3376 calls)
|
|
s_psi : 0.29s CPU 0.29s WALL ( 3376 calls)
|
|
g_psi : 0.26s CPU 0.26s WALL ( 2320 calls)
|
|
cdiaghg : 2.20s CPU 2.20s WALL ( 3344 calls)
|
|
|
|
Called by h_psi:
|
|
add_vuspsi : 0.33s CPU 0.31s WALL ( 3376 calls)
|
|
|
|
General routines
|
|
calbec : 0.33s CPU 0.32s WALL ( 4400 calls)
|
|
fft : 0.43s CPU 0.44s WALL ( 1067 calls)
|
|
ffts : 0.02s CPU 0.01s WALL ( 260 calls)
|
|
fftw : 5.88s CPU 6.04s WALL ( 186680 calls)
|
|
interpolate : 0.13s CPU 0.13s WALL ( 260 calls)
|
|
davcio : 0.01s CPU 0.11s WALL ( 3104 calls)
|
|
|
|
|
|
PWSCF : 18.09s CPU 18.65s WALL
|
|
|
|
|
|
This run was terminated on: 7:46:13 25Mar2011
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|