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|
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15: 8:43
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
file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
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 76 38 13 841 301 62
Max 77 39 14 842 302 63
Sum 307 155 55 3367 1205 249
bravais-lattice index = 3
lattice parameter (alat) = 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-08
mixing beta = 0.2000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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 alat)
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/alat)
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:
/home/pietro/espresso-svn/pseudo/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)
4 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Fe tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 70 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
cart. coord. in units 2pi/alat
k( 1) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0135135
k( 2) = ( 0.0625000 0.0625000 0.1875000), wk = 0.0135135
k( 3) = ( 0.0625000 0.0625000 0.3125000), wk = 0.0135135
k( 4) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0135135
k( 5) = ( 0.0625000 0.0625000 0.5625000), wk = 0.0135135
k( 6) = ( 0.0625000 0.0625000 0.6875000), wk = 0.0135135
k( 7) = ( 0.0625000 0.0625000 0.8125000), wk = 0.0135135
k( 8) = ( 0.0625000 0.0625000 0.9375000), wk = 0.0405405
k( 9) = ( 0.0625000 0.1875000 0.1875000), wk = 0.0135135
k( 10) = ( 0.0625000 0.1875000 0.3125000), wk = 0.0135135
k( 11) = ( 0.0625000 0.1875000 0.4375000), wk = 0.0135135
k( 12) = ( 0.0625000 0.0625000 -0.0625000), wk = 0.0135135
k( 13) = ( 0.0625000 0.0625000 -0.1875000), wk = 0.0135135
k( 14) = ( 0.1875000 -0.0625000 0.0625000), wk = 0.0135135
k( 15) = ( 0.1875000 0.0625000 -0.0625000), wk = 0.0135135
k( 16) = ( -0.0625000 0.1875000 0.0625000), wk = 0.0135135
k( 17) = ( -0.0625000 -0.1875000 -0.0625000), wk = 0.0135135
k( 18) = ( 0.0625000 0.0625000 -0.3125000), wk = 0.0135135
k( 19) = ( 0.3125000 -0.0625000 0.0625000), wk = 0.0135135
k( 20) = ( 0.3125000 0.0625000 -0.0625000), wk = 0.0135135
k( 21) = ( -0.0625000 0.3125000 0.0625000), wk = 0.0135135
k( 22) = ( -0.0625000 -0.3125000 -0.0625000), wk = 0.0135135
k( 23) = ( 0.0625000 0.0625000 -0.4375000), wk = 0.0135135
k( 24) = ( 0.4375000 -0.0625000 0.0625000), wk = 0.0135135
k( 25) = ( 0.4375000 0.0625000 -0.0625000), wk = 0.0135135
k( 26) = ( -0.0625000 0.4375000 0.0625000), wk = 0.0135135
k( 27) = ( -0.0625000 -0.4375000 -0.0625000), wk = 0.0135135
k( 28) = ( 0.0625000 0.0625000 -0.5625000), wk = 0.0135135
k( 29) = ( 0.5625000 -0.0625000 0.0625000), wk = 0.0135135
k( 30) = ( 0.5625000 0.0625000 -0.0625000), wk = 0.0135135
k( 31) = ( -0.0625000 0.5625000 0.0625000), wk = 0.0135135
k( 32) = ( -0.0625000 -0.5625000 -0.0625000), wk = 0.0135135
k( 33) = ( 0.0625000 0.0625000 -0.6875000), wk = 0.0135135
k( 34) = ( 0.6875000 -0.0625000 0.0625000), wk = 0.0135135
k( 35) = ( 0.6875000 0.0625000 -0.0625000), wk = 0.0135135
k( 36) = ( -0.0625000 0.6875000 0.0625000), wk = 0.0135135
k( 37) = ( -0.0625000 -0.6875000 -0.0625000), wk = 0.0135135
k( 38) = ( 0.0625000 0.0625000 -0.8125000), wk = 0.0135135
k( 39) = ( 0.8125000 -0.0625000 0.0625000), wk = 0.0135135
k( 40) = ( 0.8125000 0.0625000 -0.0625000), wk = 0.0135135
k( 41) = ( -0.0625000 0.8125000 0.0625000), wk = 0.0135135
k( 42) = ( -0.0625000 -0.8125000 -0.0625000), wk = 0.0135135
k( 43) = ( 0.0625000 0.0625000 -0.9375000), wk = 0.0405405
k( 44) = ( 0.1875000 0.0625000 -0.1875000), wk = 0.0135135
k( 45) = ( -0.1875000 -0.0625000 -0.1875000), wk = 0.0135135
k( 46) = ( 0.1875000 -0.1875000 0.0625000), wk = 0.0135135
k( 47) = ( 0.1875000 0.1875000 -0.0625000), wk = 0.0135135
k( 48) = ( -0.0625000 0.1875000 0.1875000), wk = 0.0135135
k( 49) = ( 0.1875000 0.0625000 -0.3125000), wk = 0.0135135
k( 50) = ( -0.1875000 -0.0625000 -0.3125000), wk = 0.0135135
k( 51) = ( 0.3125000 -0.1875000 0.0625000), wk = 0.0135135
k( 52) = ( 0.3125000 0.1875000 -0.0625000), wk = 0.0135135
k( 53) = ( -0.0625000 0.3125000 0.1875000), wk = 0.0135135
k( 54) = ( -0.0625000 -0.3125000 -0.1875000), wk = 0.0135135
k( 55) = ( 0.1875000 0.3125000 0.0625000), wk = 0.0135135
k( 56) = ( 0.1875000 -0.3125000 -0.0625000), wk = 0.0135135
k( 57) = ( 0.3125000 0.0625000 0.1875000), wk = 0.0135135
k( 58) = ( 0.3125000 -0.0625000 -0.1875000), wk = 0.0135135
k( 59) = ( -0.0625000 -0.1875000 0.3125000), wk = 0.0135135
k( 60) = ( 0.1875000 0.0625000 -0.4375000), wk = 0.0135135
k( 61) = ( -0.1875000 -0.0625000 -0.4375000), wk = 0.0135135
k( 62) = ( 0.4375000 -0.1875000 0.0625000), wk = 0.0135135
k( 63) = ( 0.4375000 0.1875000 -0.0625000), wk = 0.0135135
k( 64) = ( -0.0625000 0.4375000 0.1875000), wk = 0.0135135
k( 65) = ( -0.0625000 -0.4375000 -0.1875000), wk = 0.0135135
k( 66) = ( 0.1875000 0.4375000 0.0625000), wk = 0.0135135
k( 67) = ( 0.1875000 -0.4375000 -0.0625000), wk = 0.0135135
k( 68) = ( 0.4375000 0.0625000 0.1875000), wk = 0.0135135
k( 69) = ( 0.4375000 -0.0625000 -0.1875000), wk = 0.0135135
k( 70) = ( -0.0625000 -0.1875000 0.4375000), wk = 0.0135135
Dense grid: 3367 G-vectors FFT dimensions: ( 24, 24, 24)
Smooth grid: 1205 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 3.31Mb
Estimated total allocated dynamical RAM > 13.23Mb
Generating pointlists ...
new r_m : 0.3572 (alat units) 1.8637 (a.u.) for type 1
Check: negative/imaginary core charge= -0.000013 0.000000
Initial potential from superposition of free atoms
starting charge 7.99953, renormalised to 8.00000
constraint energy (Ryd) = 8.02202247
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.664635
magnetization : 3.319637 0.000000 0.290431
magnetization/charge: 0.498097 0.000000 0.043578
polar coord.: r, theta, phi [deg] : 3.332318 85.000000 0.000000
constrained moment : 0.498097 0.000000 0.043578
==============================================================================
Starting wfc are 12 randomized atomic wfcs + 4 random wfc
total cpu time spent up to now is 0.4 secs
per-process dynamical memory: 9.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.3
constraint energy (Ryd) = 6.78538328
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.568732
magnetization : 3.093062 -0.000000 0.270610
magnetization/charge: 0.470877 -0.000000 0.041197
polar coord.: r, theta, phi [deg] : 3.104877 84.999956 -0.000000
constrained moment : 0.498097 0.000000 0.043578
==============================================================================
total cpu time spent up to now is 1.3 secs
total energy = -55.70591065 Ry
Harris-Foulkes estimate = -55.76531089 Ry
estimated scf accuracy < 0.24776517 Ry
total magnetization = 2.35 -0.00 0.21 Bohr mag/cell
absolute magnetization = 2.36 Bohr mag/cell
lambda = 1.00 Ry
iteration # 2 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 3.10E-03, avg # of iterations = 1.0
constraint energy (Ryd) = 4.85616521
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.433605
magnetization : 2.693383 0.000000 0.235638
magnetization/charge: 0.418643 0.000000 0.036626
polar coord.: r, theta, phi [deg] : 2.703671 85.000058 0.000000
constrained moment : 0.498097 0.000000 0.043578
==============================================================================
total cpu time spent up to now is 1.7 secs
total energy = -55.68120191 Ry
Harris-Foulkes estimate = -55.71643518 Ry
estimated scf accuracy < 0.08264816 Ry
total magnetization = 2.36 0.00 0.21 Bohr mag/cell
absolute magnetization = 2.37 Bohr mag/cell
lambda = 1.00 Ry
iteration # 3 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.03E-03, avg # of iterations = 2.1
constraint energy (Ryd) = 3.68484236
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.423341
magnetization : 2.410388 0.000000 0.210869
magnetization/charge: 0.375255 0.000000 0.032829
polar coord.: r, theta, phi [deg] : 2.419594 85.000300 0.000000
constrained moment : 0.498097 0.000000 0.043578
==============================================================================
total cpu time spent up to now is 2.3 secs
total energy = -55.69773356 Ry
Harris-Foulkes estimate = -55.69838519 Ry
estimated scf accuracy < 0.00391096 Ry
total magnetization = 2.32 -0.00 0.20 Bohr mag/cell
absolute magnetization = 2.33 Bohr mag/cell
lambda = 1.00 Ry
iteration # 4 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 4.89E-05, avg # of iterations = 3.2
constraint energy (Ryd) = 2.12046888
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.374313
magnetization : 1.948741 -0.000000 0.170468
magnetization/charge: 0.305718 -0.000000 0.026743
polar coord.: r, theta, phi [deg] : 1.956183 85.000726 -0.000000
constrained moment : 0.498097 0.000000 0.043578
==============================================================================
total cpu time spent up to now is 3.0 secs
total energy = -55.69207421 Ry
Harris-Foulkes estimate = -55.69902438 Ry
estimated scf accuracy < 0.00269368 Ry
total magnetization = 2.14 0.00 0.19 Bohr mag/cell
absolute magnetization = 2.15 Bohr mag/cell
lambda = 1.00 Ry
iteration # 5 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 3.37E-05, avg # of iterations = 2.2
constraint energy (Ryd) = 1.60745883
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.404181
magnetization : 1.761131 -0.000000 0.154052
magnetization/charge: 0.274997 -0.000000 0.024055
polar coord.: r, theta, phi [deg] : 1.767856 85.000867 -0.000000
constrained moment : 0.498097 0.000000 0.043578
==============================================================================
total cpu time spent up to now is 3.6 secs
total energy = -55.69106057 Ry
Harris-Foulkes estimate = -55.69395948 Ry
estimated scf accuracy < 0.00165387 Ry
total magnetization = 1.93 -0.00 0.17 Bohr mag/cell
absolute magnetization = 1.94 Bohr mag/cell
lambda = 1.00 Ry
iteration # 6 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 2.07E-05, avg # of iterations = 2.0
constraint energy (Ryd) = 1.33774285
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.405775
magnetization : 1.650307 -0.000000 0.144357
magnetization/charge: 0.257628 -0.000000 0.022535
polar coord.: r, theta, phi [deg] : 1.656608 85.000914 -0.000000
constrained moment : 0.498097 0.000000 0.043578
==============================================================================
total cpu time spent up to now is 4.3 secs
total energy = -55.69054653 Ry
Harris-Foulkes estimate = -55.69190536 Ry
estimated scf accuracy < 0.00021329 Ry
total magnetization = 1.77 -0.00 0.15 Bohr mag/cell
absolute magnetization = 1.78 Bohr mag/cell
lambda = 1.00 Ry
iteration # 7 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 2.67E-06, avg # of iterations = 2.9
constraint energy (Ryd) = 1.30499767
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.405611
magnetization : 1.636118 -0.000000 0.143116
magnetization/charge: 0.255419 -0.000000 0.022342
polar coord.: r, theta, phi [deg] : 1.642365 85.000911 -0.000000
constrained moment : 0.498097 0.000000 0.043578
==============================================================================
total cpu time spent up to now is 5.1 secs
total energy = -55.69060207 Ry
Harris-Foulkes estimate = -55.69076105 Ry
estimated scf accuracy < 0.00007290 Ry
total magnetization = 1.69 -0.00 0.15 Bohr mag/cell
absolute magnetization = 1.70 Bohr mag/cell
lambda = 1.00 Ry
iteration # 8 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 9.11E-07, avg # of iterations = 1.0
constraint energy (Ryd) = 1.82229175
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.403152
magnetization : 1.842886 0.000000 0.161206
magnetization/charge: 0.287809 0.000000 0.025176
polar coord.: r, theta, phi [deg] : 1.849923 85.000793 0.000000
constrained moment : 0.498097 0.000000 0.043578
==============================================================================
total cpu time spent up to now is 5.5 secs
total energy = -55.69252807 Ry
Harris-Foulkes estimate = -55.69060535 Ry
estimated scf accuracy < 0.00005970 Ry
total magnetization = 1.68 0.00 0.15 Bohr mag/cell
absolute magnetization = 1.69 Bohr mag/cell
lambda = 1.00 Ry
iteration # 9 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 7.46E-07, avg # of iterations = 2.3
constraint energy (Ryd) = 1.21645129
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.403599
magnetization : 1.596830 0.000000 0.139688
magnetization/charge: 0.249364 0.000000 0.021814
polar coord.: r, theta, phi [deg] : 1.602929 85.000577 0.000000
constrained moment : 0.498097 0.000000 0.043578
==============================================================================
total cpu time spent up to now is 6.1 secs
total energy = -55.68945040 Ry
Harris-Foulkes estimate = -55.69299321 Ry
estimated scf accuracy < 0.00025370 Ry
total magnetization = 1.83 -0.00 0.16 Bohr mag/cell
absolute magnetization = 1.84 Bohr mag/cell
lambda = 1.00 Ry
iteration # 10 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 7.46E-07, avg # of iterations = 2.7
constraint energy (Ryd) = 1.25178063
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.403313
magnetization : 1.612671 0.000000 0.141078
magnetization/charge: 0.251849 0.000000 0.022032
polar coord.: r, theta, phi [deg] : 1.618830 85.000445 0.000000
constrained moment : 0.498097 0.000000 0.043578
==============================================================================
total cpu time spent up to now is 6.8 secs
total energy = -55.69034399 Ry
Harris-Foulkes estimate = -55.69016131 Ry
estimated scf accuracy < 0.00000539 Ry
total magnetization = 1.65 0.00 0.14 Bohr mag/cell
absolute magnetization = 1.66 Bohr mag/cell
lambda = 1.00 Ry
iteration # 11 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 6.73E-08, avg # of iterations = 2.0
constraint energy (Ryd) = 1.24136707
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.403144
magnetization : 1.608024 0.000000 0.140680
magnetization/charge: 0.251130 0.000000 0.021970
polar coord.: r, theta, phi [deg] : 1.614167 85.000134 0.000000
constrained moment : 0.498097 0.000000 0.043578
==============================================================================
total cpu time spent up to now is 7.3 secs
total energy = -55.69029529 Ry
Harris-Foulkes estimate = -55.69034721 Ry
estimated scf accuracy < 0.00000130 Ry
total magnetization = 1.66 -0.00 0.15 Bohr mag/cell
absolute magnetization = 1.67 Bohr mag/cell
lambda = 1.00 Ry
iteration # 12 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.62E-08, avg # of iterations = 1.9
constraint energy (Ryd) = 1.24176534
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.402998
magnetization : 1.608201 0.000000 0.140712
magnetization/charge: 0.251164 0.000000 0.021976
polar coord.: r, theta, phi [deg] : 1.614345 84.999571 0.000000
constrained moment : 0.498097 0.000000 0.043578
==============================================================================
total cpu time spent up to now is 7.8 secs
total energy = -55.69029896 Ry
Harris-Foulkes estimate = -55.69029557 Ry
estimated scf accuracy < 0.00000054 Ry
total magnetization = 1.66 -0.00 0.14 Bohr mag/cell
absolute magnetization = 1.66 Bohr mag/cell
lambda = 1.00 Ry
iteration # 13 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 6.72E-09, avg # of iterations = 1.6
constraint energy (Ryd) = 1.24247528
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.402939
magnetization : 1.608518 0.000000 0.140740
magnetization/charge: 0.251216 0.000000 0.021981
polar coord.: r, theta, phi [deg] : 1.614664 84.999548 0.000000
constrained moment : 0.498097 0.000000 0.043578
==============================================================================
total cpu time spent up to now is 8.3 secs
total energy = -55.69030350 Ry
Harris-Foulkes estimate = -55.69029903 Ry
estimated scf accuracy < 0.00000006 Ry
total magnetization = 1.66 0.00 0.14 Bohr mag/cell
absolute magnetization = 1.66 Bohr mag/cell
lambda = 1.00 Ry
iteration # 14 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 6.94E-10, avg # of iterations = 3.7
constraint energy (Ryd) = 1.24162610
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.402924
magnetization : 1.608139 0.000000 0.140707
magnetization/charge: 0.251157 0.000000 0.021975
polar coord.: r, theta, phi [deg] : 1.614283 84.999541 0.000000
constrained moment : 0.498097 0.000000 0.043578
==============================================================================
total cpu time spent up to now is 9.1 secs
total energy = -55.69029967 Ry
Harris-Foulkes estimate = -55.69030352 Ry
estimated scf accuracy < 0.00000002 Ry
total magnetization = 1.66 0.00 0.14 Bohr mag/cell
absolute magnetization = 1.66 Bohr mag/cell
lambda = 1.00 Ry
iteration # 15 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 2.16E-10, avg # of iterations = 1.3
constraint energy (Ryd) = 1.24155888
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.402928
magnetization : 1.608108 -0.000000 0.140708
magnetization/charge: 0.251152 -0.000000 0.021976
polar coord.: r, theta, phi [deg] : 1.614253 84.999414 -0.000000
constrained moment : 0.498097 0.000000 0.043578
==============================================================================
total cpu time spent up to now is 9.6 secs
total energy = -55.69029967 Ry
Harris-Foulkes estimate = -55.69029967 Ry
estimated scf accuracy < 0.00000002 Ry
total magnetization = 1.66 -0.00 0.14 Bohr mag/cell
absolute magnetization = 1.66 Bohr mag/cell
lambda = 1.00 Ry
iteration # 16 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.98E-10, avg # of iterations = 2.0
constraint energy (Ryd) = 1.24108111
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.402925
magnetization : 1.607895 -0.000000 0.140688
magnetization/charge: 0.251119 -0.000000 0.021972
polar coord.: r, theta, phi [deg] : 1.614038 84.999470 -0.000000
constrained moment : 0.498097 0.000000 0.043578
==============================================================================
total cpu time spent up to now is 10.1 secs
End of self-consistent calculation
k = 0.0625 0.0625 0.0625 ( 141 PWs) bands (ev):
5.9510 6.1972 12.2413 12.2413 12.4714 13.4421 13.4421 13.6875
13.8576 13.8576 15.3274 15.3275 38.9718 38.9718 39.2158 39.2159
k = 0.0625 0.0625 0.1875 ( 148 PWs) bands (ev):
6.6174 6.8683 12.1404 12.2145 12.7716 13.3257 13.4024 13.5627
13.9994 14.0015 14.9922 15.4841 36.4897 36.8593 38.1007 38.4419
k = 0.0625 0.0625 0.3125 ( 152 PWs) bands (ev):
7.8217 8.0977 12.1700 12.1750 13.0705 13.1924 13.3362 13.3496
14.2597 14.4241 14.4433 15.7463 34.1129 34.5978 35.7762 36.2007
k = 0.0625 0.0625 0.4375 ( 156 PWs) bands (ev):
9.2170 9.5968 11.8747 12.3826 12.8122 13.0636 13.5382 13.6899
14.0547 14.7943 14.9746 16.1783 32.0176 32.5961 33.0368 33.5001
k = 0.0625 0.0625 0.5625 ( 148 PWs) bands (ev):
10.1574 10.7923 11.1711 12.3182 12.7384 13.1210 13.9142 14.1904
14.3296 15.5116 16.1738 17.2487 29.9418 30.4398 30.5393 30.9216
k = 0.0625 0.0625 0.6875 ( 146 PWs) bands (ev):
10.2588 10.4557 11.1471 11.5431 13.2765 13.7331 14.4775 14.6512
14.9692 16.0013 18.6646 19.4166 27.7949 28.0894 28.3349 28.5483
k = 0.0625 0.0625 0.8125 ( 144 PWs) bands (ev):
9.9076 9.9098 10.9042 10.9506 13.9975 14.4611 14.9656 15.2532
15.7630 16.3401 21.8272 22.3670 25.8986 26.1775 26.3468 26.5740
k = 0.0625 0.0625 0.9375 ( 143 PWs) bands (ev):
9.6136 9.6136 10.6339 10.6339 14.6565 15.0053 15.0053 15.9870
16.3806 16.3806 24.7321 24.7321 25.0941 25.0941 25.1260 25.4523
k = 0.0625 0.1875 0.1875 ( 151 PWs) bands (ev):
7.2340 7.4960 11.8722 12.0998 13.0368 13.2484 13.2568 13.6599
13.9229 14.4998 15.0934 15.4001 34.2314 34.6953 36.9586 37.2925
k = 0.0625 0.1875 0.3125 ( 152 PWs) bands (ev):
8.3002 8.6126 11.7210 12.0349 12.8653 13.1322 13.4609 13.8072
14.1463 14.8491 15.0884 15.6254 31.4686 32.0119 35.1675 35.5462
k = 0.0625 0.1875 0.4375 ( 153 PWs) bands (ev):
9.4219 9.8942 11.6836 11.9896 12.7955 13.0638 13.3325 14.2464
14.6417 14.8734 15.6028 16.1894 28.9406 29.5447 32.8941 33.3461
k = 0.0625 0.0625-0.0625 ( 141 PWs) bands (ev):
5.9510 6.1972 12.2413 12.2413 12.4714 13.4421 13.4421 13.6875
13.8576 13.8576 15.3275 15.3275 38.9718 38.9718 39.2159 39.2159
k = 0.0625 0.0625-0.1875 ( 148 PWs) bands (ev):
6.6174 6.8683 12.1404 12.2145 12.7716 13.3257 13.4024 13.5627
13.9994 14.0015 14.9922 15.4841 36.4897 36.8593 38.1007 38.4419
k = 0.1875-0.0625 0.0625 ( 148 PWs) bands (ev):
6.6174 6.8683 12.1404 12.2145 12.7716 13.3257 13.4024 13.5627
13.9994 14.0015 14.9922 15.4841 36.4897 36.8593 38.1007 38.4419
k = 0.1875 0.0625-0.0625 ( 148 PWs) bands (ev):
6.6174 6.8683 12.1404 12.2145 12.7716 13.3257 13.4024 13.5627
13.9994 14.0015 14.9922 15.4841 36.4897 36.8593 38.1007 38.4419
k =-0.0625 0.1875 0.0625 ( 148 PWs) bands (ev):
6.6174 6.8683 12.1404 12.2145 12.7716 13.3257 13.4024 13.5627
13.9994 14.0015 14.9922 15.4841 36.4897 36.8593 38.1007 38.4419
k =-0.0625-0.1875-0.0625 ( 148 PWs) bands (ev):
6.6174 6.8683 12.1404 12.2145 12.7716 13.3257 13.4024 13.5627
13.9994 14.0015 14.9922 15.4841 36.4897 36.8593 38.1007 38.4419
k = 0.0625 0.0625-0.3125 ( 152 PWs) bands (ev):
7.8217 8.0977 12.1700 12.1750 13.0705 13.1924 13.3362 13.3496
14.2597 14.4241 14.4433 15.7463 34.1129 34.5978 35.7762 36.2007
k = 0.3125-0.0625 0.0625 ( 152 PWs) bands (ev):
7.8217 8.0977 12.1700 12.1750 13.0705 13.1924 13.3362 13.3496
14.2597 14.4241 14.4433 15.7463 34.1129 34.5978 35.7762 36.2007
k = 0.3125 0.0625-0.0625 ( 152 PWs) bands (ev):
7.8217 8.0977 12.1700 12.1750 13.0705 13.1924 13.3362 13.3496
14.2597 14.4241 14.4433 15.7463 34.1129 34.5978 35.7762 36.2007
k =-0.0625 0.3125 0.0625 ( 152 PWs) bands (ev):
7.8217 8.0977 12.1700 12.1750 13.0705 13.1924 13.3362 13.3496
14.2597 14.4241 14.4433 15.7463 34.1129 34.5978 35.7762 36.2007
k =-0.0625-0.3125-0.0625 ( 152 PWs) bands (ev):
7.8217 8.0977 12.1700 12.1750 13.0705 13.1924 13.3362 13.3496
14.2597 14.4241 14.4433 15.7463 34.1129 34.5978 35.7762 36.2007
k = 0.0625 0.0625-0.4375 ( 156 PWs) bands (ev):
9.2170 9.5968 11.8747 12.3826 12.8122 13.0636 13.5382 13.6899
14.0547 14.7943 14.9746 16.1783 32.0176 32.5961 33.0368 33.5001
k = 0.4375-0.0625 0.0625 ( 156 PWs) bands (ev):
9.2170 9.5968 11.8747 12.3826 12.8122 13.0636 13.5382 13.6899
14.0547 14.7943 14.9746 16.1783 32.0176 32.5961 33.0368 33.5001
k = 0.4375 0.0625-0.0625 ( 156 PWs) bands (ev):
9.2170 9.5968 11.8747 12.3826 12.8122 13.0636 13.5382 13.6899
14.0547 14.7943 14.9746 16.1783 32.0176 32.5961 33.0369 33.5001
k =-0.0625 0.4375 0.0625 ( 156 PWs) bands (ev):
9.2170 9.5968 11.8747 12.3826 12.8122 13.0636 13.5382 13.6899
14.0547 14.7943 14.9746 16.1783 32.0176 32.5961 33.0368 33.5001
k =-0.0625-0.4375-0.0625 ( 156 PWs) bands (ev):
9.2170 9.5968 11.8747 12.3826 12.8122 13.0636 13.5382 13.6899
14.0547 14.7943 14.9746 16.1783 32.0176 32.5961 33.0369 33.5001
k = 0.0625 0.0625-0.5625 ( 148 PWs) bands (ev):
10.1574 10.7923 11.1711 12.3182 12.7384 13.1210 13.9143 14.1904
14.3296 15.5116 16.1738 17.2487 29.9418 30.4398 30.5393 30.9216
k = 0.5625-0.0625 0.0625 ( 148 PWs) bands (ev):
10.1574 10.7923 11.1711 12.3182 12.7384 13.1210 13.9142 14.1904
14.3296 15.5116 16.1738 17.2487 29.9418 30.4398 30.5393 30.9216
k = 0.5625 0.0625-0.0625 ( 148 PWs) bands (ev):
10.1574 10.7923 11.1711 12.3182 12.7384 13.1210 13.9143 14.1904
14.3296 15.5116 16.1738 17.2487 29.9418 30.4398 30.5393 30.9216
k =-0.0625 0.5625 0.0625 ( 148 PWs) bands (ev):
10.1574 10.7923 11.1711 12.3182 12.7384 13.1210 13.9142 14.1904
14.3296 15.5116 16.1738 17.2487 29.9418 30.4398 30.5393 30.9216
k =-0.0625-0.5625-0.0625 ( 148 PWs) bands (ev):
10.1574 10.7923 11.1711 12.3182 12.7384 13.1210 13.9143 14.1904
14.3296 15.5116 16.1738 17.2487 29.9418 30.4398 30.5393 30.9216
k = 0.0625 0.0625-0.6875 ( 146 PWs) bands (ev):
10.2588 10.4557 11.1471 11.5431 13.2765 13.7331 14.4775 14.6512
14.9692 16.0013 18.6646 19.4166 27.7949 28.0894 28.3349 28.5483
k = 0.6875-0.0625 0.0625 ( 146 PWs) bands (ev):
10.2588 10.4557 11.1471 11.5431 13.2765 13.7331 14.4775 14.6512
14.9692 16.0013 18.6646 19.4166 27.7949 28.0894 28.3349 28.5483
k = 0.6875 0.0625-0.0625 ( 146 PWs) bands (ev):
10.2588 10.4557 11.1471 11.5431 13.2765 13.7331 14.4775 14.6512
14.9692 16.0013 18.6646 19.4166 27.7949 28.0894 28.3349 28.5483
k =-0.0625 0.6875 0.0625 ( 146 PWs) bands (ev):
10.2587 10.4557 11.1471 11.5431 13.2765 13.7331 14.4775 14.6512
14.9692 16.0013 18.6646 19.4166 27.7949 28.0894 28.3349 28.5483
k =-0.0625-0.6875-0.0625 ( 146 PWs) bands (ev):
10.2587 10.4557 11.1471 11.5431 13.2765 13.7331 14.4775 14.6512
14.9692 16.0013 18.6646 19.4166 27.7949 28.0894 28.3349 28.5483
k = 0.0625 0.0625-0.8125 ( 144 PWs) bands (ev):
9.9076 9.9098 10.9042 10.9506 13.9975 14.4611 14.9656 15.2532
15.7630 16.3401 21.8272 22.3670 25.8986 26.1775 26.3468 26.5740
k = 0.8125-0.0625 0.0625 ( 144 PWs) bands (ev):
9.9076 9.9098 10.9042 10.9506 13.9975 14.4611 14.9656 15.2532
15.7630 16.3401 21.8272 22.3670 25.8986 26.1775 26.3468 26.5740
k = 0.8125 0.0625-0.0625 ( 144 PWs) bands (ev):
9.9076 9.9098 10.9042 10.9506 13.9975 14.4611 14.9656 15.2532
15.7630 16.3401 21.8272 22.3670 25.8986 26.1775 26.3468 26.5740
k =-0.0625 0.8125 0.0625 ( 144 PWs) bands (ev):
9.9076 9.9098 10.9042 10.9506 13.9975 14.4611 14.9656 15.2532
15.7630 16.3401 21.8272 22.3670 25.8986 26.1775 26.3468 26.5740
k =-0.0625-0.8125-0.0625 ( 144 PWs) bands (ev):
9.9076 9.9098 10.9042 10.9506 13.9975 14.4611 14.9656 15.2532
15.7630 16.3401 21.8272 22.3670 25.8986 26.1775 26.3468 26.5740
k = 0.0625 0.0625-0.9375 ( 143 PWs) bands (ev):
9.6136 9.6136 10.6339 10.6339 14.6565 15.0053 15.0053 15.9870
16.3806 16.3806 24.7321 24.7321 25.0941 25.0941 25.1260 25.4523
k = 0.1875 0.0625-0.1875 ( 151 PWs) bands (ev):
7.2340 7.4960 11.8722 12.0998 13.0368 13.2484 13.2568 13.6599
13.9229 14.4998 15.0934 15.4001 34.2314 34.6953 36.9586 37.2925
k =-0.1875-0.0625-0.1875 ( 151 PWs) bands (ev):
7.2340 7.4960 11.8722 12.0998 13.0368 13.2484 13.2568 13.6599
13.9229 14.4998 15.0934 15.4001 34.2314 34.6953 36.9586 37.2925
k = 0.1875-0.1875 0.0625 ( 151 PWs) bands (ev):
7.2340 7.4960 11.8722 12.0998 13.0368 13.2484 13.2568 13.6599
13.9229 14.4998 15.0934 15.4001 34.2314 34.6953 36.9586 37.2925
k = 0.1875 0.1875-0.0625 ( 151 PWs) bands (ev):
7.2340 7.4960 11.8722 12.0998 13.0368 13.2484 13.2568 13.6599
13.9229 14.4998 15.0934 15.4001 34.2314 34.6953 36.9586 37.2925
k =-0.0625 0.1875 0.1875 ( 151 PWs) bands (ev):
7.2340 7.4960 11.8722 12.0998 13.0368 13.2484 13.2568 13.6599
13.9229 14.4998 15.0934 15.4001 34.2314 34.6953 36.9586 37.2925
k = 0.1875 0.0625-0.3125 ( 152 PWs) bands (ev):
8.3002 8.6126 11.7210 12.0349 12.8653 13.1322 13.4609 13.8072
14.1463 14.8491 15.0884 15.6254 31.4686 32.0119 35.1675 35.5462
k =-0.1875-0.0625-0.3125 ( 152 PWs) bands (ev):
8.3002 8.6126 11.7210 12.0349 12.8653 13.1322 13.4609 13.8072
14.1463 14.8491 15.0884 15.6254 31.4686 32.0119 35.1675 35.5462
k = 0.3125-0.1875 0.0625 ( 152 PWs) bands (ev):
8.3002 8.6126 11.7210 12.0349 12.8653 13.1322 13.4609 13.8072
14.1463 14.8491 15.0884 15.6254 31.4686 32.0119 35.1675 35.5462
k = 0.3125 0.1875-0.0625 ( 152 PWs) bands (ev):
8.3002 8.6126 11.7210 12.0349 12.8653 13.1322 13.4609 13.8072
14.1463 14.8491 15.0884 15.6254 31.4686 32.0119 35.1675 35.5462
k =-0.0625 0.3125 0.1875 ( 152 PWs) bands (ev):
8.3002 8.6126 11.7210 12.0349 12.8653 13.1322 13.4609 13.8072
14.1462 14.8491 15.0884 15.6254 31.4686 32.0119 35.1675 35.5462
k =-0.0625-0.3125-0.1875 ( 152 PWs) bands (ev):
8.3002 8.6126 11.7210 12.0349 12.8653 13.1322 13.4609 13.8072
14.1462 14.8491 15.0884 15.6254 31.4686 32.0119 35.1675 35.5462
k = 0.1875 0.3125 0.0625 ( 152 PWs) bands (ev):
8.3002 8.6126 11.7210 12.0349 12.8653 13.1322 13.4609 13.8072
14.1462 14.8491 15.0884 15.6254 31.4686 32.0119 35.1675 35.5462
k = 0.1875-0.3125-0.0625 ( 152 PWs) bands (ev):
8.3002 8.6126 11.7210 12.0349 12.8653 13.1322 13.4609 13.8072
14.1462 14.8491 15.0884 15.6254 31.4686 32.0119 35.1675 35.5462
k = 0.3125 0.0625 0.1875 ( 152 PWs) bands (ev):
8.3002 8.6126 11.7210 12.0349 12.8653 13.1322 13.4609 13.8072
14.1463 14.8491 15.0884 15.6254 31.4686 32.0119 35.1675 35.5462
k = 0.3125-0.0625-0.1875 ( 152 PWs) bands (ev):
8.3002 8.6126 11.7210 12.0349 12.8653 13.1322 13.4609 13.8072
14.1463 14.8491 15.0884 15.6254 31.4686 32.0119 35.1675 35.5462
k =-0.0625-0.1875 0.3125 ( 152 PWs) bands (ev):
8.3002 8.6126 11.7210 12.0349 12.8653 13.1322 13.4609 13.8072
14.1463 14.8491 15.0884 15.6254 31.4686 32.0119 35.1675 35.5462
k = 0.1875 0.0625-0.4375 ( 153 PWs) bands (ev):
9.4219 9.8942 11.6836 11.9896 12.7955 13.0638 13.3325 14.2464
14.6417 14.8734 15.6028 16.1894 28.9406 29.5447 32.8941 33.3461
k =-0.1875-0.0625-0.4375 ( 153 PWs) bands (ev):
9.4219 9.8942 11.6836 11.9896 12.7955 13.0638 13.3325 14.2464
14.6417 14.8734 15.6028 16.1894 28.9406 29.5447 32.8941 33.3461
k = 0.4375-0.1875 0.0625 ( 153 PWs) bands (ev):
9.4219 9.8942 11.6836 11.9896 12.7955 13.0638 13.3325 14.2464
14.6417 14.8734 15.6028 16.1894 28.9406 29.5447 32.8941 33.3461
k = 0.4375 0.1875-0.0625 ( 153 PWs) bands (ev):
9.4219 9.8942 11.6836 11.9896 12.7955 13.0638 13.3325 14.2464
14.6417 14.8734 15.6028 16.1894 28.9406 29.5447 32.8941 33.3461
k =-0.0625 0.4375 0.1875 ( 153 PWs) bands (ev):
9.4219 9.8942 11.6836 11.9896 12.7955 13.0638 13.3325 14.2464
14.6417 14.8734 15.6028 16.1893 28.9406 29.5447 32.8941 33.3461
k =-0.0625-0.4375-0.1875 ( 153 PWs) bands (ev):
9.4219 9.8942 11.6836 11.9896 12.7955 13.0638 13.3325 14.2464
14.6417 14.8734 15.6028 16.1893 28.9406 29.5447 32.8941 33.3461
k = 0.1875 0.4375 0.0625 ( 153 PWs) bands (ev):
9.4219 9.8942 11.6836 11.9896 12.7955 13.0638 13.3325 14.2464
14.6417 14.8734 15.6028 16.1893 28.9406 29.5447 32.8941 33.3461
k = 0.1875-0.4375-0.0625 ( 153 PWs) bands (ev):
9.4219 9.8942 11.6836 11.9896 12.7955 13.0638 13.3325 14.2464
14.6417 14.8734 15.6028 16.1894 28.9406 29.5447 32.8941 33.3461
k = 0.4375 0.0625 0.1875 ( 153 PWs) bands (ev):
9.4219 9.8942 11.6836 11.9896 12.7955 13.0638 13.3325 14.2464
14.6417 14.8734 15.6028 16.1894 28.9406 29.5447 32.8941 33.3461
k = 0.4375-0.0625-0.1875 ( 153 PWs) bands (ev):
9.4219 9.8942 11.6836 11.9896 12.7955 13.0638 13.3325 14.2464
14.6417 14.8734 15.6028 16.1894 28.9406 29.5447 32.8941 33.3461
k =-0.0625-0.1875 0.4375 ( 153 PWs) bands (ev):
9.4219 9.8942 11.6836 11.9896 12.7955 13.0638 13.3325 14.2464
14.6417 14.8734 15.6028 16.1894 28.9406 29.5447 32.8941 33.3461
the Fermi energy is 14.3665 ev
! total energy = -55.69029781 Ry
Harris-Foulkes estimate = -55.69029968 Ry
estimated scf accuracy < 2.5E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = 8.87166624 Ry
hartree contribution = 6.00669751 Ry
xc contribution = -25.92664325 Ry
ewald contribution = -44.64461207 Ry
smearing contrib. (-TS) = 0.00259376 Ry
total magnetization = 1.66 -0.00 0.14 Bohr mag/cell
absolute magnetization = 1.66 Bohr mag/cell
lambda = 1.00 Ry
convergence has been achieved in 16 iterations
Writing output data file fe.save
init_run : 0.26s CPU 0.30s WALL ( 1 calls)
electrons : 8.62s CPU 9.76s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.14s CPU 0.14s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 7.33s CPU 8.33s WALL ( 16 calls)
sum_band : 1.13s CPU 1.23s WALL ( 16 calls)
v_of_rho : 0.05s CPU 0.05s WALL ( 17 calls)
newd : 0.08s CPU 0.10s WALL ( 17 calls)
mix_rho : 0.01s CPU 0.02s WALL ( 16 calls)
Called by c_bands:
init_us_2 : 0.05s CPU 0.07s WALL ( 2310 calls)
cegterg : 7.16s CPU 8.10s WALL ( 1120 calls)
Called by sum_band:
sum_band:bec : 0.07s CPU 0.10s WALL ( 1120 calls)
addusdens : 0.21s CPU 0.22s WALL ( 16 calls)
Called by *egterg:
h_psi : 3.52s CPU 3.84s WALL ( 3733 calls)
s_psi : 0.18s CPU 0.29s WALL ( 3733 calls)
g_psi : 0.01s CPU 0.01s WALL ( 2543 calls)
cdiaghg : 2.25s CPU 2.48s WALL ( 3663 calls)
Called by h_psi:
h_psi:pot : 3.50s CPU 3.82s WALL ( 3733 calls)
h_psi:calbec : 0.28s CPU 0.34s WALL ( 3733 calls)
vloc_psi : 2.90s CPU 3.15s WALL ( 3733 calls)
add_vuspsi : 0.31s CPU 0.32s WALL ( 3733 calls)
General routines
calbec : 0.38s CPU 0.45s WALL ( 4853 calls)
fft : 0.06s CPU 0.07s WALL ( 539 calls)
ffts : 0.01s CPU 0.01s WALL ( 132 calls)
fftw : 2.46s CPU 2.73s WALL ( 209360 calls)
interpolate : 0.02s CPU 0.02s WALL ( 132 calls)
davcio : 0.00s CPU 0.00s WALL ( 70 calls)
Parallel routines
fft_scatter : 1.07s CPU 1.23s WALL ( 210031 calls)
PWSCF : 9.10s CPU 10.29s WALL
This run was terminated on: 15: 8:53 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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