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Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15: 8:53
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)
16 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= 22 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
cart. coord. in units 2pi/alat
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 0.1875000 0.0625000), wk = 0.0540541
k( 19) = ( 0.1875000 0.3125000 0.0625000), wk = 0.0540541
k( 20) = ( 0.3125000 0.0625000 0.1875000), wk = 0.0540541
k( 21) = ( 0.1875000 0.4375000 0.0625000), wk = 0.0540541
k( 22) = ( 0.4375000 0.0625000 0.1875000), wk = 0.0540541
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 > 2.44Mb
Estimated total allocated dynamical RAM > 9.76Mb
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) = 0.00000000
==============================================================================
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
constrained theta [deg] : 90.000000
==============================================================================
Starting wfc are 12 randomized atomic wfcs + 4 random wfc
total cpu time spent up to now is 0.3 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) = 0.00000000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.573109
magnetization : 3.219500 -0.000000 0.000000
magnetization/charge: 0.489799 -0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.219500 90.000000 -0.000000
constrained theta [deg] : 90.000000
==============================================================================
total cpu time spent up to now is 0.6 secs
total energy = -55.69281143 Ry
Harris-Foulkes estimate = -55.74053063 Ry
estimated scf accuracy < 0.20240992 Ry
total magnetization = 2.96 -0.00 0.00 Bohr mag/cell
absolute magnetization = 2.96 Bohr mag/cell
lambda = 1.00 Ry
iteration # 2 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 2.53E-03, avg # of iterations = 1.0
constraint energy (Ryd) = 0.00000000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.450760
magnetization : 3.068289 0.000000 0.000000
magnetization/charge: 0.475648 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.068289 90.000000 0.000000
constrained theta [deg] : 90.000000
==============================================================================
total cpu time spent up to now is 0.7 secs
total energy = -55.68005074 Ry
Harris-Foulkes estimate = -55.70226914 Ry
estimated scf accuracy < 0.06290691 Ry
total magnetization = 3.05 0.00 -0.00 Bohr mag/cell
absolute magnetization = 3.05 Bohr mag/cell
lambda = 1.00 Ry
iteration # 3 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 7.86E-04, avg # of iterations = 2.0
constraint energy (Ryd) = 0.00000000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.431395
magnetization : 3.032289 0.000000 0.000000
magnetization/charge: 0.471482 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.032289 90.000000 0.000000
constrained theta [deg] : 90.000000
==============================================================================
total cpu time spent up to now is 0.9 secs
total energy = -55.69825021 Ry
Harris-Foulkes estimate = -55.69347303 Ry
estimated scf accuracy < 0.00283591 Ry
total magnetization = 3.15 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 3.15 Bohr mag/cell
lambda = 1.00 Ry
iteration # 4 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 3.54E-05, avg # of iterations = 3.9
constraint energy (Ryd) = 0.00000000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.404682
magnetization : 2.995706 -0.000000 0.000000
magnetization/charge: 0.467737 -0.000000 0.000000
polar coord.: r, theta, phi [deg] : 2.995706 90.000000 -0.000000
constrained theta [deg] : 90.000000
==============================================================================
total cpu time spent up to now is 1.2 secs
total energy = -55.69938405 Ry
Harris-Foulkes estimate = -55.69892977 Ry
estimated scf accuracy < 0.00070691 Ry
total magnetization = 3.12 -0.00 0.00 Bohr mag/cell
absolute magnetization = 3.12 Bohr mag/cell
lambda = 1.00 Ry
iteration # 5 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 8.84E-06, avg # of iterations = 2.4
constraint energy (Ryd) = 0.00000000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.413861
magnetization : 3.018460 -0.000000 0.000000
magnetization/charge: 0.470615 -0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.018460 90.000000 -0.000000
constrained theta [deg] : 90.000000
==============================================================================
total cpu time spent up to now is 1.4 secs
total energy = -55.69965009 Ry
Harris-Foulkes estimate = -55.69965743 Ry
estimated scf accuracy < 0.00004710 Ry
total magnetization = 3.13 -0.00 0.00 Bohr mag/cell
absolute magnetization = 3.13 Bohr mag/cell
lambda = 1.00 Ry
iteration # 6 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 5.89E-07, avg # of iterations = 3.1
constraint energy (Ryd) = 0.00000000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.415272
magnetization : 3.027569 -0.000000 0.000000
magnetization/charge: 0.471932 -0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.027569 90.000000 -0.000000
constrained theta [deg] : 90.000000
==============================================================================
total cpu time spent up to now is 1.7 secs
total energy = -55.69967476 Ry
Harris-Foulkes estimate = -55.69967390 Ry
estimated scf accuracy < 0.00001852 Ry
total magnetization = 3.14 0.00 0.00 Bohr mag/cell
absolute magnetization = 3.14 Bohr mag/cell
lambda = 1.00 Ry
iteration # 7 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 2.32E-07, avg # of iterations = 1.0
constraint energy (Ryd) = 0.00000000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.412010
magnetization : 3.055897 0.000000 -0.000000
magnetization/charge: 0.476590 0.000000 -0.000000
polar coord.: r, theta, phi [deg] : 3.055897 90.000000 0.000000
constrained theta [deg] : 90.000000
==============================================================================
total cpu time spent up to now is 1.8 secs
total energy = -55.69966598 Ry
Harris-Foulkes estimate = -55.69967667 Ry
estimated scf accuracy < 0.00001102 Ry
total magnetization = 3.15 0.00 -0.00 Bohr mag/cell
absolute magnetization = 3.15 Bohr mag/cell
lambda = 1.00 Ry
iteration # 8 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.38E-07, avg # of iterations = 2.0
constraint energy (Ryd) = 0.00000000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.412015
magnetization : 3.064206 0.000000 -0.000000
magnetization/charge: 0.477885 0.000000 -0.000000
polar coord.: r, theta, phi [deg] : 3.064206 90.000000 0.000000
constrained theta [deg] : 90.000000
==============================================================================
total cpu time spent up to now is 2.0 secs
total energy = -55.69968180 Ry
Harris-Foulkes estimate = -55.69968195 Ry
estimated scf accuracy < 0.00000121 Ry
total magnetization = 3.17 -0.00 0.00 Bohr mag/cell
absolute magnetization = 3.17 Bohr mag/cell
lambda = 1.00 Ry
iteration # 9 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.51E-08, avg # of iterations = 2.7
constraint energy (Ryd) = 0.00000000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.412390
magnetization : 3.062451 0.000000 -0.000000
magnetization/charge: 0.477583 0.000000 -0.000000
polar coord.: r, theta, phi [deg] : 3.062451 90.000000 0.000000
constrained theta [deg] : 90.000000
==============================================================================
total cpu time spent up to now is 2.2 secs
total energy = -55.69968323 Ry
Harris-Foulkes estimate = -55.69968286 Ry
estimated scf accuracy < 0.00000054 Ry
total magnetization = 3.18 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 3.18 Bohr mag/cell
lambda = 1.00 Ry
iteration # 10 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 6.71E-09, avg # of iterations = 1.8
constraint energy (Ryd) = 0.00000000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.412611
magnetization : 3.063548 -0.000000 0.000000
magnetization/charge: 0.477738 -0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.063548 90.000000 -0.000000
constrained theta [deg] : 90.000000
==============================================================================
total cpu time spent up to now is 2.4 secs
total energy = -55.69968366 Ry
Harris-Foulkes estimate = -55.69968336 Ry
estimated scf accuracy < 0.00000004 Ry
total magnetization = 3.18 0.00 0.00 Bohr mag/cell
absolute magnetization = 3.18 Bohr mag/cell
lambda = 1.00 Ry
iteration # 11 ecut= 25.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 5.28E-10, avg # of iterations = 3.5
constraint energy (Ryd) = 0.00000000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.412628
magnetization : 3.063477 -0.000000 0.000000
magnetization/charge: 0.477726 -0.000000 0.000000
polar coord.: r, theta, phi [deg] : 3.063477 90.000000 -0.000000
constrained theta [deg] : 90.000000
==============================================================================
total cpu time spent up to now is 2.6 secs
End of self-consistent calculation
k = 0.0625 0.0625 0.0625 ( 141 PWs) bands (ev):
5.6976 6.4710 11.6772 11.6773 11.9040 13.4680 13.4680 14.6643
14.6643 14.9258 16.5282 16.5283 38.7457 38.7457 39.4535 39.4535
k = 0.0625 0.0625 0.1875 ( 148 PWs) bands (ev):
6.3625 7.1448 11.5807 11.6588 12.2026 13.1725 13.6070 14.5302
14.6024 15.2524 16.1628 16.7007 36.2586 37.2024 37.8445 38.7810
k = 0.0625 0.0625 0.3125 ( 152 PWs) bands (ev):
7.5615 8.3878 11.6162 11.6486 12.6210 12.6637 13.8659 14.4965
14.5194 15.5615 15.7137 16.9738 33.8661 35.0496 35.4791 36.6427
k = 0.0625 0.0625 0.4375 ( 156 PWs) bands (ev):
8.9394 9.9421 11.4569 11.8360 12.3100 13.1162 14.0831 14.4084
14.7056 15.2279 16.2733 17.3570 31.7404 32.7147 33.1543 34.0017
k = 0.0625 0.0625 0.5625 ( 148 PWs) bands (ev):
9.8489 10.8063 11.2898 12.1933 12.5752 13.2447 13.6125 15.0880
15.5270 15.8162 16.8415 18.2394 29.6280 30.1011 31.1490 31.4632
k = 0.0625 0.0625 0.6875 ( 146 PWs) bands (ev):
9.9296 10.1060 11.8335 12.4096 12.7225 13.1738 14.0663 15.6757
16.2012 17.3614 18.3362 20.1535 27.4632 27.7465 28.9141 29.0795
k = 0.0625 0.0625 0.8125 ( 144 PWs) bands (ev):
9.5654 9.5728 11.6860 11.7778 13.4303 13.8865 14.3759 16.5074
17.0648 17.7260 21.5119 22.9169 25.5706 25.8420 26.8448 27.0460
k = 0.0625 0.0625 0.9375 ( 143 PWs) bands (ev):
9.2749 9.2749 11.4417 11.4417 14.0746 14.4153 14.4153 17.3225
17.7667 17.7668 24.4156 24.4157 24.8001 25.5002 25.5002 25.8538
k = 0.0625 0.1875 0.1875 ( 151 PWs) bands (ev):
6.9744 7.7800 11.3179 11.5670 12.6777 13.2537 13.5300 14.2183
14.4051 15.7706 16.2904 16.6107 33.9646 35.1500 36.7272 37.6012
k = 0.0625 0.1875 0.3125 ( 152 PWs) bands (ev):
8.0237 8.9277 11.1743 11.5494 13.0279 13.2371 13.7501 14.0194
14.1914 16.0455 16.3840 16.8492 31.1771 32.5567 34.9136 35.9059
k = 0.0625 0.1875 0.4375 ( 153 PWs) bands (ev):
9.1040 10.3061 11.1873 11.5425 12.8521 13.6983 13.7937 14.1436
14.4648 15.8367 16.9225 17.3639 28.6265 30.1621 32.6051 33.8030
k = 0.1875 0.0625 0.0625 ( 148 PWs) bands (ev):
6.3625 7.1448 11.5807 11.6588 12.2027 13.1726 13.6069 14.5302
14.6024 15.2524 16.1629 16.7006 36.2586 37.2024 37.8445 38.7810
k = 0.3125 0.0625 0.0625 ( 152 PWs) bands (ev):
7.5615 8.3878 11.6162 11.6486 12.6210 12.6637 13.8658 14.4965
14.5194 15.5615 15.7138 16.9738 33.8661 35.0497 35.4791 36.6427
k = 0.4375 0.0625 0.0625 ( 156 PWs) bands (ev):
8.9394 9.9421 11.4570 11.8360 12.3100 13.1163 14.0832 14.4084
14.7056 15.2279 16.2733 17.3569 31.7404 32.7146 33.1543 34.0017
k = 0.5625 0.0625 0.0625 ( 148 PWs) bands (ev):
9.8489 10.8063 11.2898 12.1933 12.5752 13.2447 13.6125 15.0880
15.5270 15.8162 16.8415 18.2394 29.6280 30.1011 31.1490 31.4632
k = 0.6875 0.0625 0.0625 ( 146 PWs) bands (ev):
9.9295 10.1060 11.8335 12.4096 12.7225 13.1738 14.0664 15.6757
16.2012 17.3614 18.3361 20.1535 27.4632 27.7465 28.9141 29.0795
k = 0.8125 0.0625 0.0625 ( 144 PWs) bands (ev):
9.5654 9.5728 11.6860 11.7778 13.4303 13.8864 14.3759 16.5074
17.0648 17.7260 21.5119 22.9169 25.5706 25.8420 26.8448 27.0460
k = 0.1875 0.1875 0.0625 ( 151 PWs) bands (ev):
6.9744 7.7800 11.3179 11.5669 12.6777 13.2537 13.5300 14.2183
14.4051 15.7707 16.2905 16.6106 33.9646 35.1500 36.7272 37.6012
k = 0.1875 0.3125 0.0625 ( 152 PWs) bands (ev):
8.0237 8.9277 11.1743 11.5494 13.0279 13.2371 13.7501 14.0194
14.1914 16.0455 16.3840 16.8492 31.1771 32.5567 34.9136 35.9059
k = 0.3125 0.0625 0.1875 ( 152 PWs) bands (ev):
8.0237 8.9277 11.1743 11.5494 13.0279 13.2371 13.7501 14.0194
14.1914 16.0455 16.3840 16.8491 31.1771 32.5567 34.9136 35.9059
k = 0.1875 0.4375 0.0625 ( 153 PWs) bands (ev):
9.1040 10.3062 11.1873 11.5425 12.8521 13.6983 13.7937 14.1436
14.4648 15.8367 16.9225 17.3638 28.6265 30.1621 32.6051 33.8030
k = 0.4375 0.0625 0.1875 ( 153 PWs) bands (ev):
9.1040 10.3062 11.1873 11.5425 12.8521 13.6983 13.7937 14.1436
14.4648 15.8367 16.9225 17.3638 28.6265 30.1621 32.6051 33.8030
the Fermi energy is 14.6623 ev
! total energy = -55.69968434 Ry
Harris-Foulkes estimate = -55.69968369 Ry
estimated scf accuracy < 1.5E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 8.92935444 Ry
hartree contribution = 6.13364617 Ry
xc contribution = -26.12196130 Ry
ewald contribution = -44.64461207 Ry
smearing contrib. (-TS) = 0.00388842 Ry
total magnetization = 3.18 -0.00 0.00 Bohr mag/cell
absolute magnetization = 3.18 Bohr mag/cell
lambda = 1.00 Ry
convergence has been achieved in 11 iterations
Writing output data file fe.save
init_run : 0.18s CPU 0.20s WALL ( 1 calls)
electrons : 2.16s CPU 2.35s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.04s CPU 0.04s WALL ( 1 calls)
potinit : 0.00s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 1.69s CPU 1.84s WALL ( 11 calls)
sum_band : 0.35s CPU 0.38s WALL ( 11 calls)
v_of_rho : 0.03s CPU 0.03s WALL ( 12 calls)
newd : 0.06s CPU 0.07s WALL ( 12 calls)
mix_rho : 0.02s CPU 0.01s WALL ( 11 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.02s WALL ( 506 calls)
cegterg : 1.66s CPU 1.79s WALL ( 242 calls)
Called by sum_band:
sum_band:bec : 0.01s CPU 0.02s WALL ( 242 calls)
addusdens : 0.15s CPU 0.15s WALL ( 11 calls)
Called by *egterg:
h_psi : 0.74s CPU 0.82s WALL ( 872 calls)
s_psi : 0.06s CPU 0.07s WALL ( 872 calls)
g_psi : 0.01s CPU 0.00s WALL ( 608 calls)
cdiaghg : 0.56s CPU 0.60s WALL ( 850 calls)
Called by h_psi:
h_psi:pot : 0.74s CPU 0.82s WALL ( 872 calls)
h_psi:calbec : 0.07s CPU 0.07s WALL ( 872 calls)
vloc_psi : 0.60s CPU 0.67s WALL ( 872 calls)
add_vuspsi : 0.06s CPU 0.07s WALL ( 872 calls)
General routines
calbec : 0.09s CPU 0.09s WALL ( 1114 calls)
fft : 0.05s CPU 0.05s WALL ( 374 calls)
ffts : 0.00s CPU 0.00s WALL ( 92 calls)
fftw : 0.50s CPU 0.58s WALL ( 46364 calls)
interpolate : 0.02s CPU 0.01s WALL ( 92 calls)
davcio : 0.00s CPU 0.00s WALL ( 22 calls)
Parallel routines
fft_scatter : 0.19s CPU 0.26s WALL ( 46830 calls)
PWSCF : 2.51s CPU 2.74s WALL
This run was terminated on: 15: 8:56 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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