Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15: 8:56 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-09 mixing beta = 0.3000 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) 2 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= 32 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 cart. coord. in units 2pi/alat 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 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 > 2.62Mb Estimated total allocated dynamical RAM > 10.49Mb 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 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 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=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 12.8 External magnetic field: 0.13041 0.17364 0.21708 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.446180 magnetization : 0.234252 0.311752 0.390296 magnetization/charge: 0.036340 0.048362 0.060547 polar coord.: r, theta, phi [deg] : 0.551720 44.974813 53.078660 ============================================================================== total cpu time spent up to now is 1.4 secs total energy = -49.81649802 Ry Harris-Foulkes estimate = -91.11028285 Ry estimated scf accuracy < 2.17507261 Ry total magnetization = -3.41 -4.52 -5.66 Bohr mag/cell absolute magnetization = 8.00 Bohr mag/cell Magnetic field = 0.1304052 0.1736446 0.2170838 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 = 6.2 External magnetic field: -0.20547 -0.27345 -0.34190 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.429055 magnetization : 0.513925 0.684159 0.855796 magnetization/charge: 0.079938 0.106417 0.133114 polar coord.: r, theta, phi [deg] : 1.210198 44.996194 53.086957 ============================================================================== total cpu time spent up to now is 2.0 secs total energy = -54.07108776 Ry Harris-Foulkes estimate = -56.28684388 Ry estimated scf accuracy < 0.19949970 Ry total magnetization = 1.60 2.13 2.66 Bohr mag/cell absolute magnetization = 3.77 Bohr mag/cell Magnetic field = -0.2054685 -0.2734461 -0.3419022 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 = 4.8 External magnetic field: 0.07361 0.09803 0.12255 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.407012 magnetization : 0.264516 0.352259 0.440739 magnetization/charge: 0.041285 0.054980 0.068790 polar coord.: r, theta, phi [deg] : 0.623142 44.985555 53.096658 ============================================================================== total cpu time spent up to now is 2.4 secs total energy = -53.83684993 Ry Harris-Foulkes estimate = -57.46617807 Ry estimated scf accuracy < 0.65772690 Ry total magnetization = -1.98 -2.64 -3.30 Bohr mag/cell absolute magnetization = 4.67 Bohr mag/cell Magnetic field = 0.0736050 0.0980264 0.1225453 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: -0.00136 -0.00180 -0.00226 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.412540 magnetization : 0.330351 0.439992 0.550363 magnetization/charge: 0.051516 0.068614 0.085826 polar coord.: r, theta, phi [deg] : 0.778219 44.991766 53.100352 ============================================================================== total cpu time spent up to now is 2.6 secs total energy = -55.41851629 Ry Harris-Foulkes estimate = -55.87444280 Ry estimated scf accuracy < 0.14283579 Ry total magnetization = 1.36 1.81 2.26 Bohr mag/cell absolute magnetization = 3.19 Bohr mag/cell Magnetic field = -0.0013598 -0.0017993 -0.0022634 Ry lambda = 0.50 Ry iteration # 5 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.79E-03, avg # of iterations = 1.0 External magnetic field: 0.00030 0.00041 0.00051 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.411866 magnetization : 0.328688 0.437786 0.547593 magnetization/charge: 0.051262 0.068277 0.085403 polar coord.: r, theta, phi [deg] : 0.774306 44.992067 53.100950 ============================================================================== total cpu time spent up to now is 2.8 secs total energy = -55.54623078 Ry Harris-Foulkes estimate = -55.54520752 Ry estimated scf accuracy < 0.00304632 Ry total magnetization = 0.42 0.56 0.70 Bohr mag/cell absolute magnetization = 1.02 Bohr mag/cell Magnetic field = 0.0003019 0.0004142 0.0005061 Ry lambda = 0.50 Ry iteration # 6 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.81E-05, avg # of iterations = 4.2 External magnetic field: -0.03701 -0.04912 -0.06130 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.417572 magnetization : 0.353414 0.470756 0.588527 magnetization/charge: 0.055070 0.073354 0.091706 polar coord.: r, theta, phi [deg] : 0.832392 45.006123 53.103038 ============================================================================== total cpu time spent up to now is 3.2 secs total energy = -55.52012267 Ry Harris-Foulkes estimate = -55.54679882 Ry estimated scf accuracy < 0.00487871 Ry total magnetization = 0.47 0.62 0.78 Bohr mag/cell absolute magnetization = 1.13 Bohr mag/cell Magnetic field = -0.0370119 -0.0491246 -0.0613040 Ry lambda = 0.50 Ry iteration # 7 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.81E-05, avg # of iterations = 2.1 External magnetic field: -0.03825 -0.05084 -0.06350 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.417748 magnetization : 0.353052 0.470329 0.588046 magnetization/charge: 0.055012 0.073286 0.091628 polar coord.: r, theta, phi [deg] : 0.831657 45.002351 53.106314 ============================================================================== total cpu time spent up to now is 3.5 secs total energy = -55.65923133 Ry Harris-Foulkes estimate = -55.65140308 Ry estimated scf accuracy < 0.15711077 Ry total magnetization = -0.72 -0.95 -1.19 Bohr mag/cell absolute magnetization = 1.68 Bohr mag/cell Magnetic field = -0.0382548 -0.0508370 -0.0634980 Ry lambda = 0.50 Ry iteration # 8 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.81E-05, avg # of iterations = 1.0 External magnetic field: -0.05848 -0.07086 -0.08225 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.421632 magnetization : 0.354437 0.465730 0.576300 magnetization/charge: 0.055194 0.072525 0.089744 polar coord.: r, theta, phi [deg] : 0.821372 45.441987 52.727532 ============================================================================== total cpu time spent up to now is 3.7 secs total energy = -55.74890428 Ry Harris-Foulkes estimate = -55.65931116 Ry estimated scf accuracy < 0.16275263 Ry total magnetization = -0.74 -0.98 -1.22 Bohr mag/cell absolute magnetization = 1.73 Bohr mag/cell Magnetic field = -0.0584754 -0.0708561 -0.0822452 Ry lambda = 0.50 Ry iteration # 9 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.81E-05, avg # of iterations = 2.3 External magnetic field: -0.08424 -0.11219 -0.14033 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.436380 magnetization : 0.333368 0.444297 0.555214 magnetization/charge: 0.051794 0.069029 0.086262 polar coord.: r, theta, phi [deg] : 0.785364 45.012561 53.118127 ============================================================================== total cpu time spent up to now is 3.9 secs total energy = -56.01296992 Ry Harris-Foulkes estimate = -55.75837156 Ry estimated scf accuracy < 0.23075211 Ry total magnetization = -1.13 -1.33 -1.51 Bohr mag/cell absolute magnetization = 2.31 Bohr mag/cell Magnetic field = -0.0842380 -0.1121867 -0.1403282 Ry lambda = 0.50 Ry iteration # 10 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.81E-05, avg # of iterations = 1.8 External magnetic field: 0.05645 0.07583 0.09542 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.448827 magnetization : 0.202214 0.268874 0.335538 magnetization/charge: 0.031357 0.041693 0.052031 polar coord.: r, theta, phi [deg] : 0.475152 45.075902 53.053937 ============================================================================== total cpu time spent up to now is 4.2 secs total energy = -54.77215783 Ry Harris-Foulkes estimate = -56.06565862 Ry estimated scf accuracy < 0.35008999 Ry total magnetization = -1.38 -1.83 -2.29 Bohr mag/cell absolute magnetization = 3.24 Bohr mag/cell Magnetic field = 0.0564532 0.0758339 0.0954168 Ry lambda = 0.50 Ry iteration # 11 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.81E-05, avg # of iterations = 1.8 External magnetic field: 0.01243 0.01662 0.02084 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.432486 magnetization : 0.255314 0.340159 0.425077 magnetization/charge: 0.039691 0.052881 0.066083 polar coord.: r, theta, phi [deg] : 0.601318 45.016055 53.109115 ============================================================================== total cpu time spent up to now is 4.4 secs total energy = -55.47497356 Ry Harris-Foulkes estimate = -55.75097366 Ry estimated scf accuracy < 0.16743558 Ry total magnetization = 1.38 1.85 2.33 Bohr mag/cell absolute magnetization = 3.28 Bohr mag/cell Magnetic field = 0.0124348 0.0166190 0.0208381 Ry lambda = 0.50 Ry iteration # 12 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.81E-05, avg # of iterations = 1.6 External magnetic field: -0.03298 -0.04438 -0.05585 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.432172 magnetization : 0.338911 0.451581 0.565119 magnetization/charge: 0.052690 0.070207 0.087858 polar coord.: r, theta, phi [deg] : 0.798840 44.974232 53.111827 ============================================================================== total cpu time spent up to now is 4.7 secs total energy = -55.47814377 Ry Harris-Foulkes estimate = -55.56251987 Ry estimated scf accuracy < 0.03393747 Ry total magnetization = 0.68 0.91 1.14 Bohr mag/cell absolute magnetization = 1.62 Bohr mag/cell Magnetic field = -0.0329773 -0.0443775 -0.0558526 Ry lambda = 0.50 Ry iteration # 13 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.81E-05, avg # of iterations = 1.1 External magnetic field: -0.01132 -0.01434 -0.01865 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.419337 magnetization : 0.353420 0.469213 0.587808 magnetization/charge: 0.055056 0.073094 0.091568 polar coord.: r, theta, phi [deg] : 0.831014 44.981249 53.012251 ============================================================================== total cpu time spent up to now is 4.9 secs total energy = -55.49795526 Ry Harris-Foulkes estimate = -55.63285594 Ry estimated scf accuracy < 0.14285564 Ry total magnetization = -0.64 -0.87 -1.10 Bohr mag/cell absolute magnetization = 1.54 Bohr mag/cell Magnetic field = -0.0113168 -0.0143410 -0.0186538 Ry lambda = 0.50 Ry iteration # 14 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.81E-05, avg # of iterations = 2.0 External magnetic field: 0.00661 0.00581 0.00944 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.432727 magnetization : 0.249428 0.335612 0.417213 magnetization/charge: 0.038775 0.052173 0.064858 polar coord.: r, theta, phi [deg] : 0.590691 45.064326 53.380097 ============================================================================== total cpu time spent up to now is 5.1 secs total energy = -55.53370092 Ry Harris-Foulkes estimate = -55.54656684 Ry estimated scf accuracy < 0.00803736 Ry total magnetization = 0.13 0.21 0.23 Bohr mag/cell absolute magnetization = 0.48 Bohr mag/cell Magnetic field = 0.0066147 0.0058126 0.0094408 Ry lambda = 0.50 Ry iteration # 15 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.81E-05, avg # of iterations = 2.1 External magnetic field: 0.00422 0.00379 0.00571 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.433781 magnetization : 0.258483 0.346373 0.431881 magnetization/charge: 0.040176 0.053837 0.067127 polar coord.: r, theta, phi [deg] : 0.610990 45.020458 53.267616 ============================================================================== total cpu time spent up to now is 5.4 secs total energy = -55.54658108 Ry Harris-Foulkes estimate = -55.54793891 Ry estimated scf accuracy < 0.01970979 Ry total magnetization = 0.54 0.62 0.85 Bohr mag/cell absolute magnetization = 1.18 Bohr mag/cell Magnetic field = 0.0042210 0.0037875 0.0057139 Ry lambda = 0.50 Ry iteration # 16 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.81E-05, avg # of iterations = 1.2 External magnetic field: -0.00266 -0.00334 -0.00457 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.421487 magnetization : 0.300412 0.400006 0.500558 magnetization/charge: 0.046782 0.062292 0.077950 polar coord.: r, theta, phi [deg] : 0.707680 44.982477 53.092775 ============================================================================== total cpu time spent up to now is 5.7 secs total energy = -55.54332020 Ry Harris-Foulkes estimate = -55.54682517 Ry estimated scf accuracy < 0.01585888 Ry total magnetization = 0.48 0.58 0.75 Bohr mag/cell absolute magnetization = 1.06 Bohr mag/cell Magnetic field = -0.0026550 -0.0033352 -0.0045745 Ry lambda = 0.50 Ry iteration # 17 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.81E-05, avg # of iterations = 2.1 External magnetic field: -0.00889 -0.01270 -0.01921 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.391374 magnetization : 0.342071 0.456848 0.574645 magnetization/charge: 0.053521 0.071479 0.089909 polar coord.: r, theta, phi [deg] : 0.809901 44.803740 53.175529 ============================================================================== total cpu time spent up to now is 5.9 secs total energy = -55.54150515 Ry Harris-Foulkes estimate = -55.54532205 Ry estimated scf accuracy < 0.00259876 Ry total magnetization = 0.34 0.46 0.56 Bohr mag/cell absolute magnetization = 0.82 Bohr mag/cell Magnetic field = -0.0088909 -0.0126991 -0.0192056 Ry lambda = 0.50 Ry iteration # 18 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.25E-05, avg # of iterations = 2.2 External magnetic field: -0.00920 -0.01081 -0.01382 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.397451 magnetization : 0.334697 0.444722 0.556454 magnetization/charge: 0.052317 0.069516 0.086981 polar coord.: r, theta, phi [deg] : 0.787046 45.007357 53.034919 ============================================================================== total cpu time spent up to now is 6.2 secs total energy = -55.54499409 Ry Harris-Foulkes estimate = -55.54664707 Ry estimated scf accuracy < 0.00898727 Ry total magnetization = 0.23 0.27 0.22 Bohr mag/cell absolute magnetization = 0.55 Bohr mag/cell Magnetic field = -0.0092038 -0.0108079 -0.0138211 Ry lambda = 0.50 Ry iteration # 19 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.25E-05, avg # of iterations = 1.0 External magnetic field: 0.00782 0.01139 0.01391 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.421662 magnetization : 0.268539 0.357166 0.446413 magnetization/charge: 0.041818 0.055619 0.069517 polar coord.: r, theta, phi [deg] : 0.631637 45.028440 53.061948 ============================================================================== total cpu time spent up to now is 6.4 secs total energy = -55.53741602 Ry Harris-Foulkes estimate = -55.54547527 Ry estimated scf accuracy < 0.00406916 Ry total magnetization = 0.19 0.31 0.38 Bohr mag/cell absolute magnetization = 0.63 Bohr mag/cell Magnetic field = 0.0078165 0.0113851 0.0139102 Ry lambda = 0.50 Ry iteration # 20 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.25E-05, avg # of iterations = 2.2 External magnetic field: -0.00284 -0.00302 -0.00409 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.414157 magnetization : 0.309277 0.411325 0.514376 magnetization/charge: 0.048218 0.064128 0.080194 polar coord.: r, theta, phi [deg] : 0.727615 45.013939 53.060314 ============================================================================== total cpu time spent up to now is 6.7 secs total energy = -55.53932807 Ry Harris-Foulkes estimate = -55.55427833 Ry estimated scf accuracy < 0.02003596 Ry total magnetization = 0.60 0.83 1.02 Bohr mag/cell absolute magnetization = 1.45 Bohr mag/cell Magnetic field = -0.0028409 -0.0030193 -0.0040936 Ry lambda = 0.50 Ry iteration # 21 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.25E-05, avg # of iterations = 1.5 External magnetic field: -0.00255 -0.00330 -0.00403 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.412864 magnetization : 0.309166 0.411905 0.514795 magnetization/charge: 0.048210 0.064231 0.080275 polar coord.: r, theta, phi [deg] : 0.728192 45.012725 53.108975 ============================================================================== total cpu time spent up to now is 7.0 secs total energy = -55.54517557 Ry Harris-Foulkes estimate = -55.54517029 Ry estimated scf accuracy < 0.00090151 Ry total magnetization = 0.36 0.50 0.62 Bohr mag/cell absolute magnetization = 0.90 Bohr mag/cell Magnetic field = -0.0025463 -0.0032969 -0.0040254 Ry lambda = 0.50 Ry iteration # 22 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.13E-05, avg # of iterations = 1.0 External magnetic field: -0.00446 -0.00582 -0.00716 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.411868 magnetization : 0.314562 0.418977 0.523598 magnetization/charge: 0.049059 0.065344 0.081661 polar coord.: r, theta, phi [deg] : 0.740706 45.017596 53.101316 ============================================================================== total cpu time spent up to now is 7.3 secs total energy = -55.54459261 Ry Harris-Foulkes estimate = -55.54518521 Ry estimated scf accuracy < 0.00090991 Ry total magnetization = 0.37 0.49 0.62 Bohr mag/cell absolute magnetization = 0.91 Bohr mag/cell Magnetic field = -0.0044594 -0.0058221 -0.0071602 Ry lambda = 0.50 Ry iteration # 23 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.13E-05, avg # of iterations = 1.0 External magnetic field: -0.00216 -0.00273 -0.00276 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.411334 magnetization : 0.307168 0.408953 0.510042 magnetization/charge: 0.047910 0.063786 0.079553 polar coord.: r, theta, phi [deg] : 0.722314 45.079746 53.089520 ============================================================================== total cpu time spent up to now is 7.5 secs total energy = -55.54489842 Ry Harris-Foulkes estimate = -55.54483893 Ry estimated scf accuracy < 0.00021549 Ry total magnetization = 0.31 0.42 0.53 Bohr mag/cell absolute magnetization = 0.79 Bohr mag/cell Magnetic field = -0.0021624 -0.0027343 -0.0027576 Ry lambda = 0.50 Ry iteration # 24 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.69E-06, avg # of iterations = 1.0 External magnetic field: -0.00533 -0.00712 -0.00816 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.411096 magnetization : 0.311953 0.415501 0.518003 magnetization/charge: 0.048658 0.064810 0.080798 polar coord.: r, theta, phi [deg] : 0.733678 45.086694 53.101274 ============================================================================== total cpu time spent up to now is 7.8 secs total energy = -55.54395917 Ry Harris-Foulkes estimate = -55.54533752 Ry estimated scf accuracy < 0.00113111 Ry total magnetization = 0.38 0.51 0.66 Bohr mag/cell absolute magnetization = 0.94 Bohr mag/cell Magnetic field = -0.0053300 -0.0071249 -0.0081571 Ry lambda = 0.50 Ry iteration # 25 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.69E-06, avg # of iterations = 1.0 External magnetic field: -0.00539 -0.00730 -0.00858 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.411853 magnetization : 0.312661 0.416735 0.519892 magnetization/charge: 0.048763 0.064994 0.081083 polar coord.: r, theta, phi [deg] : 0.736011 45.060165 53.120437 ============================================================================== total cpu time spent up to now is 8.0 secs total energy = -55.54486096 Ry Harris-Foulkes estimate = -55.54483524 Ry estimated scf accuracy < 0.00008127 Ry total magnetization = 0.28 0.37 0.48 Bohr mag/cell absolute magnetization = 0.71 Bohr mag/cell Magnetic field = -0.0053907 -0.0073033 -0.0085755 Ry lambda = 0.50 Ry iteration # 26 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-06, avg # of iterations = 1.0 External magnetic field: -0.00416 -0.00540 -0.00670 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.411908 magnetization : 0.312260 0.416119 0.519964 magnetization/charge: 0.048700 0.064898 0.081094 polar coord.: r, theta, phi [deg] : 0.735543 45.015775 53.115024 ============================================================================== total cpu time spent up to now is 8.2 secs total energy = -55.54463991 Ry Harris-Foulkes estimate = -55.54486505 Ry estimated scf accuracy < 0.00011357 Ry total magnetization = 0.27 0.36 0.47 Bohr mag/cell absolute magnetization = 0.70 Bohr mag/cell Magnetic field = -0.0041561 -0.0053986 -0.0066957 Ry lambda = 0.50 Ry iteration # 27 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-06, avg # of iterations = 1.0 External magnetic field: -0.00452 -0.00616 -0.00803 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.412106 magnetization : 0.313261 0.417779 0.522467 magnetization/charge: 0.048855 0.065155 0.081481 polar coord.: r, theta, phi [deg] : 0.738677 44.984256 53.136586 ============================================================================== total cpu time spent up to now is 8.4 secs total energy = -55.54475264 Ry Harris-Foulkes estimate = -55.54479755 Ry estimated scf accuracy < 0.00004564 Ry total magnetization = 0.32 0.43 0.54 Bohr mag/cell absolute magnetization = 0.80 Bohr mag/cell Magnetic field = -0.0045244 -0.0061557 -0.0080251 Ry lambda = 0.50 Ry iteration # 28 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.70E-07, avg # of iterations = 1.0 External magnetic field: -0.00472 -0.00622 -0.00767 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.412069 magnetization : 0.313024 0.417211 0.521265 magnetization/charge: 0.048818 0.065066 0.081294 polar coord.: r, theta, phi [deg] : 0.737405 45.017501 53.119893 ============================================================================== total cpu time spent up to now is 8.8 secs total energy = -55.54478440 Ry Harris-Foulkes estimate = -55.54479025 Ry estimated scf accuracy < 0.00000658 Ry total magnetization = 0.31 0.41 0.49 Bohr mag/cell absolute magnetization = 0.75 Bohr mag/cell Magnetic field = -0.0047231 -0.0062196 -0.0076746 Ry lambda = 0.50 Ry iteration # 29 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.23E-08, avg # of iterations = 1.0 External magnetic field: -0.00473 -0.00624 -0.00778 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.412162 magnetization : 0.312891 0.417083 0.521263 magnetization/charge: 0.048796 0.065046 0.081293 polar coord.: r, theta, phi [deg] : 0.737274 45.007573 53.123174 ============================================================================== total cpu time spent up to now is 9.1 secs total energy = -55.54478864 Ry Harris-Foulkes estimate = -55.54478713 Ry estimated scf accuracy < 0.00000204 Ry total magnetization = 0.30 0.40 0.51 Bohr mag/cell absolute magnetization = 0.76 Bohr mag/cell Magnetic field = -0.0047309 -0.0062431 -0.0077842 Ry lambda = 0.50 Ry iteration # 30 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.55E-08, avg # of iterations = 1.0 External magnetic field: -0.00461 -0.00622 -0.00762 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.412134 magnetization : 0.312583 0.416797 0.520759 magnetization/charge: 0.048749 0.065001 0.081215 polar coord.: r, theta, phi [deg] : 0.736626 45.012533 53.131430 ============================================================================== total cpu time spent up to now is 9.4 secs total energy = -55.54478542 Ry Harris-Foulkes estimate = -55.54478890 Ry estimated scf accuracy < 0.00000313 Ry total magnetization = 0.30 0.40 0.50 Bohr mag/cell absolute magnetization = 0.75 Bohr mag/cell Magnetic field = -0.0046094 -0.0062226 -0.0076210 Ry lambda = 0.50 Ry iteration # 31 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.55E-08, avg # of iterations = 1.0 External magnetic field: -0.00457 -0.00608 -0.00760 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.412143 magnetization : 0.312394 0.416502 0.520619 magnetization/charge: 0.048719 0.064955 0.081193 polar coord.: r, theta, phi [deg] : 0.736280 45.001073 53.128551 ============================================================================== total cpu time spent up to now is 9.6 secs total energy = -55.54478410 Ry Harris-Foulkes estimate = -55.54478601 Ry estimated scf accuracy < 0.00000098 Ry total magnetization = 0.30 0.40 0.51 Bohr mag/cell absolute magnetization = 0.76 Bohr mag/cell Magnetic field = -0.0045715 -0.0060848 -0.0075998 Ry lambda = 0.50 Ry iteration # 32 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.22E-08, avg # of iterations = 1.0 External magnetic field: -0.00455 -0.00606 -0.00758 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.412146 magnetization : 0.312341 0.416439 0.520544 magnetization/charge: 0.048711 0.064945 0.081181 polar coord.: r, theta, phi [deg] : 0.736168 45.000626 53.129092 ============================================================================== total cpu time spent up to now is 9.8 secs total energy = -55.54478400 Ry Harris-Foulkes estimate = -55.54478442 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 0.30 0.41 0.51 Bohr mag/cell absolute magnetization = 0.76 Bohr mag/cell Magnetic field = -0.0045529 -0.0060642 -0.0075761 Ry lambda = 0.50 Ry iteration # 33 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.74E-10, avg # of iterations = 2.4 External magnetic field: -0.00455 -0.00606 -0.00759 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.412150 magnetization : 0.312333 0.416440 0.520562 magnetization/charge: 0.048710 0.064945 0.081184 polar coord.: r, theta, phi [deg] : 0.736178 44.999441 53.129798 ============================================================================== total cpu time spent up to now is 10.1 secs total energy = -55.54478409 Ry Harris-Foulkes estimate = -55.54478402 Ry estimated scf accuracy < 1.6E-09 Ry total magnetization = 0.30 0.41 0.51 Bohr mag/cell absolute magnetization = 0.76 Bohr mag/cell Magnetic field = -0.0045493 -0.0060636 -0.0075889 Ry lambda = 0.50 Ry iteration # 34 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.05E-11, avg # of iterations = 4.0 External magnetic field: -0.00455 -0.00607 -0.00759 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.412149 magnetization : 0.312339 0.416448 0.520560 magnetization/charge: 0.048711 0.064947 0.081183 polar coord.: r, theta, phi [deg] : 0.736184 45.000131 53.129827 ============================================================================== total cpu time spent up to now is 10.6 secs total energy = -55.54478411 Ry Harris-Foulkes estimate = -55.54478410 Ry estimated scf accuracy < 2.0E-09 Ry total magnetization = 0.30 0.41 0.51 Bohr mag/cell absolute magnetization = 0.76 Bohr mag/cell Magnetic field = -0.0045528 -0.0060687 -0.0075850 Ry lambda = 0.50 Ry iteration # 35 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.05E-11, 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 : 6.412148 magnetization : 0.312331 0.416439 0.520550 magnetization/charge: 0.048709 0.064945 0.081182 polar coord.: r, theta, phi [deg] : 0.736169 45.000010 53.129984 ============================================================================== total cpu time spent up to now is 10.8 secs total energy = -55.54478405 Ry Harris-Foulkes estimate = -55.54478411 Ry estimated scf accuracy < 1.1E-09 Ry total magnetization = 0.30 0.41 0.51 Bohr mag/cell absolute magnetization = 0.76 Bohr mag/cell Magnetic field = -0.0045498 -0.0060655 -0.0075816 Ry lambda = 0.50 Ry iteration # 36 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.38E-11, avg # of iterations = 1.0 External magnetic field: -0.00452 -0.00606 -0.00758 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.412147 magnetization : 0.312306 0.416432 0.520550 magnetization/charge: 0.048705 0.064944 0.081182 polar coord.: r, theta, phi [deg] : 0.736155 44.998854 53.131708 ============================================================================== total cpu time spent up to now is 11.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.2500 ( 148 PWs) bands (ev): 7.0426 7.2420 12.7594 12.7594 13.0873 13.0873 13.1315 13.4838 13.7020 14.2562 14.6495 15.2721 36.1708 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 12.4514 12.7149 14.0060 14.4647 15.2626 15.6865 15.9319 16.3129 26.5052 26.5553 33.9091 34.1124 k =-0.2500 0.2500 0.2500 ( 159 PWs) bands (ev): 9.2500 9.4065 11.8379 11.8379 12.1231 12.1231 14.3919 14.3919 14.9862 14.9863 15.4336 15.7935 31.7725 31.7725 31.8291 31.8291 k =-0.2500 0.7500-0.2500 ( 146 PWs) bands (ev): 11.3564 11.3565 11.6389 11.6389 11.8381 12.0833 14.8006 14.8006 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 11.3660 11.6097 12.9468 13.0622 14.5329 14.6519 15.1121 15.2882 19.4975 19.6164 23.3528 23.4708 29.5319 29.5952 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 14.8951 15.1233 15.5460 20.2841 20.3238 27.6812 27.6812 27.7979 27.7979 k = 0.2500 0.0000 0.0000 ( 148 PWs) bands (ev): 7.0426 7.2420 12.7594 12.7594 13.0873 13.0873 13.1315 13.4838 13.7020 14.2562 14.6495 15.2721 36.1708 36.3037 38.5016 38.5016 k = 0.0000 0.2500 0.0000 ( 148 PWs) bands (ev): 7.0426 7.2420 12.7594 12.7594 13.0873 13.0873 13.1315 13.4838 13.7020 14.2562 14.6495 15.2721 36.1708 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 12.4514 12.7149 14.0060 14.4647 15.2626 15.6865 15.9319 16.3129 26.5052 26.5553 33.9091 34.0435 k =-0.2500 0.0000-0.5000 ( 151 PWs) bands (ev): 10.0424 10.1070 12.0741 12.3670 12.4514 12.7149 14.0060 14.4647 15.2626 15.6865 15.9319 16.3129 26.5052 26.5553 33.9091 34.1124 k = 0.2500 0.0000-0.5000 ( 151 PWs) bands (ev): 10.0424 10.1070 12.0741 12.3670 12.4514 12.7149 14.0060 14.4647 15.2626 15.6865 15.9319 16.3129 26.5052 26.5553 33.9091 34.1124 k = 0.5000 0.2500 0.0000 ( 151 PWs) bands (ev): 10.0424 10.1070 12.0741 12.3670 12.4514 12.7149 14.0060 14.4647 15.2626 15.6865 15.9319 16.3129 26.5052 26.5553 33.9091 34.1124 k =-0.5000 0.2500 0.0000 ( 151 PWs) bands (ev): 10.0424 10.1070 12.0741 12.3670 12.4514 12.7149 14.0060 14.4647 15.2626 15.6865 15.9319 16.3129 26.5052 26.5553 33.9091 34.1124 k = 0.0000 0.5000-0.2500 ( 151 PWs) bands (ev): 10.0424 10.1070 12.0741 12.3670 12.4514 12.7149 14.0060 14.4647 15.2626 15.6865 15.9319 16.3129 26.5052 26.5553 33.9091 34.0435 k = 0.0000 0.5000 0.2500 ( 151 PWs) bands (ev): 10.0424 10.1070 12.0741 12.3670 12.4514 12.7149 14.0060 14.4647 15.2626 15.6865 15.9319 16.3129 26.5052 26.5553 33.9091 34.1124 k =-0.2500 0.5000 0.0000 ( 151 PWs) bands (ev): 10.0424 10.1070 12.0741 12.3670 12.4514 12.7149 14.0060 14.4647 15.2626 15.6865 15.9319 16.3129 26.5052 26.5553 33.9091 34.1124 k = 0.2500 0.5000 0.0000 ( 151 PWs) bands (ev): 10.0424 10.1070 12.0741 12.3670 12.4514 12.7149 14.0060 14.4647 15.2626 15.6865 15.9319 16.3129 26.5052 26.5553 33.9091 34.0435 k = 0.5000 0.0000-0.2500 ( 151 PWs) bands (ev): 10.0424 10.1070 12.0741 12.3670 12.4514 12.7149 14.0060 14.4647 15.2626 15.6865 15.9319 16.3129 26.5052 26.5553 33.9091 34.1124 k = 0.5000 0.0000 0.2500 ( 151 PWs) bands (ev): 10.0424 10.1070 12.0741 12.3670 12.4514 12.7149 14.0060 14.4647 15.2626 15.6865 15.9319 16.3129 26.5052 26.5553 33.9091 34.0435 k = 0.2500 0.2500-0.2500 ( 159 PWs) bands (ev): 9.2500 9.4065 11.8379 11.8379 12.1231 12.1231 14.3919 14.3919 14.9862 14.9863 15.4336 15.7935 31.7725 31.7725 31.8291 31.8291 k =-0.2500-0.2500-0.2500 ( 159 PWs) bands (ev): 9.2500 9.4065 11.8379 11.8379 12.1231 12.1231 14.3919 14.3919 14.9862 14.9863 15.4336 15.7935 31.7725 31.7725 31.8291 31.8291 k =-0.2500 0.2500-0.2500 ( 159 PWs) bands (ev): 9.2500 9.4065 11.8379 11.8379 12.1231 12.1231 14.3919 14.3919 14.9862 14.9863 15.4336 15.7935 31.7725 31.7725 31.8291 31.8291 k = 0.2500 0.7500 0.2500 ( 146 PWs) bands (ev): 11.3564 11.3565 11.6389 11.6389 11.8381 12.0833 14.8006 14.8006 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): 11.3564 11.3565 11.6389 11.6389 11.8381 12.0833 14.8006 14.8006 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): 11.3564 11.3565 11.6389 11.6389 11.8381 12.0833 14.8006 14.8006 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 11.3660 11.6097 12.9468 13.0622 14.5329 14.6519 15.1121 15.2882 19.4975 19.6164 23.3528 23.4708 29.5319 29.5952 k = 0.2500 0.5000 0.5000 ( 150 PWs) bands (ev): 10.5873 10.7503 11.3660 11.6097 12.9468 13.0622 14.5329 14.6519 15.1121 15.2882 19.4975 19.6164 23.3528 23.4708 29.5319 29.5952 k =-0.2500 0.5000-0.5000 ( 150 PWs) bands (ev): 10.5873 10.7503 11.3660 11.6097 12.9468 13.0622 14.5329 14.6519 15.1121 15.2882 19.4975 19.6164 23.3528 23.4708 29.5319 29.5952 k =-0.5000 0.2500-0.5000 ( 150 PWs) bands (ev): 10.5873 10.7503 11.3660 11.6097 12.9468 13.0622 14.5329 14.6519 15.1121 15.2882 19.4975 19.6164 23.3528 23.4708 29.5319 29.5952 k =-0.5000-0.2500 0.5000 ( 150 PWs) bands (ev): 10.5873 10.7503 11.3660 11.6097 12.9468 13.0622 14.5329 14.6519 15.1121 15.2882 19.4975 19.6164 23.3528 23.4708 29.5319 29.5952 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 15.1233 15.5460 20.2841 20.3238 27.6812 27.6812 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 14.8951 15.1233 15.5460 20.2841 20.3238 27.6812 27.6812 27.7979 27.7979 the Fermi energy is 14.8545 ev ! total energy = -55.54478392 Ry Harris-Foulkes estimate = -55.54478405 Ry estimated scf accuracy < 2.4E-11 Ry The total energy is the sum of the following terms: one-electron contribution = 8.97515621 Ry hartree contribution = 6.03001029 Ry xc contribution = -25.89293736 Ry ewald contribution = -44.64461207 Ry smearing contrib. (-TS) = -0.01240098 Ry total magnetization = 0.30 0.41 0.51 Bohr mag/cell absolute magnetization = 0.76 Bohr mag/cell Magnetic field = -0.0045245 -0.0060588 -0.0075840 Ry lambda = 0.50 Ry convergence has been achieved in 36 iterations Writing output data file fe.save init_run : 0.19s CPU 0.23s WALL ( 1 calls) electrons : 9.37s CPU 10.72s WALL ( 1 calls) Called by init_run: wfcinit : 0.06s CPU 0.06s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 7.57s CPU 8.53s WALL ( 36 calls) sum_band : 1.44s CPU 1.75s WALL ( 36 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 37 calls) newd : 0.19s CPU 0.23s WALL ( 37 calls) mix_rho : 0.04s CPU 0.05s WALL ( 36 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.08s WALL ( 2336 calls) cegterg : 7.33s CPU 8.31s WALL ( 1152 calls) Called by sum_band: sum_band:bec : 0.08s CPU 0.10s WALL ( 1152 calls) addusdens : 0.48s CPU 0.55s WALL ( 36 calls) Called by *egterg: h_psi : 3.40s CPU 3.90s WALL ( 3602 calls) s_psi : 0.27s CPU 0.28s WALL ( 3602 calls) g_psi : 0.01s CPU 0.02s WALL ( 2418 calls) cdiaghg : 2.18s CPU 2.39s WALL ( 3570 calls) Called by h_psi: h_psi:pot : 3.36s CPU 3.88s WALL ( 3602 calls) h_psi:calbec : 0.24s CPU 0.33s WALL ( 3602 calls) vloc_psi : 2.81s CPU 3.21s WALL ( 3602 calls) add_vuspsi : 0.29s CPU 0.32s WALL ( 3602 calls) General routines calbec : 0.38s CPU 0.46s WALL ( 4754 calls) fft : 0.15s CPU 0.21s WALL ( 1199 calls) ffts : 0.00s CPU 0.01s WALL ( 292 calls) fftw : 2.34s CPU 2.88s WALL ( 208916 calls) interpolate : 0.03s CPU 0.05s WALL ( 292 calls) davcio : 0.00s CPU 0.00s WALL ( 32 calls) Parallel routines fft_scatter : 1.04s CPU 1.43s WALL ( 210407 calls) PWSCF : 9.74s CPU 11.13s WALL This run was terminated on: 15: 9: 7 6Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=