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. =------------------------------------------------------------------------------=