Program PWSCF v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:51:57 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 Serial multi-threaded version, running on 4 processor cores Reading input from noncolin-constrain_total.in 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 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW 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/fs395/scratch/QE/espresso/test-suite/..//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 > 10.12MB 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 0.5 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 13.8 External magnetic field: 0.13056 0.17370 0.21696 total cpu time spent up to now is 2.0 secs total energy = -49.81719842 Ry Harris-Foulkes estimate = -91.11127859 Ry estimated scf accuracy < 2.17499733 Ry total magnetization = -3.41 -4.52 -5.66 Bohr mag/cell absolute magnetization = 8.00 Bohr mag/cell Magnetic field = 0.1305631 0.1736956 0.2169555 Ry lambda = 0.50 Ry iteration # 2 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.4 External magnetic field: -0.20589 -0.27371 -0.34184 total cpu time spent up to now is 3.0 secs total energy = -54.06914925 Ry Harris-Foulkes estimate = -56.28645457 Ry estimated scf accuracy < 0.19951793 Ry total magnetization = 1.60 2.13 2.66 Bohr mag/cell absolute magnetization = 3.77 Bohr mag/cell Magnetic field = -0.2058912 -0.2737109 -0.3418413 Ry lambda = 0.50 Ry iteration # 3 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.49E-03, avg # of iterations = 4.6 External magnetic field: 0.07343 0.09771 0.12206 total cpu time spent up to now is 3.6 secs total energy = -53.83961407 Ry Harris-Foulkes estimate = -57.46785425 Ry estimated scf accuracy < 0.65781043 Ry total magnetization = -1.99 -2.64 -3.30 Bohr mag/cell absolute magnetization = 4.67 Bohr mag/cell Magnetic field = 0.0734254 0.0977135 0.1220605 Ry lambda = 0.50 Ry iteration # 4 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.49E-03, avg # of iterations = 1.1 External magnetic field: -0.00170 -0.00227 -0.00286 total cpu time spent up to now is 4.0 secs total energy = -55.41631842 Ry Harris-Foulkes estimate = -55.87270614 Ry estimated scf accuracy < 0.14273868 Ry total magnetization = 1.36 1.81 2.26 Bohr mag/cell absolute magnetization = 3.19 Bohr mag/cell Magnetic field = -0.0017029 -0.0022734 -0.0028561 Ry lambda = 0.50 Ry iteration # 5 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.78E-03, avg # of iterations = 1.0 External magnetic field: 0.00018 0.00025 0.00030 total cpu time spent up to now is 4.4 secs total energy = -55.54600526 Ry Harris-Foulkes estimate = -55.54495957 Ry estimated scf accuracy < 0.00269714 Ry total magnetization = 0.41 0.54 0.68 Bohr mag/cell absolute magnetization = 0.99 Bohr mag/cell Magnetic field = 0.0001828 0.0002494 0.0003005 Ry lambda = 0.50 Ry iteration # 6 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.37E-05, avg # of iterations = 4.4 External magnetic field: -0.03679 -0.04793 -0.05955 total cpu time spent up to now is 5.0 secs total energy = -55.52131512 Ry Harris-Foulkes estimate = -55.54670384 Ry estimated scf accuracy < 0.00468207 Ry total magnetization = 0.47 0.62 0.77 Bohr mag/cell absolute magnetization = 1.12 Bohr mag/cell Magnetic field = -0.0367887 -0.0479304 -0.0595532 Ry lambda = 0.50 Ry iteration # 7 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.37E-05, avg # of iterations = 1.6 External magnetic field: -0.03764 -0.04948 -0.06163 total cpu time spent up to now is 5.4 secs total energy = -55.65322494 Ry Harris-Foulkes estimate = -55.64638115 Ry estimated scf accuracy < 0.15316408 Ry total magnetization = -0.72 -0.93 -1.16 Bohr mag/cell absolute magnetization = 1.65 Bohr mag/cell Magnetic field = -0.0376400 -0.0494799 -0.0616256 Ry lambda = 0.50 Ry iteration # 8 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.37E-05, avg # of iterations = 1.5 External magnetic field: -0.03952 -0.04999 -0.06161 total cpu time spent up to now is 5.8 secs total energy = -55.65613461 Ry Harris-Foulkes estimate = -55.65329192 Ry estimated scf accuracy < 0.15844683 Ry total magnetization = -0.73 -0.96 -1.19 Bohr mag/cell absolute magnetization = 1.70 Bohr mag/cell Magnetic field = -0.0395191 -0.0499928 -0.0616137 Ry lambda = 0.50 Ry iteration # 9 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.37E-05, avg # of iterations = 2.0 External magnetic field: -0.07154 -0.09400 -0.11704 total cpu time spent up to now is 6.2 secs total energy = -55.86918236 Ry Harris-Foulkes estimate = -55.65618287 Ry estimated scf accuracy < 0.16055203 Ry total magnetization = -0.78 -0.96 -1.18 Bohr mag/cell absolute magnetization = 1.71 Bohr mag/cell Magnetic field = -0.0715409 -0.0940001 -0.1170410 Ry lambda = 0.50 Ry iteration # 10 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.37E-05, avg # of iterations = 1.7 External magnetic field: -0.00267 -0.00356 -0.00447 total cpu time spent up to now is 6.7 secs total energy = -55.27821072 Ry Harris-Foulkes estimate = -55.92610571 Ry estimated scf accuracy < 0.34895372 Ry total magnetization = -1.39 -1.82 -2.26 Bohr mag/cell absolute magnetization = 3.22 Bohr mag/cell Magnetic field = -0.0026686 -0.0035649 -0.0044662 Ry lambda = 0.50 Ry iteration # 11 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.37E-05, avg # of iterations = 1.2 External magnetic field: 0.02313 0.03101 0.03870 total cpu time spent up to now is 7.1 secs total energy = -55.55076137 Ry Harris-Foulkes estimate = -55.54455977 Ry estimated scf accuracy < 0.00238258 Ry total magnetization = 0.34 0.45 0.57 Bohr mag/cell absolute magnetization = 0.83 Bohr mag/cell Magnetic field = 0.0231300 0.0310070 0.0387023 Ry lambda = 0.50 Ry iteration # 12 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.98E-05, avg # of iterations = 1.4 External magnetic field: 0.02685 0.03558 0.04472 total cpu time spent up to now is 7.5 secs total energy = -55.59907055 Ry Harris-Foulkes estimate = -55.58730259 Ry estimated scf accuracy < 0.05335099 Ry total magnetization = 0.82 1.09 1.36 Bohr mag/cell absolute magnetization = 1.93 Bohr mag/cell Magnetic field = 0.0268471 0.0355772 0.0447198 Ry lambda = 0.50 Ry iteration # 13 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.98E-05, avg # of iterations = 1.0 External magnetic field: -0.00483 -0.01315 -0.00769 total cpu time spent up to now is 7.9 secs total energy = -55.50151481 Ry Harris-Foulkes estimate = -55.59960381 Ry estimated scf accuracy < 0.06121387 Ry total magnetization = 0.87 1.16 1.45 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell Magnetic field = -0.0048331 -0.0131538 -0.0076874 Ry lambda = 0.50 Ry iteration # 14 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.98E-05, avg # of iterations = 4.5 External magnetic field: -0.01355 -0.00193 -0.02473 total cpu time spent up to now is 8.5 secs total energy = -55.54402049 Ry Harris-Foulkes estimate = -55.54629565 Ry estimated scf accuracy < 0.00348391 Ry total magnetization = 0.28 0.12 0.48 Bohr mag/cell absolute magnetization = 0.62 Bohr mag/cell Magnetic field = -0.0135495 -0.0019307 -0.0247308 Ry lambda = 0.50 Ry iteration # 15 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.98E-05, avg # of iterations = 3.5 External magnetic field: -0.00845 -0.01089 -0.01381 total cpu time spent up to now is 9.0 secs total energy = -55.54203363 Ry Harris-Foulkes estimate = -55.55253387 Ry estimated scf accuracy < 0.02037009 Ry total magnetization = 0.01 0.62 -0.06 Bohr mag/cell absolute magnetization = 0.71 Bohr mag/cell Magnetic field = -0.0084464 -0.0108948 -0.0138112 Ry lambda = 0.50 Ry iteration # 16 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.98E-05, avg # of iterations = 3.9 External magnetic field: 0.00089 0.00115 0.00147 total cpu time spent up to now is 9.5 secs total energy = -55.53935312 Ry Harris-Foulkes estimate = -55.54667212 Ry estimated scf accuracy < 0.00334751 Ry total magnetization = 0.15 0.22 0.26 Bohr mag/cell absolute magnetization = 0.44 Bohr mag/cell Magnetic field = 0.0008881 0.0011455 0.0014737 Ry lambda = 0.50 Ry iteration # 17 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.98E-05, avg # of iterations = 1.0 External magnetic field: 0.00110 -0.00206 -0.00389 total cpu time spent up to now is 9.9 secs total energy = -55.54493678 Ry Harris-Foulkes estimate = -55.54664921 Ry estimated scf accuracy < 0.00457246 Ry total magnetization = 0.46 0.61 0.76 Bohr mag/cell absolute magnetization = 1.09 Bohr mag/cell Magnetic field = 0.0011013 -0.0020619 -0.0038893 Ry lambda = 0.50 Ry iteration # 18 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.98E-05, avg # of iterations = 1.0 External magnetic field: 0.00570 0.00759 0.00958 total cpu time spent up to now is 10.3 secs total energy = -55.54826906 Ry Harris-Foulkes estimate = -55.54547862 Ry estimated scf accuracy < 0.00206164 Ry total magnetization = 0.48 0.51 0.60 Bohr mag/cell absolute magnetization = 0.94 Bohr mag/cell Magnetic field = 0.0057040 0.0075885 0.0095824 Ry lambda = 0.50 Ry iteration # 19 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.58E-05, avg # of iterations = 1.0 External magnetic field: 0.00585 0.00740 0.00993 total cpu time spent up to now is 10.7 secs total energy = -55.55235408 Ry Harris-Foulkes estimate = -55.55228984 Ry estimated scf accuracy < 0.01362048 Ry total magnetization = 0.58 0.78 0.97 Bohr mag/cell absolute magnetization = 1.38 Bohr mag/cell Magnetic field = 0.0058524 0.0074017 0.0099332 Ry lambda = 0.50 Ry iteration # 20 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.58E-05, avg # of iterations = 1.0 External magnetic field: -0.00401 -0.00518 -0.00648 total cpu time spent up to now is 11.1 secs total energy = -55.53887002 Ry Harris-Foulkes estimate = -55.55236209 Ry estimated scf accuracy < 0.01370848 Ry total magnetization = 0.59 0.77 0.98 Bohr mag/cell absolute magnetization = 1.38 Bohr mag/cell Magnetic field = -0.0040111 -0.0051845 -0.0064797 Ry lambda = 0.50 Ry iteration # 21 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.58E-05, avg # of iterations = 1.0 External magnetic field: -0.00296 -0.00379 -0.00471 total cpu time spent up to now is 11.5 secs total energy = -55.54492275 Ry Harris-Foulkes estimate = -55.54483050 Ry estimated scf accuracy < 0.00019603 Ry total magnetization = 0.32 0.43 0.54 Bohr mag/cell absolute magnetization = 0.80 Bohr mag/cell Magnetic field = -0.0029593 -0.0037895 -0.0047052 Ry lambda = 0.50 Ry iteration # 22 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.45E-06, avg # of iterations = 1.0 External magnetic field: -0.00294 -0.00372 -0.00471 total cpu time spent up to now is 11.9 secs total energy = -55.54500279 Ry Harris-Foulkes estimate = -55.54500744 Ry estimated scf accuracy < 0.00058460 Ry total magnetization = 0.35 0.48 0.60 Bohr mag/cell absolute magnetization = 0.87 Bohr mag/cell Magnetic field = -0.0029375 -0.0037163 -0.0047129 Ry lambda = 0.50 Ry iteration # 23 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.45E-06, avg # of iterations = 1.0 External magnetic field: -0.00563 -0.00754 -0.00921 total cpu time spent up to now is 12.3 secs total energy = -55.54429584 Ry Harris-Foulkes estimate = -55.54500498 Ry estimated scf accuracy < 0.00052143 Ry total magnetization = 0.36 0.48 0.60 Bohr mag/cell absolute magnetization = 0.88 Bohr mag/cell Magnetic field = -0.0056311 -0.0075385 -0.0092089 Ry lambda = 0.50 Ry iteration # 24 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.45E-06, avg # of iterations = 1.0 External magnetic field: -0.00647 -0.00849 -0.01069 total cpu time spent up to now is 12.7 secs total energy = -55.54506242 Ry Harris-Foulkes estimate = -55.54489742 Ry estimated scf accuracy < 0.00019727 Ry total magnetization = 0.27 0.36 0.46 Bohr mag/cell absolute magnetization = 0.69 Bohr mag/cell Magnetic field = -0.0064673 -0.0084866 -0.0106941 Ry lambda = 0.50 Ry iteration # 25 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.45E-06, avg # of iterations = 1.0 External magnetic field: -0.00476 -0.00673 -0.00779 total cpu time spent up to now is 13.1 secs total energy = -55.54459067 Ry Harris-Foulkes estimate = -55.54511745 Ry estimated scf accuracy < 0.00061339 Ry total magnetization = 0.24 0.33 0.41 Bohr mag/cell absolute magnetization = 0.64 Bohr mag/cell Magnetic field = -0.0047558 -0.0067335 -0.0077856 Ry lambda = 0.50 Ry iteration # 26 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.45E-06, avg # of iterations = 1.0 External magnetic field: -0.00430 -0.00596 -0.00749 total cpu time spent up to now is 13.5 secs total energy = -55.54476901 Ry Harris-Foulkes estimate = -55.54479888 Ry estimated scf accuracy < 0.00001918 Ry total magnetization = 0.30 0.38 0.50 Bohr mag/cell absolute magnetization = 0.74 Bohr mag/cell Magnetic field = -0.0042967 -0.0059617 -0.0074870 Ry lambda = 0.50 Ry iteration # 27 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.40E-07, avg # of iterations = 1.0 External magnetic field: -0.00456 -0.00603 -0.00747 total cpu time spent up to now is 13.9 secs total energy = -55.54478198 Ry Harris-Foulkes estimate = -55.54478305 Ry estimated scf accuracy < 0.00000339 Ry total magnetization = 0.31 0.41 0.51 Bohr mag/cell absolute magnetization = 0.77 Bohr mag/cell Magnetic field = -0.0045618 -0.0060319 -0.0074690 Ry lambda = 0.50 Ry iteration # 28 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.23E-08, avg # of iterations = 1.0 External magnetic field: -0.00503 -0.00673 -0.00840 total cpu time spent up to now is 14.3 secs total energy = -55.54479382 Ry Harris-Foulkes estimate = -55.54478328 Ry estimated scf accuracy < 0.00000095 Ry total magnetization = 0.30 0.41 0.51 Bohr mag/cell absolute magnetization = 0.76 Bohr mag/cell Magnetic field = -0.0050346 -0.0067316 -0.0083959 Ry lambda = 0.50 Ry iteration # 29 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-08, avg # of iterations = 1.1 External magnetic field: -0.00449 -0.00600 -0.00749 total cpu time spent up to now is 14.7 secs total energy = -55.54475932 Ry Harris-Foulkes estimate = -55.54481692 Ry estimated scf accuracy < 0.00004195 Ry total magnetization = 0.29 0.38 0.48 Bohr mag/cell absolute magnetization = 0.73 Bohr mag/cell Magnetic field = -0.0044938 -0.0059971 -0.0074936 Ry lambda = 0.50 Ry iteration # 30 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-08, avg # of iterations = 1.5 External magnetic field: -0.00454 -0.00606 -0.00757 total cpu time spent up to now is 15.1 secs total energy = -55.54478369 Ry Harris-Foulkes estimate = -55.54478293 Ry estimated scf accuracy < 0.00000050 Ry total magnetization = 0.31 0.41 0.51 Bohr mag/cell absolute magnetization = 0.76 Bohr mag/cell Magnetic field = -0.0045403 -0.0060583 -0.0075673 Ry lambda = 0.50 Ry iteration # 31 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.20E-09, avg # of iterations = 1.0 External magnetic field: -0.00455 -0.00607 -0.00758 total cpu time spent up to now is 15.5 secs total energy = -55.54478404 Ry Harris-Foulkes estimate = -55.54478386 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 0.30 0.41 0.51 Bohr mag/cell absolute magnetization = 0.76 Bohr mag/cell Magnetic field = -0.0045491 -0.0060672 -0.0075805 Ry lambda = 0.50 Ry iteration # 32 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.32E-10, avg # of iterations = 3.8 External magnetic field: -0.00455 -0.00601 -0.00763 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.412141 magnetization : 0.312333 0.416390 0.520599 magnetization/charge: 0.048710 0.064938 0.081190 polar coord.: r, theta, phi [deg] : 0.736176 44.995212 53.126501 ============================================================================== total cpu time spent up to now is 16.1 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 13.0874 13.0874 13.1316 13.4839 13.7020 14.2562 14.6495 15.2721 36.1708 36.3037 38.5018 38.5021 k = 0.0000-0.2500 0.5000 ( 151 PWs) bands (ev): 10.0424 10.1070 12.0741 12.3671 12.4514 12.7149 14.0060 14.4647 15.2626 15.6866 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 11.8380 11.8380 12.1232 12.1232 14.3919 14.3919 14.9863 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): 11.3565 11.3565 11.6389 11.6389 11.8381 12.0834 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 13.0623 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 10.6723 10.8527 14.5280 14.5280 14.8952 14.8952 15.1234 15.5461 20.2841 20.3239 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 13.0874 13.0874 13.1316 13.4839 13.7020 14.2562 14.6496 15.2721 36.1708 36.3037 38.5017 38.5018 k = 0.0000 0.2500 0.0000 ( 148 PWs) bands (ev): 7.0426 7.2420 12.7594 12.7594 13.0874 13.0874 13.1316 13.4839 13.7020 14.2562 14.6495 15.2721 36.1708 36.3037 38.5017 38.5017 k = 0.0000-0.2500-0.5000 ( 151 PWs) bands (ev): 10.0424 10.1070 12.0741 12.3671 12.4514 12.7149 14.0060 14.4647 15.2626 15.6866 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 10.1071 12.0741 12.3671 12.4514 12.7149 14.0060 14.4647 15.2626 15.6866 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 10.1071 12.0741 12.3671 12.4514 12.7149 14.0060 14.4647 15.2626 15.6866 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 10.1071 12.0741 12.3671 12.4514 12.7149 14.0060 14.4647 15.2626 15.6866 15.9320 16.3129 26.5052 26.5553 33.9091 34.1124 k =-0.5000 0.2500 0.0000 ( 151 PWs) bands (ev): 10.0424 10.1071 12.0741 12.3671 12.4514 12.7149 14.0060 14.4647 15.2626 15.6866 15.9320 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 12.3671 12.4514 12.7149 14.0060 14.4647 15.2626 15.6866 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 12.3671 12.4514 12.7149 14.0060 14.4647 15.2626 15.6866 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 10.1071 12.0741 12.3671 12.4514 12.7149 14.0060 14.4647 15.2626 15.6866 15.9320 16.3129 26.5052 26.5553 33.9091 34.1124 k = 0.2500 0.5000 0.0000 ( 151 PWs) bands (ev): 10.0424 10.1071 12.0741 12.3671 12.4514 12.7149 14.0060 14.4647 15.2626 15.6866 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 10.1071 12.0741 12.3671 12.4514 12.7149 14.0060 14.4647 15.2626 15.6866 15.9320 16.3129 26.5052 26.5553 33.9091 34.1124 k = 0.5000 0.0000 0.2500 ( 151 PWs) bands (ev): 10.0424 10.1071 12.0741 12.3671 12.4514 12.7149 14.0060 14.4647 15.2626 15.6866 15.9320 16.3129 26.5052 26.5553 33.9091 34.1124 k = 0.2500 0.2500-0.2500 ( 159 PWs) bands (ev): 9.2500 9.4066 11.8380 11.8380 12.1232 12.1232 14.3919 14.3919 14.9863 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 11.8380 11.8380 12.1232 12.1232 14.3919 14.3919 14.9863 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 11.8380 11.8380 12.1232 12.1232 14.3919 14.3919 14.9863 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): 11.3565 11.3565 11.6389 11.6389 11.8381 12.0834 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): 11.3565 11.3565 11.6389 11.6389 11.8381 12.0834 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): 11.3565 11.3565 11.6389 11.6389 11.8381 12.0834 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 13.0623 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 13.0623 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 13.0623 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 13.0623 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 13.0623 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 10.6723 10.8527 14.5280 14.5280 14.8952 14.8952 15.1234 15.5461 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 10.6723 10.8527 14.5280 14.5280 14.8952 14.8952 15.1234 15.5461 20.2841 20.3238 27.6812 27.6812 27.7979 27.7979 the Fermi energy is 14.8545 ev ! total energy = -55.54478414 Ry Harris-Foulkes estimate = -55.54478405 Ry estimated scf accuracy < 4.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 8.97517688 Ry hartree contribution = 6.02997409 Ry xc contribution = -25.89292221 Ry ewald contribution = -44.64461207 Ry smearing contrib. (-TS) = -0.01240083 Ry total magnetization = 0.30 0.41 0.51 Bohr mag/cell absolute magnetization = 0.76 Bohr mag/cell Magnetic field = -0.0045527 -0.0060119 -0.0076340 Ry lambda = 0.50 Ry convergence has been achieved in 32 iterations Writing output data file pwscf.save init_run : 0.70s CPU 0.49s WALL ( 1 calls) electrons : 30.65s CPU 15.59s WALL ( 1 calls) Called by init_run: wfcinit : 0.28s CPU 0.14s WALL ( 1 calls) potinit : 0.02s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 16.03s CPU 11.55s WALL ( 32 calls) sum_band : 12.46s CPU 3.22s WALL ( 32 calls) v_of_rho : 0.28s CPU 0.25s WALL ( 33 calls) newd : 1.66s CPU 0.42s WALL ( 33 calls) mix_rho : 0.09s CPU 0.09s WALL ( 32 calls) Called by c_bands: init_us_2 : 0.76s CPU 0.21s WALL ( 2080 calls) cegterg : 14.55s CPU 11.14s WALL ( 1024 calls) Called by sum_band: sum_band:bec : 0.22s CPU 0.05s WALL ( 1024 calls) addusdens : 4.32s CPU 1.09s WALL ( 32 calls) Called by *egterg: h_psi : 10.37s CPU 7.00s WALL ( 3386 calls) s_psi : 0.44s CPU 0.41s WALL ( 3386 calls) g_psi : 0.04s CPU 0.05s WALL ( 2330 calls) cdiaghg : 1.63s CPU 1.63s WALL ( 3354 calls) Called by h_psi: h_psi:pot : 10.35s CPU 6.96s WALL ( 3386 calls) h_psi:calbec : 0.38s CPU 0.37s WALL ( 3386 calls) vloc_psi : 9.52s CPU 6.13s WALL ( 3386 calls) add_vuspsi : 0.44s CPU 0.44s WALL ( 3386 calls) General routines calbec : 1.01s CPU 0.53s WALL ( 4410 calls) fft : 0.67s CPU 0.25s WALL ( 1067 calls) ffts : 0.04s CPU 0.01s WALL ( 260 calls) fftw : 10.78s CPU 5.33s WALL ( 186932 calls) interpolate : 0.30s CPU 0.08s WALL ( 260 calls) davcio : 0.00s CPU 0.00s WALL ( 32 calls) PWSCF : 31.43s CPU 16.27s WALL This run was terminated on: 23:52:13 2Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=