Program PWSCF v.5.4.0 starts on 15Mar2017 at 15: 8:47 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input 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.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 58 35 9 3608 1715 239 Max 59 36 10 3612 1742 250 Sum 4177 2539 685 259845 124243 17487 bravais-lattice index = 14 lattice parameter (alat) = 12.5100 a.u. unit-cell volume = 2028.4686 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 4 number of electrons = 86.00 number of Kohn-Sham states= 104 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.509986 celldm(2)= 1.000000 celldm(3)= 1.196375 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.196375 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.835859 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Fe 8.00 55.84500 Fe( 1.00) Mg 10.00 24.30500 Mg( 1.00) Al 3.00 26.98150 Al( 1.00) Si 4.00 28.08550 Si( 1.00) 12 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2'-3C2' 2 5 -6 -2 6 -5 180 deg rotation - cart. axis [1,0,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 -12 -11 11 12 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 8 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2786195), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.2786195), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.2786195), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.2786195), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 Dense grid: 259845 G-vectors FFT dimensions: ( 80, 80, 96) Smooth grid: 124243 G-vectors FFT dimensions: ( 64, 64, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.71 Mb ( 448, 104) NL pseudopotentials 1.89 Mb ( 224, 552) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.03 Mb ( 3610) G-vector shells 0.01 Mb ( 1742) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.84 Mb ( 448, 416) Each subspace H/S matrix 0.07 Mb ( 69, 69) Each matrix 1.75 Mb ( 552, 2, 104) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 85.97528, renormalised to 86.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 8.2 secs per-process dynamical memory: 11.1 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 14.5 secs total energy = -548.79063457 Ry Harris-Foulkes estimate = -550.31951970 Ry estimated scf accuracy < 1.85301085 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-03, avg # of iterations = 4.8 total cpu time spent up to now is 22.8 secs total energy = -547.24220253 Ry Harris-Foulkes estimate = -558.28244950 Ry estimated scf accuracy < 59.51331478 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-03, avg # of iterations = 5.1 total cpu time spent up to now is 31.5 secs total energy = -550.08800421 Ry Harris-Foulkes estimate = -550.19038235 Ry estimated scf accuracy < 0.38795349 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-04, avg # of iterations = 2.9 total cpu time spent up to now is 37.4 secs total energy = -550.09328846 Ry Harris-Foulkes estimate = -550.22356222 Ry estimated scf accuracy < 0.90752370 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-04, avg # of iterations = 2.1 total cpu time spent up to now is 42.8 secs total energy = -550.15949424 Ry Harris-Foulkes estimate = -550.16314814 Ry estimated scf accuracy < 0.01176968 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 49.1 secs total energy = -550.16264296 Ry Harris-Foulkes estimate = -550.16286845 Ry estimated scf accuracy < 0.00050213 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.84E-07, avg # of iterations = 5.1 total cpu time spent up to now is 56.0 secs total energy = -550.16273794 Ry Harris-Foulkes estimate = -550.16284477 Ry estimated scf accuracy < 0.00047885 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.57E-07, avg # of iterations = 2.0 total cpu time spent up to now is 61.6 secs total energy = -550.16279618 Ry Harris-Foulkes estimate = -550.16280485 Ry estimated scf accuracy < 0.00003985 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.63E-08, avg # of iterations = 3.2 total cpu time spent up to now is 67.6 secs total energy = -550.16280198 Ry Harris-Foulkes estimate = -550.16280324 Ry estimated scf accuracy < 0.00000560 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.51E-09, avg # of iterations = 2.5 total cpu time spent up to now is 73.2 secs total energy = -550.16280270 Ry Harris-Foulkes estimate = -550.16280286 Ry estimated scf accuracy < 0.00000125 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-09, avg # of iterations = 2.0 total cpu time spent up to now is 78.5 secs total energy = -550.16280280 Ry Harris-Foulkes estimate = -550.16280280 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-11, avg # of iterations = 4.2 total cpu time spent up to now is 86.3 secs total energy = -550.16280281 Ry Harris-Foulkes estimate = -550.16280282 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-11, avg # of iterations = 2.0 total cpu time spent up to now is 91.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15493 PWs) bands (ev): -68.1470 -68.1470 -68.1464 -68.1464 -68.1464 -68.1464 -35.0897 -35.0897 -35.0896 -35.0896 -35.0864 -35.0864 -34.8084 -34.8084 -34.8082 -34.8082 -34.8064 -34.8064 -34.7963 -34.7963 -34.7926 -34.7926 -34.7880 -34.7880 -3.5886 -3.5886 -2.0981 -2.0981 -0.0745 -0.0745 -0.0700 -0.0700 0.2260 0.2260 0.9780 0.9780 0.9818 0.9818 1.1382 1.1382 1.4907 1.4907 1.6383 1.6383 1.6384 1.6384 2.2377 2.2377 3.2273 3.2273 3.3253 3.3253 3.3279 3.3279 4.4190 4.4190 4.4221 4.4221 4.5656 4.5656 5.0443 5.0443 5.5542 5.5542 5.7764 5.7764 5.7914 5.7914 6.0850 6.0850 6.4192 6.4192 6.4514 6.4514 6.8846 6.8846 6.9371 6.9371 7.5008 7.5008 8.7429 8.7429 8.7568 8.7568 8.9901 8.9901 9.0011 9.0011 9.5169 9.5169 9.8859 9.8859 9.8947 9.8947 9.9348 9.9348 10.0201 10.0201 10.2319 10.2319 10.2508 10.2508 10.8155 10.8155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2786 ( 15558 PWs) bands (ev): -68.1470 -68.1470 -68.1464 -68.1464 -68.1464 -68.1464 -35.0898 -35.0898 -35.0896 -35.0896 -35.0864 -35.0864 -34.8084 -34.8084 -34.8082 -34.8082 -34.8064 -34.8064 -34.7964 -34.7964 -34.7926 -34.7926 -34.7880 -34.7880 -3.4483 -3.4483 -2.4780 -2.4780 0.0383 0.0383 0.0430 0.0430 0.7158 0.7158 0.7496 0.7496 0.7530 0.7531 1.6168 1.6168 1.7224 1.7224 1.7229 1.7229 1.7414 1.7414 1.7633 1.7633 2.7645 2.7645 3.0466 3.0470 3.0492 3.0492 3.5420 3.5420 5.0298 5.0298 5.0317 5.0387 5.5881 5.5881 5.9174 5.9338 5.9338 5.9577 6.0539 6.0539 6.5310 6.5310 6.5672 6.6164 6.6272 6.6272 7.1942 7.1967 7.2120 7.2120 7.6879 7.6879 7.7672 7.7672 7.7759 7.7901 8.0777 8.0777 8.7535 8.7535 8.7647 8.7653 9.0626 9.0626 9.0646 9.0655 9.2282 9.2282 9.9540 9.9540 9.9737 9.9740 10.1450 10.1468 10.1535 10.1535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 15510 PWs) bands (ev): -68.1469 -68.1469 -68.1464 -68.1464 -68.1464 -68.1464 -35.0897 -35.0897 -35.0892 -35.0892 -35.0868 -35.0868 -34.8083 -34.8083 -34.8080 -34.8080 -34.8066 -34.8066 -34.7957 -34.7956 -34.7926 -34.7925 -34.7888 -34.7888 -3.3304 -3.3304 -1.8627 -1.8627 -1.2038 -1.2035 -0.4950 -0.4942 0.1300 0.1307 0.4441 0.4443 0.6813 0.6827 0.9299 0.9302 1.8975 1.8990 2.2517 2.2535 2.5911 2.5941 3.1122 3.1123 3.2313 3.2320 3.4205 3.4230 3.9098 3.9100 4.0897 4.0917 4.5481 4.5504 4.9683 4.9709 5.5817 5.5819 5.6988 5.6998 5.7607 5.7612 6.2007 6.2099 6.2737 6.2969 6.3704 6.3841 6.4339 6.4447 6.5791 6.6080 7.0685 7.0753 7.5599 7.5606 7.7948 7.8043 8.0053 8.0409 8.0736 8.0763 8.1769 8.1903 8.8468 8.8521 9.1676 9.1760 9.4575 9.4593 9.5726 9.5751 9.8234 9.8251 9.9109 9.9208 10.2711 10.2718 10.6554 10.6567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9435 0.8621 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2786 ( 15512 PWs) bands (ev): -68.1469 -68.1469 -68.1464 -68.1464 -68.1464 -68.1464 -35.0897 -35.0897 -35.0892 -35.0892 -35.0868 -35.0868 -34.8083 -34.8083 -34.8080 -34.8080 -34.8066 -34.8066 -34.7956 -34.7956 -34.7926 -34.7925 -34.7888 -34.7888 -3.1888 -3.1888 -2.2407 -2.2407 -1.0684 -1.0679 -0.3778 -0.3768 -0.1790 -0.1785 0.4299 0.4311 0.6627 0.6633 1.6294 1.6300 1.8465 1.8477 2.0940 2.0958 2.7411 2.7449 2.8525 2.8535 3.5177 3.5194 3.7347 3.7369 3.8533 3.8550 3.9820 3.9834 4.5814 4.5832 4.7169 4.7197 5.3841 5.3856 5.5345 5.5374 5.7711 5.7769 5.9858 5.9904 6.3033 6.3191 6.4827 6.4943 6.7276 6.7483 6.7681 6.7732 7.0823 7.0901 7.1705 7.1882 7.4705 7.4907 7.5121 7.5177 7.9507 7.9599 8.2848 8.2969 8.6888 8.7000 8.8087 8.8109 9.4122 9.4210 9.6902 9.6962 9.8044 9.8078 9.9769 9.9789 10.3332 10.3446 10.6344 10.6368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0060 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 15530 PWs) bands (ev): -68.1468 -68.1468 -68.1466 -68.1466 -68.1464 -68.1464 -35.0897 -35.0897 -35.0886 -35.0886 -35.0875 -35.0875 -34.8082 -34.8082 -34.8076 -34.8076 -34.8070 -34.8070 -34.7948 -34.7948 -34.7924 -34.7924 -34.7899 -34.7899 -2.7706 -2.7706 -2.2198 -2.2198 -1.3946 -1.3946 -0.7294 -0.7294 -0.7256 -0.7256 0.2675 0.2675 0.4845 0.4845 1.4205 1.4205 1.9574 1.9574 2.0100 2.0100 3.4395 3.4395 3.4717 3.4717 3.8176 3.8176 4.1644 4.1644 4.2927 4.2927 4.6953 4.6953 4.7941 4.7941 4.8191 4.8191 5.1763 5.1763 5.7547 5.7547 5.8712 5.8712 6.0362 6.0362 6.2666 6.2666 6.3566 6.3566 6.5924 6.5924 6.7797 6.7797 6.9159 6.9159 7.2126 7.2126 7.5465 7.5465 7.6084 7.6084 8.3635 8.3635 8.3961 8.3961 8.5105 8.5105 8.7033 8.7033 8.7988 8.7988 9.0315 9.0315 9.1428 9.1428 9.3652 9.3652 9.7849 9.7849 10.2543 10.2543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2786 ( 15492 PWs) bands (ev): -68.1468 -68.1468 -68.1466 -68.1466 -68.1464 -68.1464 -35.0896 -35.0896 -35.0885 -35.0885 -35.0875 -35.0875 -34.8082 -34.8082 -34.8076 -34.8076 -34.8070 -34.8070 -34.7948 -34.7948 -34.7924 -34.7924 -34.7899 -34.7899 -2.6157 -2.6157 -2.1045 -2.1045 -1.7737 -1.7737 -1.0494 -1.0494 -0.6087 -0.6086 0.2225 0.2227 0.4152 0.4154 1.6001 1.6006 2.2615 2.2620 2.7525 2.7536 3.5749 3.5779 3.6836 3.6838 3.9828 3.9836 4.3250 4.3259 4.4173 4.4183 4.5867 4.5875 4.6483 4.6520 4.8664 4.8701 4.8828 4.8837 5.2210 5.2244 5.2249 5.2269 5.6807 5.6833 5.9775 5.9776 6.1158 6.1176 6.2392 6.2424 6.4615 6.4625 6.7884 6.7934 7.0404 7.0584 7.0761 7.0843 7.5752 7.5898 8.1173 8.1263 8.2639 8.2693 8.5568 8.5580 8.9174 8.9220 9.3119 9.3142 9.6417 9.6440 9.6583 9.6592 10.5031 10.5097 10.6323 10.6330 10.6819 10.6858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9986 0.0273 0.0185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 15539 PWs) bands (ev): -68.1468 -68.1468 -68.1466 -68.1466 -68.1464 -68.1464 -35.0897 -35.0897 -35.0886 -35.0886 -35.0875 -35.0875 -34.8082 -34.8082 -34.8076 -34.8076 -34.8070 -34.8070 -34.7948 -34.7948 -34.7923 -34.7923 -34.7899 -34.7899 -2.8556 -2.8556 -1.7892 -1.7892 -1.4587 -1.4587 -1.4505 -1.4505 -0.3829 -0.3829 -0.0429 -0.0429 1.1505 1.1505 1.5942 1.5942 1.8928 1.8928 2.4200 2.4200 2.8033 2.8033 3.0647 3.0647 3.2274 3.2274 3.6720 3.6720 4.6469 4.6469 4.7974 4.7974 5.0184 5.0184 5.4924 5.4924 5.5390 5.5390 5.7320 5.7320 5.9454 5.9454 6.1688 6.1688 6.1960 6.1960 6.3628 6.3628 6.6912 6.6912 6.7146 6.7146 7.0235 7.0235 7.0495 7.0495 7.6071 7.6071 7.7040 7.7040 8.0998 8.0998 8.2511 8.2511 8.4171 8.4171 8.8056 8.8056 8.9873 8.9873 9.0272 9.0272 9.3940 9.3940 9.3991 9.3991 9.5764 9.5764 9.7620 9.7620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0672 0.0672 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2786 ( 15541 PWs) bands (ev): -68.1468 -68.1468 -68.1466 -68.1466 -68.1464 -68.1464 -35.0897 -35.0897 -35.0886 -35.0886 -35.0875 -35.0875 -34.8082 -34.8082 -34.8076 -34.8076 -34.8070 -34.8070 -34.7948 -34.7948 -34.7923 -34.7923 -34.7899 -34.7899 -2.7076 -2.7076 -1.8353 -1.8352 -1.6485 -1.6484 -1.3454 -1.3454 -0.7063 -0.7063 -0.3433 -0.3432 1.7055 1.7056 1.7106 1.7106 2.3379 2.3381 2.6994 2.6995 2.8119 2.8123 3.2579 3.2588 3.6813 3.6820 3.7908 3.7918 4.0728 4.0737 4.6738 4.6746 4.8759 4.8773 5.1086 5.1102 5.1194 5.1225 5.3527 5.3559 5.6194 5.6204 5.9761 5.9767 6.1478 6.1526 6.3584 6.3640 6.5890 6.5890 6.6792 6.6924 6.8104 6.8132 7.0517 7.0552 7.1373 7.1398 7.4939 7.5081 8.0155 8.0200 8.4284 8.4336 8.6915 8.6961 8.9810 8.9821 8.9949 9.0006 9.2724 9.2742 9.3180 9.3199 9.7628 9.7721 9.9000 9.9039 10.0019 10.0034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.2153 ev ! total energy = -550.16280281 Ry Harris-Foulkes estimate = -550.16280282 Ry estimated scf accuracy < 8.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -330.19988675 Ry hartree contribution = 195.48316362 Ry xc contribution = -141.27793668 Ry ewald contribution = -274.16796070 Ry smearing contrib. (-TS) = -0.00018230 Ry convergence has been achieved in 13 iterations Writing output data file Mg3Al8FeSi6.save init_run : 7.17s CPU 4.09s WALL ( 1 calls) electrons : 131.66s CPU 83.48s WALL ( 1 calls) Called by init_run: wfcinit : 4.77s CPU 2.65s WALL ( 1 calls) potinit : 0.25s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 94.38s CPU 63.29s WALL ( 13 calls) sum_band : 24.90s CPU 13.43s WALL ( 13 calls) v_of_rho : 0.44s CPU 0.23s WALL ( 14 calls) v_h : 0.03s CPU 0.01s WALL ( 14 calls) v_xc : 0.41s CPU 0.21s WALL ( 14 calls) newd : 11.95s CPU 6.43s WALL ( 14 calls) mix_rho : 0.44s CPU 0.23s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.46s CPU 0.26s WALL ( 216 calls) cegterg : 87.13s CPU 59.52s WALL ( 104 calls) Called by sum_band: sum_band:bec : 6.23s CPU 3.15s WALL ( 104 calls) addusdens : 4.03s CPU 2.64s WALL ( 13 calls) Called by *egterg: h_psi : 62.99s CPU 39.01s WALL ( 451 calls) s_psi : 8.43s CPU 5.67s WALL ( 451 calls) g_psi : 0.07s CPU 0.05s WALL ( 339 calls) cdiaghg : 12.05s CPU 10.89s WALL ( 443 calls) cegterg:over : 2.18s CPU 2.16s WALL ( 339 calls) cegterg:upda : 2.46s CPU 1.83s WALL ( 339 calls) cegterg:last : 0.55s CPU 0.54s WALL ( 104 calls) cdiaghg:chol : 0.58s CPU 0.53s WALL ( 443 calls) cdiaghg:inve : 0.32s CPU 0.33s WALL ( 443 calls) cdiaghg:para : 0.79s CPU 0.75s WALL ( 886 calls) Called by h_psi: h_psi:vloc : 45.29s CPU 27.70s WALL ( 451 calls) h_psi:vnl : 17.57s CPU 11.22s WALL ( 451 calls) add_vuspsi : 9.69s CPU 6.23s WALL ( 451 calls) General routines calbec : 11.78s CPU 6.98s WALL ( 555 calls) fft : 1.42s CPU 0.75s WALL ( 418 calls) ffts : 0.20s CPU 0.09s WALL ( 108 calls) fftw : 50.93s CPU 30.34s WALL ( 141484 calls) interpolate : 0.42s CPU 0.22s WALL ( 108 calls) Parallel routines fft_scatter : 36.97s CPU 22.62s WALL ( 142010 calls) PWSCF : 2m24.50s CPU 1m34.91s WALL This run was terminated on: 15:10:22 15Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=