Program PWSCF v.5.4.0 starts on 11Feb2017 at 5:11:14 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 50 33 9 3150 1643 247 Max 51 34 12 3157 1675 251 Sum 1813 1189 349 113481 59643 8957 bravais-lattice index = 14 lattice parameter (alat) = 9.2823 a.u. unit-cell volume = 1249.3312 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 307.0000 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)= 9.282334 celldm(2)= 1.000000 celldm(3)= 1.803746 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 1.803746 ) 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 0.554402 ) PseudoPot. # 1 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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 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 atomic species valence mass pseudopotential Mo 14.00 95.94000 Mo( 1.00) Al 3.00 26.98150 Al( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9018730 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9018730 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9018730 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9018730 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9018730 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9018730 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 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 = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 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_6 (622) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' -C2 -3C2' -3C2' G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 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 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1848006), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1848006), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1848006), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1848006), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1848006), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1848006), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1848006), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 113481 G-vectors FFT dimensions: ( 54, 54, 96) Smooth grid: 59643 G-vectors FFT dimensions: ( 45, 45, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.46 Mb ( 430, 70) NL pseudopotentials 1.34 Mb ( 215, 408) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 3155) G-vector shells 0.01 Mb ( 1508) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.84 Mb ( 430, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.87 Mb ( 408, 2, 70) Arrays for rho mixing 1.07 Mb ( 8748, 8) Initial potential from superposition of free atoms starting charge 57.97557, renormalised to 58.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 11.8 secs total energy = -329.24171251 Ry Harris-Foulkes estimate = -329.82315559 Ry estimated scf accuracy < 0.76735118 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-03, avg # of iterations = 5.1 total cpu time spent up to now is 19.4 secs total energy = -328.92838191 Ry Harris-Foulkes estimate = -330.90182897 Ry estimated scf accuracy < 6.92338793 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-03, avg # of iterations = 4.0 total cpu time spent up to now is 27.2 secs total energy = -329.73328733 Ry Harris-Foulkes estimate = -329.73697394 Ry estimated scf accuracy < 0.00951851 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-05, avg # of iterations = 4.2 total cpu time spent up to now is 34.4 secs total energy = -329.73464477 Ry Harris-Foulkes estimate = -329.73715397 Ry estimated scf accuracy < 0.00884096 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-05, avg # of iterations = 2.0 total cpu time spent up to now is 39.7 secs total energy = -329.73520823 Ry Harris-Foulkes estimate = -329.73547732 Ry estimated scf accuracy < 0.00065778 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-06, avg # of iterations = 4.9 total cpu time spent up to now is 47.1 secs total energy = -329.73546050 Ry Harris-Foulkes estimate = -329.73560750 Ry estimated scf accuracy < 0.00067821 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-06, avg # of iterations = 2.0 total cpu time spent up to now is 52.5 secs total energy = -329.73549869 Ry Harris-Foulkes estimate = -329.73550897 Ry estimated scf accuracy < 0.00004390 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.57E-08, avg # of iterations = 3.9 total cpu time spent up to now is 58.8 secs total energy = -329.73550757 Ry Harris-Foulkes estimate = -329.73550757 Ry estimated scf accuracy < 0.00000025 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-10, avg # of iterations = 4.4 total cpu time spent up to now is 66.0 secs total energy = -329.73550765 Ry Harris-Foulkes estimate = -329.73550778 Ry estimated scf accuracy < 0.00000049 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-10, avg # of iterations = 2.0 total cpu time spent up to now is 71.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7501 PWs) bands (ev): -49.8584 -49.8584 -49.8584 -49.8584 -25.7041 -25.7041 -25.7033 -25.7033 -23.2656 -23.2656 -23.2637 -23.2637 -23.1708 -23.1708 -23.1705 -23.1705 -0.3868 -0.3868 1.2555 1.2555 1.8183 1.8183 5.9565 5.9565 6.3595 6.3595 6.3813 6.3813 6.6166 6.6166 6.7549 6.7549 6.7799 6.7799 7.1416 7.1416 7.2497 7.2497 7.6812 7.6812 7.7034 7.7034 8.1766 8.1766 8.2068 8.2068 8.2284 8.2284 8.9713 8.9713 9.0412 9.0412 9.1104 9.1104 9.5734 9.5734 10.0306 10.0306 10.1104 10.1104 10.4945 10.4945 10.5233 10.5233 11.6482 11.6482 11.9043 11.9043 11.9052 11.9052 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 0.5997 0.5997 0.1529 0.1529 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1848 ( 7484 PWs) bands (ev): -49.8583 -49.8583 -49.8583 -49.8583 -25.7039 -25.7038 -25.7036 -25.7034 -23.2652 -23.2651 -23.2642 -23.2641 -23.1708 -23.1707 -23.1706 -23.1704 -0.1698 -0.1698 0.4634 0.4634 2.9442 2.9442 4.5481 4.5484 6.3840 6.4037 6.4557 6.4808 6.5613 6.5815 6.6492 6.6762 7.0300 7.0314 7.4230 7.4245 7.6253 7.6265 7.8277 7.8554 7.9579 7.9846 8.1233 8.1253 8.1927 8.2171 8.4955 8.5353 8.7500 8.7550 8.8320 8.8577 8.8697 8.9370 9.4655 9.5338 9.6196 9.6660 10.1395 10.1423 10.8599 10.9181 11.3090 11.3262 11.3656 11.3684 11.4737 11.5346 12.2664 12.3082 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 7466 PWs) bands (ev): -49.8584 -49.8584 -49.8581 -49.8581 -25.7042 -25.7041 -25.7036 -25.7035 -23.2656 -23.2655 -23.2640 -23.2639 -23.1712 -23.1712 -23.1710 -23.1710 -0.1515 -0.1515 1.4557 1.4557 2.0509 2.0510 4.8636 4.8636 5.7153 5.7159 5.9861 5.9888 6.2009 6.2056 6.3171 6.3203 6.8560 6.8562 7.0366 7.0405 7.0752 7.0885 7.2824 7.2959 7.8477 7.8499 8.3661 8.3831 8.6466 8.6717 8.8123 8.8220 9.0459 9.0569 9.2351 9.2354 9.2599 9.2683 9.5177 9.5205 10.0392 10.0504 10.2744 10.2748 10.7597 10.7654 11.3960 11.4012 11.7266 11.7608 12.1418 12.1565 12.2357 12.2591 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1848 ( 7475 PWs) bands (ev): -49.8583 -49.8583 -49.8582 -49.8582 -25.7041 -25.7040 -25.7038 -25.7037 -23.2652 -23.2651 -23.2644 -23.2643 -23.1713 -23.1712 -23.1711 -23.1710 0.0630 0.0630 0.6880 0.6880 3.1380 3.1380 4.6653 4.6656 5.0437 5.0443 5.4624 5.4634 6.2867 6.2889 6.4968 6.5027 6.5845 6.5904 7.0738 7.0744 7.5248 7.5369 7.8250 7.8401 7.9529 7.9632 8.4263 8.4403 8.5786 8.6093 8.7541 8.7663 9.0805 9.1024 9.1860 9.2046 9.4733 9.5024 9.6482 9.7076 9.7212 9.7728 10.1452 10.1556 11.1097 11.1165 11.2435 11.2532 11.5638 11.5679 12.0153 12.0535 12.1515 12.1611 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 7468 PWs) bands (ev): -49.8583 -49.8583 -49.8582 -49.8582 -25.7045 -25.7044 -25.7041 -25.7039 -23.2656 -23.2655 -23.2646 -23.2644 -23.1723 -23.1723 -23.1721 -23.1721 0.5397 0.5397 2.0502 2.0503 2.6474 2.6475 3.2529 3.2529 4.4356 4.4357 4.7384 4.7389 5.9848 5.9861 6.2447 6.2450 6.5760 6.5763 6.6571 6.6585 6.7876 6.7895 7.5053 7.5110 7.6374 7.6435 8.2109 8.2221 8.7980 8.8204 8.9202 8.9528 9.0892 9.1072 9.2848 9.2932 9.6890 9.6985 9.8126 9.8168 10.1508 10.1538 11.5219 11.5250 11.5701 11.5766 11.8573 11.8936 12.0308 12.0322 12.4389 12.4564 12.9430 12.9505 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 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 0.3849 0.1848 ( 7479 PWs) bands (ev): -49.8583 -49.8583 -49.8582 -49.8582 -25.7044 -25.7043 -25.7042 -25.7041 -23.2654 -23.2653 -23.2648 -23.2647 -23.1723 -23.1722 -23.1722 -23.1720 0.7468 0.7468 1.3460 1.3461 3.2359 3.2360 3.7812 3.7814 3.8771 3.8773 5.0105 5.0113 5.6817 5.6826 6.0796 6.0812 6.3409 6.3428 6.4262 6.4297 6.9141 6.9184 7.7217 7.7268 7.8738 7.8821 8.4544 8.4658 8.6465 8.6698 9.0027 9.0163 9.0812 9.1036 9.3663 9.3989 9.5785 9.5806 9.7393 9.7675 10.3141 10.3155 10.9086 10.9104 11.7522 11.7623 11.8655 11.8881 12.0914 12.1111 12.2427 12.2497 12.4665 12.4834 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 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 ( 7416 PWs) bands (ev): -49.8580 -49.8580 -49.8579 -49.8579 -25.7045 -25.7045 -25.7042 -25.7042 -23.2654 -23.2654 -23.2648 -23.2648 -23.1726 -23.1726 -23.1726 -23.1726 1.5377 1.5377 1.7644 1.7644 2.8579 2.8579 3.2657 3.2657 3.7371 3.7371 3.7647 3.7647 5.8343 5.8343 5.9026 5.9026 6.3800 6.3800 6.6552 6.6552 6.8667 6.8667 7.4536 7.4536 7.8191 7.8191 8.4512 8.4512 8.6460 8.6460 8.7817 8.7817 8.9228 8.9228 9.3535 9.3535 9.4343 9.4343 9.7333 9.7333 10.9812 10.9812 11.5806 11.5806 11.8396 11.8396 12.2159 12.2159 12.2774 12.2774 12.4734 12.4734 12.8357 12.8357 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 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 0.1848 ( 7458 PWs) bands (ev): -49.8582 -49.8582 -49.8581 -49.8581 -25.7045 -25.7045 -25.7043 -25.7043 -23.2654 -23.2653 -23.2650 -23.2650 -23.1728 -23.1727 -23.1726 -23.1726 1.7227 1.7228 1.9604 1.9605 2.2884 2.2885 2.5777 2.5778 4.4745 4.4747 4.6024 4.6025 5.6647 5.6654 5.9908 5.9932 6.2074 6.2091 6.2581 6.2623 6.4127 6.4161 7.4898 7.4916 8.0906 8.0907 8.1976 8.1987 8.7192 8.7425 8.9135 8.9374 8.9391 8.9799 9.3237 9.3648 9.3817 9.3909 9.7367 9.7788 11.0051 11.0058 11.1711 11.1753 12.1004 12.1060 12.1576 12.1604 12.2416 12.2467 12.7493 12.7526 12.8568 12.8667 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 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 = 0.1667 0.2887-0.0000 ( 7477 PWs) bands (ev): -49.8583 -49.8583 -49.8582 -49.8582 -25.7045 -25.7044 -25.7039 -25.7038 -23.2657 -23.2655 -23.2644 -23.2643 -23.1720 -23.1720 -23.1718 -23.1718 0.3118 0.3118 1.8537 1.8538 2.4859 2.4860 3.9382 3.9384 4.4357 4.4358 5.3509 5.3511 5.3756 5.3763 6.0842 6.0844 6.5104 6.5116 6.8735 6.8739 7.2794 7.3007 7.4617 7.4897 8.2804 8.2853 8.5764 8.5851 8.7640 8.7640 8.8344 8.8441 9.0397 9.0407 9.2134 9.2249 9.3470 9.3502 9.6818 9.6871 9.7869 9.8007 11.1902 11.1975 11.4673 11.4715 11.7271 11.7359 12.2707 12.3053 12.4165 12.4489 12.6191 12.6290 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 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 = 0.1667 0.2887 0.1848 ( 7476 PWs) bands (ev): -49.8583 -49.8583 -49.8582 -49.8582 -25.7043 -25.7042 -25.7041 -25.7040 -23.2653 -23.2652 -23.2647 -23.2646 -23.1721 -23.1719 -23.1719 -23.1718 0.5215 0.5215 1.1296 1.1296 3.4664 3.4665 4.1000 4.1004 4.4648 4.4656 4.6742 4.6749 5.0627 5.0635 5.7782 5.7796 6.7838 6.7867 7.2189 7.2237 7.4333 7.4482 7.5064 7.5228 8.1550 8.1628 8.4454 8.4589 8.6679 8.6747 8.8122 8.8288 9.1993 9.2035 9.2836 9.3091 9.4992 9.5451 9.7326 9.7893 9.8741 9.9013 10.6329 10.6345 11.6282 11.6393 11.6785 11.6938 12.0857 12.1152 12.1374 12.1566 12.3668 12.3932 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 7448 PWs) bands (ev): -49.8582 -49.8582 -49.8580 -49.8580 -25.7046 -25.7045 -25.7043 -25.7042 -23.2655 -23.2654 -23.2649 -23.2647 -23.1727 -23.1727 -23.1726 -23.1726 1.2043 1.2043 2.4713 2.4715 2.6309 2.6312 3.2664 3.2666 3.8694 3.8729 3.8971 3.9010 5.0187 5.0208 5.1207 5.1226 6.2043 6.2050 7.2641 7.2704 7.4435 7.4492 7.6370 7.6502 8.2589 8.2608 8.6486 8.6580 8.7237 8.7545 8.8691 8.8976 9.1203 9.1345 9.2731 9.2886 9.5206 9.5312 9.7452 9.7612 10.1870 10.1982 11.6792 11.6907 11.8751 11.9135 11.9235 11.9753 12.2641 12.2768 12.3611 12.3785 12.5958 12.6075 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 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 = 0.1667 0.4811 0.1848 ( 7457 PWs) bands (ev): -49.8582 -49.8582 -49.8581 -49.8581 -25.7045 -25.7044 -25.7044 -25.7043 -23.2653 -23.2653 -23.2650 -23.2650 -23.1727 -23.1727 -23.1726 -23.1726 1.4031 1.4031 1.9715 1.9715 2.6942 2.6942 3.2111 3.2112 3.8596 3.8600 4.3987 4.3991 4.7218 4.7224 5.8102 5.8109 6.1781 6.1788 6.9055 6.9066 7.1400 7.1418 7.6489 7.6505 8.0173 8.0214 8.1886 8.1969 8.8449 8.8473 9.0318 9.0603 9.2215 9.2369 9.2772 9.3179 9.5565 9.5791 9.8315 9.8516 10.4950 10.4993 11.1791 11.1885 11.8671 11.8905 11.9432 11.9649 12.2274 12.2301 12.6581 12.6671 12.9230 12.9410 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 0.5909 0.5131 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 = 0.3333 0.5774-0.0000 ( 7422 PWs) bands (ev): -49.8580 -49.8580 -49.8580 -49.8580 -25.7046 -25.7044 -25.7044 -25.7043 -23.2653 -23.2652 -23.2652 -23.2650 -23.1729 -23.1729 -23.1729 -23.1729 2.0438 2.0438 2.3864 2.3865 2.4031 2.4031 3.3454 3.3454 3.8137 3.8146 3.8155 3.8155 4.1132 4.1132 5.1077 5.1083 5.1174 5.1174 7.4923 7.4923 7.9290 7.9329 7.9358 7.9358 8.6460 8.6460 8.6567 8.6791 8.6843 8.6843 9.2817 9.2817 9.3188 9.3533 9.5218 9.5218 9.6179 9.6179 9.9110 9.9110 10.3503 10.3555 10.3694 10.3694 11.7455 11.7455 12.1954 12.1954 12.2136 12.2187 12.5383 12.5384 12.5502 12.5720 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1848 ( 7452 PWs) bands (ev): -49.8581 -49.8581 -49.8581 -49.8581 -25.7046 -25.7045 -25.7045 -25.7044 -23.2653 -23.2652 -23.2652 -23.2651 -23.1729 -23.1729 -23.1729 -23.1729 2.2239 2.2243 2.5410 2.5475 2.5592 2.5661 2.7499 2.7505 3.3131 3.3159 3.3279 3.3313 5.0304 5.0320 5.9062 5.9110 5.9546 5.9610 6.4550 6.4576 7.2758 7.2772 7.3335 7.3377 8.4384 8.4502 8.5214 8.5381 8.9994 9.0151 9.2026 9.2563 9.2629 9.2847 9.3602 9.4085 9.8617 9.8708 10.0207 10.0216 10.7244 10.7370 10.7521 10.7728 11.8215 11.8467 11.9210 11.9316 12.4367 12.4396 12.4577 12.4660 12.8107 12.8276 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 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 10.5000 ev ! total energy = -329.73550769 Ry Harris-Foulkes estimate = -329.73550770 Ry estimated scf accuracy < 6.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -120.62244770 Ry hartree contribution = 85.16644952 Ry xc contribution = -65.32326983 Ry ewald contribution = -228.95591483 Ry smearing contrib. (-TS) = -0.00032486 Ry convergence has been achieved in 10 iterations Writing output data file Al5Mo.save init_run : 6.98s CPU 3.70s WALL ( 1 calls) electrons : 114.00s CPU 65.88s WALL ( 1 calls) Called by init_run: wfcinit : 5.38s CPU 2.80s WALL ( 1 calls) potinit : 0.18s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 87.95s CPU 51.84s WALL ( 10 calls) sum_band : 18.98s CPU 10.22s WALL ( 10 calls) v_of_rho : 0.20s CPU 0.10s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.18s CPU 0.09s WALL ( 11 calls) newd : 7.19s CPU 3.80s WALL ( 11 calls) mix_rho : 0.18s CPU 0.10s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.53s CPU 0.25s WALL ( 294 calls) cegterg : 80.72s CPU 48.13s WALL ( 140 calls) Called by sum_band: sum_band:bec : 6.18s CPU 3.13s WALL ( 140 calls) addusdens : 1.78s CPU 1.14s WALL ( 10 calls) Called by *egterg: h_psi : 58.63s CPU 33.49s WALL ( 649 calls) s_psi : 8.14s CPU 4.48s WALL ( 649 calls) g_psi : 0.10s CPU 0.05s WALL ( 495 calls) cdiaghg : 11.35s CPU 8.02s WALL ( 635 calls) cegterg:over : 2.63s CPU 1.70s WALL ( 495 calls) cegterg:upda : 2.36s CPU 1.46s WALL ( 495 calls) cegterg:last : 0.41s CPU 0.35s WALL ( 140 calls) cdiaghg:chol : 0.75s CPU 0.47s WALL ( 635 calls) cdiaghg:inve : 0.42s CPU 0.30s WALL ( 635 calls) cdiaghg:para : 0.70s CPU 0.55s WALL ( 1270 calls) Called by h_psi: h_psi:vloc : 42.05s CPU 24.29s WALL ( 649 calls) h_psi:vnl : 16.47s CPU 9.13s WALL ( 649 calls) add_vuspsi : 9.95s CPU 5.45s WALL ( 649 calls) General routines calbec : 8.95s CPU 4.93s WALL ( 789 calls) fft : 0.64s CPU 0.34s WALL ( 325 calls) ffts : 0.07s CPU 0.04s WALL ( 84 calls) fftw : 46.94s CPU 26.91s WALL ( 138104 calls) interpolate : 0.17s CPU 0.08s WALL ( 84 calls) Parallel routines fft_scatter : 19.08s CPU 10.91s WALL ( 138513 calls) PWSCF : 2m 4.36s CPU 1m14.25s WALL This run was terminated on: 5:12:28 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=