Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15: 0 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 36 processors 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 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 k-point group (pool) 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 107 65 17 8555 4081 577 Max 108 66 19 8564 4100 582 Sum 3853 2347 649 308051 147255 20845 bravais-lattice index = 14 lattice parameter (alat) = 12.0374 a.u. unit-cell volume = 2404.5307 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 78.00 number of Kohn-Sham states= 94 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)= 12.037366 celldm(2)= 1.000000 celldm(3)= 1.591862 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 1.591862 ) 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 0.628195 ) PseudoPot. # 1 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. # 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 PseudoPot. # 3 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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 Mg 10.00 24.30500 Mg( 1.00) Al 3.00 26.98150 Al( 1.00) Sr 10.00 87.62000 Sr( 1.00) 24 Sym. Ops., with inversion, found (12 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 ) ( -0.7959309 ) 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 ) ( 0.7959309 ) 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 ) ( -0.7959309 ) 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 ) ( -0.7959309 ) 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 ) ( 0.7959309 ) 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 ) ( 0.7959309 ) 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 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7959309 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7959309 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7959309 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7959309 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7959309 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7959309 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 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] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 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 0.2093984), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.2093984), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.2093984), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.2093984), 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: 308051 G-vectors FFT dimensions: ( 75, 75, 120) Smooth grid: 147255 G-vectors FFT dimensions: ( 60, 60, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.48 Mb ( 1032, 94) NL pseudopotentials 2.90 Mb ( 516, 368) Each V/rho on FFT grid 0.34 Mb ( 22500) Each G-vector array 0.07 Mb ( 8559) G-vector shells 0.03 Mb ( 4062) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.92 Mb ( 1032, 376) Each subspace H/S matrix 0.13 Mb ( 94, 94) Each matrix 1.06 Mb ( 368, 2, 94) Arrays for rho mixing 2.75 Mb ( 22500, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 77.95417, renormalised to 78.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 68.3 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 6.1 total cpu time spent up to now is 19.7 secs total energy = -564.57480870 Ry Harris-Foulkes estimate = -564.62116512 Ry estimated scf accuracy < 0.11118372 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-04, avg # of iterations = 4.2 total cpu time spent up to now is 26.2 secs total energy = -564.58970043 Ry Harris-Foulkes estimate = -564.61970834 Ry estimated scf accuracy < 0.06146985 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-05, avg # of iterations = 2.5 total cpu time spent up to now is 32.0 secs total energy = -564.60364049 Ry Harris-Foulkes estimate = -564.60398507 Ry estimated scf accuracy < 0.00252466 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-06, avg # of iterations = 9.9 total cpu time spent up to now is 40.5 secs total energy = -564.60404526 Ry Harris-Foulkes estimate = -564.60415419 Ry estimated scf accuracy < 0.00022953 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-07, avg # of iterations = 3.0 total cpu time spent up to now is 46.3 secs total energy = -564.60409317 Ry Harris-Foulkes estimate = -564.60410682 Ry estimated scf accuracy < 0.00003194 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-08, avg # of iterations = 3.5 total cpu time spent up to now is 52.4 secs total energy = -564.60410259 Ry Harris-Foulkes estimate = -564.60410290 Ry estimated scf accuracy < 0.00000098 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-09, avg # of iterations = 4.0 total cpu time spent up to now is 59.5 secs total energy = -564.60410307 Ry Harris-Foulkes estimate = -564.60410308 Ry estimated scf accuracy < 0.00000010 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-10, avg # of iterations = 2.8 total cpu time spent up to now is 65.6 secs total energy = -564.60410309 Ry Harris-Foulkes estimate = -564.60410310 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-11, avg # of iterations = 3.2 total cpu time spent up to now is 71.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18413 PWs) bands (ev): -70.2676 -70.2676 -70.2676 -70.2676 -37.2065 -37.2065 -37.2065 -37.2065 -36.9251 -36.9251 -36.9251 -36.9251 -36.9109 -36.9109 -36.9109 -36.9109 -30.1711 -30.1711 -30.1622 -30.1622 -30.1452 -30.1452 -30.1364 -30.1364 -13.0234 -13.0234 -12.9970 -12.9970 -12.9375 -12.9375 -12.8994 -12.8994 -11.9118 -11.9118 -11.8929 -11.8929 -11.8920 -11.8920 -11.8397 -11.8397 -11.7975 -11.7975 -11.7483 -11.7483 -11.7444 -11.7444 -11.7261 -11.7261 -1.3727 -1.3727 -0.6667 -0.6667 1.6021 1.6021 2.5568 2.5568 2.5617 2.5617 3.0005 3.0005 3.0041 3.0041 3.0138 3.0138 3.4073 3.4073 4.3510 4.3510 4.3799 4.3799 4.3808 4.3808 4.6374 4.6374 4.6702 4.6702 4.9362 4.9362 4.9491 4.9491 5.3399 5.3399 6.3137 6.3137 6.3471 6.3471 6.5277 6.5277 7.0547 7.0547 7.3579 7.3579 8.3313 8.3378 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 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 0.2094 ( 18347 PWs) bands (ev): -70.2676 -70.2676 -70.2676 -70.2676 -37.2065 -37.2065 -37.2065 -37.2065 -36.9250 -36.9250 -36.9250 -36.9250 -36.9109 -36.9109 -36.9109 -36.9109 -30.1693 -30.1693 -30.1651 -30.1651 -30.1423 -30.1423 -30.1381 -30.1381 -13.0185 -13.0185 -13.0059 -13.0059 -12.9257 -12.9257 -12.9073 -12.9073 -11.9075 -11.9075 -11.8981 -11.8981 -11.8822 -11.8822 -11.8582 -11.8582 -11.7799 -11.7799 -11.7574 -11.7574 -11.7394 -11.7394 -11.7303 -11.7303 -1.2361 -1.2361 -0.8974 -0.8974 2.0789 2.0789 2.6452 2.6452 2.6500 2.6500 2.8607 2.8607 2.8648 2.8648 2.9375 2.9375 3.3746 3.3746 3.4845 3.4845 4.4254 4.4254 4.4446 4.4446 4.5529 4.5529 4.5832 4.5832 5.2778 5.2778 5.2856 5.2856 5.9410 5.9410 5.9569 5.9569 6.2074 6.2074 6.2176 6.2176 7.1291 7.1291 7.8804 7.8804 8.1027 8.1033 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 k = 0.0000 0.2887-0.0000 ( 18405 PWs) bands (ev): -70.2676 -70.2676 -70.2676 -70.2676 -37.2065 -37.2065 -37.2065 -37.2065 -36.9251 -36.9251 -36.9251 -36.9251 -36.9109 -36.9109 -36.9109 -36.9109 -30.1678 -30.1678 -30.1589 -30.1589 -30.1485 -30.1485 -30.1397 -30.1397 -13.0137 -13.0137 -12.9865 -12.9865 -12.9497 -12.9497 -12.9139 -12.9139 -11.9086 -11.9086 -11.8930 -11.8930 -11.8880 -11.8880 -11.8230 -11.8230 -11.8120 -11.8119 -11.7526 -11.7526 -11.7436 -11.7436 -11.7298 -11.7298 -1.0783 -1.0783 -0.4482 -0.4482 1.2461 1.2461 1.6083 1.6083 1.9023 1.9023 2.4389 2.4389 2.6760 2.6760 3.7418 3.7418 3.9596 3.9596 4.2549 4.2549 4.5407 4.5407 4.9782 4.9782 5.0739 5.0739 5.0758 5.0758 5.3063 5.3063 5.3485 5.3485 5.7212 5.7212 5.7291 5.7291 6.4064 6.4064 7.2095 7.2095 7.3960 7.3960 7.6109 7.6109 7.9816 7.9819 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 k = 0.0000 0.2887 0.2094 ( 18405 PWs) bands (ev): -70.2676 -70.2676 -70.2676 -70.2676 -37.2065 -37.2065 -37.2065 -37.2065 -36.9251 -36.9251 -36.9251 -36.9251 -36.9109 -36.9109 -36.9109 -36.9109 -30.1662 -30.1662 -30.1621 -30.1621 -30.1454 -30.1454 -30.1413 -30.1413 -13.0089 -13.0089 -12.9964 -12.9964 -12.9376 -12.9376 -12.9208 -12.9208 -11.9071 -11.9071 -11.8998 -11.8998 -11.8738 -11.8738 -11.8470 -11.8470 -11.7886 -11.7886 -11.7639 -11.7639 -11.7388 -11.7388 -11.7319 -11.7319 -0.9532 -0.9532 -0.6485 -0.6485 1.3227 1.3227 1.4999 1.4999 2.3737 2.3737 2.4930 2.4930 2.6110 2.6110 3.3713 3.3713 3.7734 3.7734 4.0238 4.0238 4.5984 4.5984 5.0161 5.0161 5.0347 5.0347 5.0967 5.0967 5.2670 5.2670 5.5501 5.5501 5.5659 5.5659 6.0735 6.0735 6.4833 6.4833 7.0001 7.0001 7.2123 7.2123 7.6835 7.6835 7.9576 7.9577 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 0.7662 0.7662 0.5066 0.5066 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 ( 18416 PWs) bands (ev): -70.2676 -70.2676 -70.2676 -70.2676 -37.2065 -37.2065 -37.2065 -37.2065 -36.9251 -36.9251 -36.9251 -36.9251 -36.9109 -36.9109 -36.9109 -36.9109 -30.1625 -30.1625 -30.1538 -30.1538 -30.1536 -30.1536 -30.1450 -30.1450 -12.9974 -12.9974 -12.9691 -12.9691 -12.9680 -12.9680 -12.9358 -12.9358 -11.9140 -11.9140 -11.8845 -11.8845 -11.8755 -11.8755 -11.8323 -11.8323 -11.8035 -11.8035 -11.7585 -11.7585 -11.7536 -11.7536 -11.7266 -11.7266 -0.4915 -0.4915 -0.1123 -0.1123 0.3765 0.3765 0.6780 0.6780 2.3517 2.3517 2.3826 2.3826 2.4567 2.4567 3.4594 3.4594 3.5608 3.5608 3.8900 3.8900 4.8866 4.8866 5.1573 5.1573 5.2212 5.2212 5.9092 5.9092 6.0855 6.0855 6.4949 6.4949 6.5548 6.5548 6.6616 6.6616 6.7138 6.7138 6.8537 6.8537 7.1745 7.1745 7.1828 7.1828 7.2749 7.2749 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 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 0.2094 ( 18398 PWs) bands (ev): -70.2676 -70.2676 -70.2676 -70.2676 -37.2065 -37.2065 -37.2065 -37.2065 -36.9251 -36.9251 -36.9251 -36.9251 -36.9109 -36.9109 -36.9109 -36.9109 -30.1613 -30.1613 -30.1581 -30.1581 -30.1493 -30.1493 -30.1462 -30.1462 -12.9935 -12.9935 -12.9831 -12.9831 -12.9529 -12.9529 -12.9406 -12.9406 -11.9104 -11.9104 -11.8986 -11.8986 -11.8586 -11.8586 -11.8381 -11.8381 -11.7970 -11.7970 -11.7763 -11.7763 -11.7400 -11.7400 -11.7298 -11.7298 -0.3990 -0.3990 -0.1987 -0.1987 0.3979 0.3979 0.5682 0.5682 2.3776 2.3776 2.4301 2.4301 2.8099 2.8099 3.2924 3.2924 3.6209 3.6209 3.9012 3.9012 4.2016 4.2016 5.0408 5.0408 5.3807 5.3807 5.8096 5.8096 6.0709 6.0709 6.4190 6.4190 6.5461 6.5461 6.5819 6.5819 7.1298 7.1298 7.1422 7.1422 7.1604 7.1604 7.2059 7.2059 7.3192 7.3192 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 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 = 0.2500 0.4330-0.0000 ( 18415 PWs) bands (ev): -70.2676 -70.2676 -70.2676 -70.2676 -37.2065 -37.2065 -37.2065 -37.2065 -36.9251 -36.9251 -36.9251 -36.9251 -36.9109 -36.9109 -36.9109 -36.9109 -30.1625 -30.1625 -30.1538 -30.1538 -30.1536 -30.1536 -30.1450 -30.1450 -12.9975 -12.9975 -12.9708 -12.9708 -12.9663 -12.9663 -12.9357 -12.9357 -11.9199 -11.9199 -11.8799 -11.8799 -11.8727 -11.8727 -11.8239 -11.8239 -11.8108 -11.8108 -11.7666 -11.7666 -11.7531 -11.7531 -11.7216 -11.7216 -0.5693 -0.5693 -0.0629 -0.0629 0.5143 0.5143 0.7635 0.7635 1.9747 1.9747 2.0574 2.0574 2.3374 2.3374 3.8569 3.8569 4.4910 4.4910 4.6392 4.6392 4.7244 4.7244 4.8752 4.8752 4.9581 4.9581 5.2690 5.2690 5.7000 5.7000 5.9173 5.9173 6.1004 6.1004 6.4904 6.4904 6.8528 6.8528 6.8730 6.8730 7.2967 7.2967 7.3072 7.3072 7.4116 7.4116 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 0.0001 0.0001 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 0.2094 ( 18388 PWs) bands (ev): -70.2676 -70.2676 -70.2676 -70.2676 -37.2065 -37.2065 -37.2065 -37.2065 -36.9251 -36.9251 -36.9251 -36.9251 -36.9109 -36.9109 -36.9109 -36.9109 -30.1613 -30.1613 -30.1581 -30.1581 -30.1494 -30.1494 -30.1462 -30.1462 -12.9937 -12.9937 -12.9831 -12.9831 -12.9529 -12.9529 -12.9404 -12.9404 -11.9209 -11.9209 -11.8798 -11.8798 -11.8703 -11.8703 -11.8257 -11.8257 -11.8077 -11.8077 -11.7667 -11.7667 -11.7578 -11.7578 -11.7200 -11.7200 -0.4649 -0.4649 -0.2169 -0.2169 0.5827 0.5827 0.7067 0.7067 1.9304 1.9304 1.9820 1.9820 2.7819 2.7819 3.8052 3.8052 4.1107 4.1107 4.5884 4.5884 4.7612 4.7612 4.8725 4.8725 4.9189 4.9189 5.0919 5.0919 5.5480 5.5480 5.5960 5.5960 6.5046 6.5046 6.8575 6.8575 6.8984 6.8984 7.0231 7.0231 7.0484 7.0484 7.5893 7.5894 7.7047 7.7047 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 0.7928 0.7928 0.1010 0.1010 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 5.5662 ev ! total energy = -564.60410310 Ry Harris-Foulkes estimate = -564.60410310 Ry estimated scf accuracy < 2.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -326.95041617 Ry hartree contribution = 173.23752658 Ry xc contribution = -123.03841333 Ry ewald contribution = -287.85176278 Ry smearing contrib. (-TS) = -0.00103740 Ry convergence has been achieved in 9 iterations Writing output data file Sr2MgAl3.save init_run : 2.89s CPU 3.21s WALL ( 1 calls) electrons : 62.72s CPU 66.18s WALL ( 1 calls) Called by init_run: wfcinit : 1.96s CPU 2.08s WALL ( 1 calls) potinit : 0.12s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 50.68s CPU 51.03s WALL ( 10 calls) sum_band : 9.12s CPU 10.78s WALL ( 10 calls) v_of_rho : 0.16s CPU 0.16s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.15s CPU 0.15s WALL ( 10 calls) newd : 2.82s CPU 4.38s WALL ( 10 calls) mix_rho : 0.12s CPU 0.12s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.33s WALL ( 168 calls) cegterg : 46.35s CPU 46.69s WALL ( 80 calls) Called by sum_band: sum_band:bec : 0.94s CPU 0.94s WALL ( 80 calls) addusdens : 2.16s CPU 3.79s WALL ( 10 calls) Called by *egterg: h_psi : 29.98s CPU 30.23s WALL ( 443 calls) s_psi : 3.87s CPU 3.81s WALL ( 443 calls) g_psi : 0.08s CPU 0.08s WALL ( 355 calls) cdiaghg : 6.68s CPU 6.77s WALL ( 427 calls) cegterg:over : 2.38s CPU 2.36s WALL ( 355 calls) cegterg:upda : 2.44s CPU 2.44s WALL ( 355 calls) cegterg:last : 0.76s CPU 0.76s WALL ( 80 calls) cdiaghg:chol : 0.41s CPU 0.41s WALL ( 427 calls) cdiaghg:inve : 0.23s CPU 0.30s WALL ( 427 calls) cdiaghg:para : 0.51s CPU 0.55s WALL ( 854 calls) Called by h_psi: h_psi:vloc : 23.09s CPU 23.38s WALL ( 443 calls) h_psi:vnl : 6.73s CPU 6.67s WALL ( 443 calls) add_vuspsi : 3.37s CPU 3.43s WALL ( 443 calls) General routines calbec : 4.43s CPU 4.31s WALL ( 523 calls) fft : 0.32s CPU 0.33s WALL ( 304 calls) ffts : 0.04s CPU 0.04s WALL ( 80 calls) fftw : 25.10s CPU 25.41s WALL ( 99416 calls) interpolate : 0.12s CPU 0.13s WALL ( 80 calls) Parallel routines fft_scatter : 7.43s CPU 7.63s WALL ( 99800 calls) PWSCF : 1m 9.53s CPU 1m14.63s WALL This run was terminated on: 19:16:14 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=