Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:30: 3 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 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 31 21 6 1515 819 125 Max 32 22 8 1522 839 136 Sum 1135 757 223 54667 29867 4755 bravais-lattice index = 14 lattice parameter (alat) = 7.8972 a.u. unit-cell volume = 758.2322 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 263.0000 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)= 7.897165 celldm(2)= 1.000000 celldm(3)= 1.777698 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 1.777698 ) 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 0.562525 ) PseudoPot. # 1 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 PseudoPot. # 2 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 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 atomic species valence mass pseudopotential Si 4.00 28.08550 Si( 1.00) Sr 10.00 87.62000 Sr( 1.00) Al 3.00 26.98150 Al( 1.00) 12 Sym. Ops., with 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 inversion 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 [1,0,0] 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. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 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. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 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 [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 inv. 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_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 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' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 17 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 0.1875084), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1875084), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1875084), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1875084), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1875084), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1875084), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1875084), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.1875084), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.1875084), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.1875084), wk = 0.1111111 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 = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 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 = 0.1111111 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0555556 k( 16) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 17) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.1111111 Dense grid: 54667 G-vectors FFT dimensions: ( 45, 45, 75) Smooth grid: 29867 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 214, 32) NL pseudopotentials 0.28 Mb ( 107, 170) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.01 Mb ( 1522) G-vector shells 0.01 Mb ( 729) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.42 Mb ( 214, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.17 Mb ( 170, 2, 32) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 23.98677, renormalised to 24.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 3.7 secs per-process dynamical memory: 42.2 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.33E-04, avg # of iterations = 2.4 total cpu time spent up to now is 6.2 secs total energy = -103.19218975 Ry Harris-Foulkes estimate = -103.26481622 Ry estimated scf accuracy < 0.15292399 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-04, avg # of iterations = 3.1 total cpu time spent up to now is 7.5 secs total energy = -103.22325678 Ry Harris-Foulkes estimate = -103.24068467 Ry estimated scf accuracy < 0.03173536 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-04, avg # of iterations = 3.6 total cpu time spent up to now is 8.9 secs total energy = -103.22826816 Ry Harris-Foulkes estimate = -103.23359325 Ry estimated scf accuracy < 0.01048043 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-05, avg # of iterations = 3.8 total cpu time spent up to now is 10.2 secs total energy = -103.23103969 Ry Harris-Foulkes estimate = -103.23265904 Ry estimated scf accuracy < 0.00522798 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-05, avg # of iterations = 2.9 total cpu time spent up to now is 11.5 secs total energy = -103.23172815 Ry Harris-Foulkes estimate = -103.23174734 Ry estimated scf accuracy < 0.00005545 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-07, avg # of iterations = 6.2 total cpu time spent up to now is 13.3 secs total energy = -103.23176522 Ry Harris-Foulkes estimate = -103.23176814 Ry estimated scf accuracy < 0.00000828 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-08, avg # of iterations = 3.1 total cpu time spent up to now is 14.5 secs total energy = -103.23176689 Ry Harris-Foulkes estimate = -103.23176701 Ry estimated scf accuracy < 0.00000026 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 3.2 total cpu time spent up to now is 15.8 secs total energy = -103.23176700 Ry Harris-Foulkes estimate = -103.23176700 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.05E-11, avg # of iterations = 3.0 total cpu time spent up to now is 17.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -28.1797 -28.1797 -11.0050 -11.0050 -9.9235 -9.9235 -9.7984 -9.7984 -3.2730 -3.2730 -1.2051 -1.2051 2.1110 2.1110 5.7261 5.7261 5.7466 5.7466 7.0042 7.0042 7.1780 7.1780 7.2048 7.2048 7.7080 7.7080 8.0570 8.0570 9.2198 9.2198 9.2323 9.2323 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 0.0031 0.0031 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 0.1875 ( 3762 PWs) bands (ev): -28.1797 -28.1797 -11.0054 -11.0054 -9.9247 -9.9247 -9.7984 -9.7984 -3.1031 -3.1031 -1.6272 -1.6272 2.9986 2.9986 5.3626 5.3626 5.8942 5.8942 5.9169 5.9169 6.7364 6.7364 6.7570 6.7570 7.4786 7.4786 9.0193 9.0193 9.0318 9.0318 9.0820 9.0820 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 3731 PWs) bands (ev): -28.1760 -28.1760 -11.0200 -11.0200 -9.9317 -9.9317 -9.8369 -9.8369 -2.9878 -2.9878 -1.0316 -1.0316 2.4340 2.4340 4.0054 4.0054 5.4089 5.4089 5.5167 5.5167 6.6115 6.6115 6.7243 6.7243 7.9486 7.9486 8.7175 8.7175 9.4009 9.4009 9.6248 9.6248 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1875 ( 3761 PWs) bands (ev): -28.1760 -28.1760 -11.0203 -11.0203 -9.9326 -9.9326 -9.8369 -9.8369 -2.8455 -2.8455 -1.3784 -1.3784 3.1668 3.1668 4.0930 4.0930 5.2033 5.2033 5.4812 5.4812 5.7086 5.7086 6.4093 6.4093 7.9589 7.9589 8.8351 8.8351 9.8477 9.8477 10.0233 10.0233 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 3726 PWs) bands (ev): -28.1687 -28.1687 -11.0543 -11.0543 -9.9730 -9.9730 -9.8797 -9.8797 -2.1954 -2.1954 -0.6333 -0.6333 2.0215 2.0215 3.0560 3.0560 3.8481 3.8481 4.9172 4.9172 5.8068 5.8068 5.9463 5.9463 7.1593 7.1593 8.9453 8.9453 9.6191 9.6191 9.8198 9.8198 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1875 ( 3732 PWs) bands (ev): -28.1687 -28.1687 -11.0544 -11.0544 -9.9731 -9.9731 -9.8798 -9.8798 -2.1224 -2.1224 -0.7989 -0.7989 2.0892 2.0892 3.1221 3.1221 4.0562 4.0562 4.8319 4.8319 5.6085 5.6085 6.0984 6.0984 7.3447 7.3447 8.4535 8.4535 8.9289 8.9289 10.0175 10.0175 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 3742 PWs) bands (ev): -28.1650 -28.1650 -11.0736 -11.0736 -10.0047 -10.0047 -9.8855 -9.8855 -1.3954 -1.3954 -0.6516 -0.6516 1.2376 1.2376 2.4568 2.4568 4.4601 4.4601 4.7193 4.7193 4.8887 4.8887 5.7028 5.7028 6.8323 6.8323 8.8121 8.8121 9.3640 9.3640 10.5829 10.5829 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 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1875 ( 3736 PWs) bands (ev): -28.1650 -28.1650 -11.0736 -11.0736 -10.0046 -10.0046 -9.8857 -9.8857 -1.4767 -1.4767 -0.4983 -0.4983 1.3549 1.3549 2.0073 2.0073 4.4289 4.4289 4.5780 4.5780 5.7429 5.7429 5.9905 5.9905 7.0763 7.0763 8.0994 8.0994 8.4516 8.4516 9.5279 9.5279 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 3735 PWs) bands (ev): -28.1705 -28.1705 -11.0446 -11.0446 -9.9524 -9.9524 -9.8814 -9.8814 -2.4459 -2.4459 -0.7291 -0.7291 2.6784 2.6784 2.9617 2.9617 4.0575 4.0575 4.5809 4.5809 5.6087 5.6087 6.3367 6.3367 8.5689 8.5689 8.9494 8.9494 9.6716 9.6716 9.7770 9.7770 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1875 ( 3734 PWs) bands (ev): -28.1705 -28.1705 -11.0448 -11.0448 -9.9528 -9.9528 -9.8814 -9.8814 -2.3600 -2.3600 -0.9229 -0.9229 2.6213 2.6213 3.2592 3.2592 4.2901 4.2901 4.5540 4.5540 5.6822 5.6822 5.9449 5.9449 8.1661 8.1661 8.9908 8.9908 9.3391 9.3391 9.9960 9.9961 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 3740 PWs) bands (ev): -28.1650 -28.1650 -11.0711 -11.0711 -9.9879 -9.9879 -9.9065 -9.9065 -1.5230 -1.5230 -0.4988 -0.4988 1.5403 1.5403 2.5391 2.5391 3.6103 3.6103 4.2829 4.2829 5.1093 5.1093 5.4457 5.4457 8.4864 8.4864 9.0493 9.0493 9.7234 9.7234 10.1836 10.1836 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1875 ( 3733 PWs) bands (ev): -28.1650 -28.1650 -11.0712 -11.0712 -9.9878 -9.9878 -9.9066 -9.9066 -1.5186 -1.5186 -0.5159 -0.5159 1.6008 1.6008 2.3654 2.3654 3.7501 3.7501 4.3842 4.3842 5.1421 5.1421 5.5757 5.5757 8.3111 8.3111 8.4449 8.4449 9.4254 9.4254 9.7235 9.7235 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 3720 PWs) bands (ev): -28.1631 -28.1631 -11.0781 -11.0781 -9.9816 -9.9816 -9.9358 -9.9358 -0.7755 -0.7755 -0.7676 -0.7676 1.8345 1.8345 1.8392 1.8392 2.7574 2.7574 4.7548 4.7548 4.9284 4.9284 4.9662 4.9662 8.7532 8.7532 9.6442 9.6442 9.6529 9.6529 10.4790 10.4792 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1875 ( 3729 PWs) bands (ev): -28.1631 -28.1631 -11.0781 -11.0781 -9.9814 -9.9814 -9.9360 -9.9360 -0.7917 -0.7917 -0.7880 -0.7880 1.8547 1.8547 1.8668 1.8668 2.9767 2.9767 4.2687 4.2687 5.1073 5.1073 5.1192 5.1192 8.5390 8.5390 8.5641 8.5641 9.6574 9.6574 11.2228 11.2229 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.1875 ( 3761 PWs) bands (ev): -28.1760 -28.1760 -11.0203 -11.0203 -9.9326 -9.9326 -9.8369 -9.8369 -2.8502 -2.8502 -1.3655 -1.3655 3.1272 3.1272 4.0336 4.0336 5.2324 5.2324 5.3868 5.3868 5.8048 5.8048 6.6462 6.6462 8.2256 8.2256 8.8990 8.8990 9.5725 9.5725 9.6450 9.6450 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1875 ( 3732 PWs) bands (ev): -28.1687 -28.1687 -11.0544 -11.0544 -9.9731 -9.9731 -9.8798 -9.8798 -2.1553 -2.1553 -0.6953 -0.6953 1.9621 1.9621 2.8417 2.8417 4.3102 4.3102 4.7927 4.7927 6.1965 6.1965 6.2468 6.2468 7.5330 7.5330 7.7256 7.7256 8.5969 8.5969 9.8901 9.8901 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.1875 ( 3733 PWs) bands (ev): -28.1650 -28.1650 -11.0712 -11.0712 -9.9878 -9.9878 -9.9066 -9.9066 -1.5492 -1.5492 -0.4285 -0.4285 1.4787 1.4787 2.3580 2.3580 3.7320 3.7320 4.5193 4.5193 5.0191 5.0191 5.8660 5.8660 7.8645 7.8645 8.6420 8.6420 9.1748 9.1748 9.8832 9.8832 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.9256 ev ! total energy = -103.23176700 Ry Harris-Foulkes estimate = -103.23176700 Ry estimated scf accuracy < 9.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -13.04580055 Ry hartree contribution = 15.50470554 Ry xc contribution = -35.83183060 Ry ewald contribution = -69.85884052 Ry smearing contrib. (-TS) = -0.00000087 Ry convergence has been achieved in 9 iterations Writing output data file SrxAlSix2.save init_run : 0.69s CPU 0.76s WALL ( 1 calls) electrons : 13.11s CPU 13.38s WALL ( 1 calls) Called by init_run: wfcinit : 0.40s CPU 0.42s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 9.61s CPU 9.82s WALL ( 10 calls) sum_band : 2.57s CPU 2.60s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 0.93s CPU 0.95s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 357 calls) cegterg : 8.74s CPU 8.88s WALL ( 170 calls) Called by sum_band: sum_band:bec : 0.84s CPU 0.86s WALL ( 170 calls) addusdens : 0.62s CPU 0.62s WALL ( 10 calls) Called by *egterg: h_psi : 5.44s CPU 5.66s WALL ( 797 calls) s_psi : 0.56s CPU 0.50s WALL ( 797 calls) g_psi : 0.01s CPU 0.01s WALL ( 610 calls) cdiaghg : 2.31s CPU 2.37s WALL ( 763 calls) cegterg:over : 0.20s CPU 0.20s WALL ( 610 calls) cegterg:upda : 0.26s CPU 0.20s WALL ( 610 calls) cegterg:last : 0.07s CPU 0.07s WALL ( 170 calls) cdiaghg:chol : 0.16s CPU 0.14s WALL ( 763 calls) cdiaghg:inve : 0.04s CPU 0.04s WALL ( 763 calls) cdiaghg:para : 0.14s CPU 0.16s WALL ( 1526 calls) Called by h_psi: h_psi:vloc : 4.44s CPU 4.54s WALL ( 797 calls) h_psi:vnl : 1.00s CPU 1.11s WALL ( 797 calls) add_vuspsi : 0.53s CPU 0.57s WALL ( 797 calls) General routines calbec : 0.62s CPU 0.70s WALL ( 967 calls) fft : 0.10s CPU 0.08s WALL ( 304 calls) ffts : 0.01s CPU 0.01s WALL ( 80 calls) fftw : 4.85s CPU 4.98s WALL ( 71140 calls) interpolate : 0.04s CPU 0.04s WALL ( 80 calls) Parallel routines fft_scatter : 2.06s CPU 2.17s WALL ( 71524 calls) PWSCF : 16.78s CPU 18.19s WALL This run was terminated on: 18:30:22 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=