Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 20:27:57 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote 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 51 31 8 2993 1425 210 Max 52 32 9 3001 1444 223 Sum 1843 1135 313 107889 51627 7825 bravais-lattice index = 14 lattice parameter (alat) = 8.3337 a.u. unit-cell volume = 842.2141 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 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)= 8.333692 celldm(2)= 1.000000 celldm(3)= 1.680272 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 1.680272 ) 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 0.595142 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 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 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 As 5.00 74.92160 As( 1.00) Mg 10.00 24.30500 Mg( 1.00) Sr 10.00 87.62000 Sr( 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 0.1983806), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1983806), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1983806), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1983806), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1983806), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1983806), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1983806), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.1983806), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.1983806), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.1983806), 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: 107889 G-vectors FFT dimensions: ( 54, 54, 90) Smooth grid: 51627 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 388, 48) NL pseudopotentials 0.27 Mb ( 194, 90) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 3001) G-vector shells 0.01 Mb ( 1397) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.14 Mb ( 388, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.13 Mb ( 90, 2, 48) Arrays for rho mixing 1.07 Mb ( 8748, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 39.99010, renormalised to 40.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 35.4 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.28E-04, avg # of iterations = 2.4 total cpu time spent up to now is 6.7 secs total energy = -364.83781612 Ry Harris-Foulkes estimate = -364.96315370 Ry estimated scf accuracy < 0.21807360 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-04, avg # of iterations = 3.3 total cpu time spent up to now is 8.7 secs total energy = -364.87810949 Ry Harris-Foulkes estimate = -364.92986221 Ry estimated scf accuracy < 0.09257239 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-04, avg # of iterations = 3.8 total cpu time spent up to now is 10.7 secs total energy = -364.89725647 Ry Harris-Foulkes estimate = -364.91235353 Ry estimated scf accuracy < 0.03624859 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.06E-05, avg # of iterations = 2.6 total cpu time spent up to now is 12.6 secs total energy = -364.90498671 Ry Harris-Foulkes estimate = -364.90526335 Ry estimated scf accuracy < 0.00159876 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-06, avg # of iterations = 6.0 total cpu time spent up to now is 15.0 secs total energy = -364.90518698 Ry Harris-Foulkes estimate = -364.90520255 Ry estimated scf accuracy < 0.00003586 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-08, avg # of iterations = 4.0 total cpu time spent up to now is 17.1 secs total energy = -364.90520061 Ry Harris-Foulkes estimate = -364.90520152 Ry estimated scf accuracy < 0.00000227 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.69E-09, avg # of iterations = 2.3 total cpu time spent up to now is 19.0 secs total energy = -364.90520110 Ry Harris-Foulkes estimate = -364.90520107 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.27E-11, avg # of iterations = 3.9 total cpu time spent up to now is 21.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6437 PWs) bands (ev): -69.3160 -69.3160 -69.3139 -69.3139 -36.2612 -36.2612 -36.2521 -36.2521 -35.9741 -35.9741 -35.9731 -35.9731 -35.9649 -35.9649 -35.9634 -35.9634 -28.8690 -28.8690 -11.6745 -11.6745 -10.5675 -10.5675 -10.4977 -10.4977 -4.4538 -4.4538 -3.5271 -3.5271 2.1436 2.1436 4.9784 4.9784 5.1239 5.1239 5.7139 5.7139 5.9863 5.9863 6.0544 6.0544 7.5223 7.5223 8.2412 8.2412 8.9036 8.9037 9.5938 9.5991 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1984 ( 6436 PWs) bands (ev): -69.3160 -69.3160 -69.3139 -69.3139 -36.2612 -36.2612 -36.2521 -36.2521 -35.9741 -35.9741 -35.9731 -35.9731 -35.9649 -35.9649 -35.9634 -35.9634 -28.8690 -28.8690 -11.6747 -11.6747 -10.5683 -10.5683 -10.4977 -10.4977 -4.2857 -4.2857 -3.7574 -3.7574 2.7249 2.7249 4.4556 4.4556 5.1533 5.1533 5.3030 5.3030 5.5909 5.5909 5.7571 5.7571 8.1757 8.1757 8.5207 8.5207 9.3607 9.3609 9.3624 9.6904 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 6431 PWs) bands (ev): -69.3159 -69.3159 -69.3140 -69.3140 -36.2608 -36.2608 -36.2527 -36.2527 -35.9742 -35.9742 -35.9731 -35.9731 -35.9650 -35.9650 -35.9635 -35.9635 -28.8672 -28.8672 -11.6839 -11.6839 -10.5706 -10.5706 -10.5212 -10.5212 -4.2868 -4.2868 -3.4927 -3.4927 2.3926 2.3926 4.1775 4.1775 4.6715 4.6715 4.9302 4.9302 5.5222 5.5222 5.7138 5.7138 8.3545 8.3545 8.4448 8.4448 9.5341 9.5341 9.8922 9.8923 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1984 ( 6451 PWs) bands (ev): -69.3159 -69.3159 -69.3140 -69.3140 -36.2608 -36.2608 -36.2527 -36.2527 -35.9742 -35.9742 -35.9731 -35.9731 -35.9650 -35.9650 -35.9635 -35.9635 -28.8672 -28.8672 -11.6841 -11.6841 -10.5712 -10.5712 -10.5212 -10.5212 -4.1474 -4.1474 -3.6749 -3.6749 2.7941 2.7941 4.0329 4.0329 4.4649 4.4649 5.1083 5.1083 5.2571 5.2571 5.3718 5.3718 8.2903 8.2903 8.8910 8.8910 9.6863 9.6863 10.0137 10.0137 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 6432 PWs) bands (ev): -69.3156 -69.3156 -69.3143 -69.3143 -36.2595 -36.2595 -36.2542 -36.2542 -35.9747 -35.9747 -35.9723 -35.9723 -35.9656 -35.9656 -35.9632 -35.9632 -28.8637 -28.8637 -11.7044 -11.7044 -10.5996 -10.5996 -10.5414 -10.5414 -3.8913 -3.8913 -3.4416 -3.4416 2.7173 2.7173 2.9795 2.9795 3.7684 3.7684 4.6876 4.6876 4.9534 4.9534 5.2414 5.2414 7.5823 7.5823 9.0878 9.0878 10.0367 10.0367 10.3962 10.3963 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1984 ( 6447 PWs) bands (ev): -69.3156 -69.3156 -69.3143 -69.3143 -36.2596 -36.2596 -36.2542 -36.2542 -35.9747 -35.9747 -35.9724 -35.9724 -35.9657 -35.9657 -35.9632 -35.9632 -28.8637 -28.8637 -11.7045 -11.7045 -10.5996 -10.5996 -10.5416 -10.5416 -3.8212 -3.8212 -3.5224 -3.5224 2.6313 2.6313 2.9914 2.9914 4.0641 4.0641 4.6267 4.6267 4.8539 4.8539 5.2939 5.2939 7.5865 7.5865 8.8290 8.8290 9.8157 9.8157 10.0602 10.0602 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 6492 PWs) bands (ev): -69.3153 -69.3153 -69.3146 -69.3146 -36.2586 -36.2586 -36.2555 -36.2555 -35.9751 -35.9751 -35.9719 -35.9719 -35.9663 -35.9663 -35.9631 -35.9631 -28.8620 -28.8620 -11.7155 -11.7155 -10.6222 -10.6222 -10.5416 -10.5416 -3.5858 -3.5858 -3.4938 -3.4938 2.1780 2.1780 2.9078 2.9078 4.0819 4.0819 4.3862 4.3862 4.5846 4.5846 5.0508 5.0508 7.2514 7.2514 9.3874 9.3874 9.4249 9.4249 10.8887 10.8888 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1984 ( 6460 PWs) bands (ev): -69.3153 -69.3153 -69.3146 -69.3146 -36.2585 -36.2585 -36.2554 -36.2554 -35.9750 -35.9750 -35.9718 -35.9718 -35.9663 -35.9663 -35.9631 -35.9631 -28.8620 -28.8620 -11.7154 -11.7154 -10.6220 -10.6220 -10.5417 -10.5417 -3.6798 -3.6798 -3.3882 -3.3882 2.2261 2.2261 2.5187 2.5187 4.1830 4.1830 4.4270 4.4270 4.9893 4.9893 5.3058 5.3058 7.4421 7.4421 8.4267 8.4267 9.1878 9.1878 9.8989 9.8989 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 6422 PWs) bands (ev): -69.3157 -69.3157 -69.3142 -69.3142 -36.2599 -36.2599 -36.2538 -36.2538 -35.9747 -35.9747 -35.9724 -35.9724 -35.9656 -35.9656 -35.9632 -35.9632 -28.8646 -28.8646 -11.6989 -11.6989 -10.5849 -10.5849 -10.5447 -10.5447 -4.0048 -4.0048 -3.4460 -3.4460 2.7572 2.7572 3.4525 3.4525 3.6587 3.6587 4.5285 4.5285 4.9372 4.9372 5.4562 5.4562 8.6488 8.6488 8.8039 8.8039 9.4132 9.4132 10.1128 10.1128 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1984 ( 6444 PWs) bands (ev): -69.3157 -69.3157 -69.3142 -69.3142 -36.2599 -36.2599 -36.2538 -36.2538 -35.9747 -35.9747 -35.9724 -35.9724 -35.9656 -35.9656 -35.9633 -35.9633 -28.8646 -28.8646 -11.6990 -11.6990 -10.5850 -10.5850 -10.5449 -10.5449 -3.9344 -3.9344 -3.5292 -3.5292 2.7518 2.7518 3.1526 3.1526 4.2152 4.2152 4.5912 4.5912 4.9911 4.9911 5.1766 5.1766 8.4609 8.4609 8.9923 8.9923 9.7765 9.7765 9.8486 9.8486 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 6451 PWs) bands (ev): -69.3153 -69.3153 -69.3146 -69.3146 -36.2585 -36.2585 -36.2554 -36.2554 -35.9753 -35.9753 -35.9712 -35.9712 -35.9668 -35.9668 -35.9628 -35.9628 -28.8620 -28.8620 -11.7145 -11.7145 -10.6119 -10.6119 -10.5536 -10.5536 -3.6419 -3.6419 -3.4365 -3.4365 2.4805 2.4805 2.8999 2.8999 3.7115 3.7115 4.1198 4.1198 4.5842 4.5842 4.9202 4.9202 8.3196 8.3196 9.5334 9.5334 9.5651 9.5651 10.2361 10.2361 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1984 ( 6445 PWs) bands (ev): -69.3153 -69.3153 -69.3146 -69.3146 -36.2585 -36.2585 -36.2554 -36.2554 -35.9753 -35.9753 -35.9712 -35.9712 -35.9668 -35.9668 -35.9628 -35.9628 -28.8620 -28.8620 -11.7145 -11.7145 -10.6118 -10.6118 -10.5537 -10.5537 -3.6431 -3.6431 -3.4352 -3.4352 2.4959 2.4959 2.6844 2.6844 3.8847 3.8847 4.2115 4.2115 4.7571 4.7571 4.8935 4.8935 8.1736 8.1736 8.9533 8.9533 9.7028 9.7028 10.0080 10.0081 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 6456 PWs) bands (ev): -69.3149 -69.3149 -69.3149 -69.3149 -36.2571 -36.2571 -36.2570 -36.2570 -35.9757 -35.9757 -35.9695 -35.9695 -35.9685 -35.9685 -35.9626 -35.9626 -28.8611 -28.8611 -11.7190 -11.7190 -10.6113 -10.6113 -10.5672 -10.5672 -3.4742 -3.4742 -3.4659 -3.4659 2.7289 2.7289 2.7945 2.7945 2.9582 2.9582 4.4299 4.4299 4.4574 4.4574 4.5305 4.5305 8.8384 8.8384 9.8505 9.8505 9.8721 9.8721 10.1321 10.1321 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1984 ( 6462 PWs) bands (ev): -69.3149 -69.3149 -69.3149 -69.3149 -36.2571 -36.2571 -36.2570 -36.2570 -35.9757 -35.9757 -35.9695 -35.9695 -35.9685 -35.9685 -35.9626 -35.9626 -28.8611 -28.8611 -11.7189 -11.7189 -10.6111 -10.6111 -10.5673 -10.5673 -3.4757 -3.4757 -3.4681 -3.4681 2.6654 2.6654 2.7133 2.7133 3.2087 3.2087 4.0605 4.0605 4.6707 4.6707 4.6924 4.6924 8.8522 8.8522 8.8578 8.8578 9.5520 9.5520 10.7497 10.7498 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.1984 ( 6451 PWs) bands (ev): -69.3159 -69.3159 -69.3140 -69.3140 -36.2608 -36.2608 -36.2527 -36.2527 -35.9742 -35.9742 -35.9731 -35.9731 -35.9650 -35.9650 -35.9635 -35.9635 -28.8672 -28.8672 -11.6841 -11.6841 -10.5712 -10.5712 -10.5212 -10.5212 -4.1598 -4.1598 -3.6584 -3.6584 2.7587 2.7587 3.8616 3.8616 4.6903 4.6903 4.9226 4.9226 5.2455 5.2455 5.7009 5.7009 8.7352 8.7352 8.8977 8.8977 9.2758 9.2759 9.6129 9.6132 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1984 ( 6447 PWs) bands (ev): -69.3156 -69.3156 -69.3143 -69.3143 -36.2595 -36.2595 -36.2542 -36.2542 -35.9747 -35.9747 -35.9723 -35.9723 -35.9657 -35.9657 -35.9633 -35.9633 -28.8637 -28.8637 -11.7045 -11.7045 -10.5996 -10.5996 -10.5416 -10.5416 -3.8853 -3.8853 -3.4417 -3.4417 2.6030 2.6030 2.6800 2.6800 4.2714 4.2714 4.5522 4.5522 5.2366 5.2366 5.4790 5.4790 7.9629 7.9629 8.5269 8.5269 8.9294 8.9294 9.6738 9.6738 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.1984 ( 6445 PWs) bands (ev): -69.3153 -69.3153 -69.3146 -69.3146 -36.2585 -36.2585 -36.2554 -36.2554 -35.9753 -35.9753 -35.9712 -35.9712 -35.9668 -35.9668 -35.9628 -35.9628 -28.8620 -28.8620 -11.7145 -11.7145 -10.6117 -10.6117 -10.5537 -10.5537 -3.6810 -3.6810 -3.3908 -3.3908 2.4570 2.4570 2.6094 2.6094 3.8988 3.8988 4.3456 4.3456 4.6423 4.6423 5.0894 5.0894 8.1540 8.1540 8.8364 8.8364 9.7183 9.7183 9.9499 9.9499 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.5268 ev ! total energy = -364.90520112 Ry Harris-Foulkes estimate = -364.90520112 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -246.56435668 Ry hartree contribution = 127.20582259 Ry xc contribution = -76.74500113 Ry ewald contribution = -168.80166590 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file SrxMgAsx2.save init_run : 0.88s CPU 0.95s WALL ( 1 calls) electrons : 18.21s CPU 18.59s WALL ( 1 calls) Called by init_run: wfcinit : 0.54s CPU 0.55s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 15.00s CPU 15.31s WALL ( 9 calls) sum_band : 2.65s CPU 2.69s WALL ( 9 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.05s CPU 0.05s WALL ( 9 calls) newd : 0.48s CPU 0.51s WALL ( 9 calls) mix_rho : 0.04s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.05s WALL ( 323 calls) cegterg : 14.47s CPU 14.71s WALL ( 153 calls) Called by sum_band: sum_band:bec : 0.22s CPU 0.22s WALL ( 153 calls) addusdens : 0.48s CPU 0.50s WALL ( 9 calls) Called by *egterg: h_psi : 9.35s CPU 9.53s WALL ( 753 calls) s_psi : 0.37s CPU 0.32s WALL ( 753 calls) g_psi : 0.03s CPU 0.03s WALL ( 583 calls) cdiaghg : 3.56s CPU 3.62s WALL ( 719 calls) cegterg:over : 0.48s CPU 0.48s WALL ( 583 calls) cegterg:upda : 0.52s CPU 0.52s WALL ( 583 calls) cegterg:last : 0.14s CPU 0.15s WALL ( 153 calls) cdiaghg:chol : 0.18s CPU 0.22s WALL ( 719 calls) cdiaghg:inve : 0.13s CPU 0.13s WALL ( 719 calls) cdiaghg:para : 0.21s CPU 0.20s WALL ( 1438 calls) Called by h_psi: h_psi:vloc : 8.50s CPU 8.65s WALL ( 753 calls) h_psi:vnl : 0.83s CPU 0.84s WALL ( 753 calls) add_vuspsi : 0.35s CPU 0.37s WALL ( 753 calls) General routines calbec : 0.56s CPU 0.60s WALL ( 906 calls) fft : 0.12s CPU 0.12s WALL ( 273 calls) ffts : 0.01s CPU 0.02s WALL ( 72 calls) fftw : 9.47s CPU 9.53s WALL ( 93604 calls) interpolate : 0.06s CPU 0.05s WALL ( 72 calls) Parallel routines fft_scatter : 3.18s CPU 3.25s WALL ( 93949 calls) PWSCF : 21.62s CPU 22.87s WALL This run was terminated on: 20:28:20 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=