Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:27: 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 32 19 5 1552 730 114 Max 33 20 7 1559 748 122 Sum 1159 703 211 56011 26499 4237 bravais-lattice index = 14 lattice parameter (alat) = 7.9841 a.u. unit-cell volume = 776.9986 (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 = 40.0000 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)= 7.984092 celldm(2)= 1.000000 celldm(3)= 1.762840 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 1.762840 ) 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 0.567266 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 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 Ge 4.00 72.64000 Ge( 1.00) Al 3.00 26.98150 Al( 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 0.1890888), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1890888), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1890888), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1890888), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1890888), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1890888), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1890888), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.1890888), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.1890888), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.1890888), 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: 56011 G-vectors FFT dimensions: ( 45, 45, 75) Smooth grid: 26499 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 190, 32) NL pseudopotentials 0.19 Mb ( 95, 130) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.01 Mb ( 1554) G-vector shells 0.01 Mb ( 683) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.37 Mb ( 190, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.13 Mb ( 130, 2, 32) Arrays for rho mixing 0.74 Mb ( 6075, 8) Initial potential from superposition of free atoms starting charge 23.98647, renormalised to 24.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 41.1 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.76E-04, avg # of iterations = 2.7 total cpu time spent up to now is 5.4 secs total energy = -103.97934476 Ry Harris-Foulkes estimate = -104.02885627 Ry estimated scf accuracy < 0.11604337 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-04, avg # of iterations = 2.6 total cpu time spent up to now is 6.5 secs total energy = -103.98878965 Ry Harris-Foulkes estimate = -104.01594309 Ry estimated scf accuracy < 0.04632793 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-04, avg # of iterations = 4.4 total cpu time spent up to now is 7.7 secs total energy = -103.99683403 Ry Harris-Foulkes estimate = -104.01446019 Ry estimated scf accuracy < 0.04681497 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-04, avg # of iterations = 2.1 total cpu time spent up to now is 8.7 secs total energy = -104.00553138 Ry Harris-Foulkes estimate = -104.00571235 Ry estimated scf accuracy < 0.00100650 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-06, avg # of iterations = 4.7 total cpu time spent up to now is 10.1 secs total energy = -104.00573535 Ry Harris-Foulkes estimate = -104.00576257 Ry estimated scf accuracy < 0.00007561 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-07, avg # of iterations = 3.1 total cpu time spent up to now is 11.3 secs total energy = -104.00573950 Ry Harris-Foulkes estimate = -104.00574341 Ry estimated scf accuracy < 0.00000919 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-08, avg # of iterations = 3.6 total cpu time spent up to now is 12.6 secs total energy = -104.00574211 Ry Harris-Foulkes estimate = -104.00574244 Ry estimated scf accuracy < 0.00000072 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-09, avg # of iterations = 2.4 total cpu time spent up to now is 13.6 secs total energy = -104.00574231 Ry Harris-Foulkes estimate = -104.00574232 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-10, avg # of iterations = 3.4 total cpu time spent up to now is 14.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3305 PWs) bands (ev): -28.3616 -28.3616 -11.1922 -11.1922 -10.1111 -10.1111 -9.9879 -9.9879 -3.7487 -3.7487 -1.9511 -1.9511 1.8997 1.8997 5.6614 5.6614 5.7592 5.7592 6.9483 6.9483 7.1399 7.1399 7.2823 7.2823 7.3707 7.3707 8.1294 8.1294 8.9338 8.9338 9.3629 9.3805 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 0.1029 0.1029 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 0.1891 ( 3268 PWs) bands (ev): -28.3616 -28.3616 -11.1927 -11.1927 -10.1124 -10.1124 -9.9879 -9.9879 -3.5641 -3.5641 -2.3397 -2.3397 2.7251 2.7251 5.2305 5.2305 5.8597 5.8597 5.9611 5.9611 6.6534 6.6534 6.7712 6.7712 7.1709 7.1709 8.7098 8.7098 9.1592 9.1592 9.1749 9.1749 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 ( 3308 PWs) bands (ev): -28.3584 -28.3584 -11.2057 -11.2057 -10.1175 -10.1175 -10.0241 -10.0241 -3.4749 -3.4749 -1.8048 -1.8048 2.2042 2.2042 3.8892 3.8892 5.2955 5.2955 5.3982 5.3982 6.5724 6.5724 6.7115 6.7115 7.9682 7.9682 8.6455 8.6455 9.3283 9.3283 9.5713 9.5713 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 0.1891 ( 3307 PWs) bands (ev): -28.3584 -28.3584 -11.2060 -11.2060 -10.1185 -10.1185 -10.0241 -10.0241 -3.3204 -3.3204 -2.1201 -2.1201 2.8520 2.8520 3.9869 3.9869 4.9670 4.9670 5.4945 5.4945 5.6800 5.6800 6.3486 6.3486 7.9439 7.9439 8.8553 8.8553 9.8793 9.8794 10.1235 10.1237 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 ( 3322 PWs) bands (ev): -28.3518 -28.3518 -11.2365 -11.2365 -10.1537 -10.1537 -10.0646 -10.0646 -2.7319 -2.7319 -1.4914 -1.4914 1.9543 1.9543 2.6648 2.6648 3.7571 3.7571 4.9061 4.9061 5.6944 5.6944 5.9049 5.9049 7.2046 7.2046 8.9768 8.9768 9.6522 9.6522 9.7187 9.7187 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 0.1891 ( 3321 PWs) bands (ev): -28.3518 -28.3518 -11.2366 -11.2366 -10.1539 -10.1539 -10.0647 -10.0647 -2.6524 -2.6524 -1.6362 -1.6362 2.0065 2.0065 2.6909 2.6909 3.9983 3.9983 4.8192 4.8192 5.5265 5.5265 6.0482 6.0482 7.3619 7.3619 8.4431 8.4431 8.9673 8.9673 9.9376 9.9376 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 ( 3318 PWs) bands (ev): -28.3486 -28.3486 -11.2539 -11.2539 -10.1828 -10.1828 -10.0697 -10.0697 -2.0261 -2.0261 -1.4998 -1.4998 1.1478 1.1478 2.1651 2.1651 4.3109 4.3109 4.7080 4.7080 4.8013 4.8013 5.6414 5.6414 6.8734 6.8734 8.8948 8.8948 9.3677 9.3677 10.4514 10.4514 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 0.9657 0.9657 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1891 ( 3320 PWs) bands (ev): -28.3486 -28.3486 -11.2538 -11.2538 -10.1827 -10.1827 -10.0698 -10.0698 -2.1222 -2.1222 -1.3484 -1.3484 1.2568 1.2568 1.7492 1.7492 4.3242 4.3242 4.5545 4.5545 5.6508 5.6508 5.9522 5.9522 7.1205 7.1205 8.1148 8.1148 8.4184 8.4185 9.4251 9.4251 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 ( 3326 PWs) bands (ev): -28.3535 -28.3535 -11.2278 -11.2278 -10.1350 -10.1350 -10.0661 -10.0661 -2.9632 -2.9632 -1.5611 -1.5611 2.5852 2.5852 2.6462 2.6462 3.8865 3.8865 4.5506 4.5506 5.5513 5.5513 6.2897 6.2897 8.6265 8.6265 9.0128 9.0128 9.6382 9.6382 9.8286 9.8287 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 0.1891 ( 3322 PWs) bands (ev): -28.3535 -28.3535 -11.2280 -11.2280 -10.1354 -10.1354 -10.0662 -10.0662 -2.8736 -2.8736 -1.7265 -1.7265 2.4887 2.4887 2.8399 2.8399 4.2438 4.2438 4.5388 4.5388 5.6133 5.6133 5.8924 5.8924 8.1689 8.1689 9.0034 9.0034 9.4407 9.4407 9.9420 9.9420 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 ( 3335 PWs) bands (ev): -28.3486 -28.3486 -11.2517 -11.2517 -10.1666 -10.1666 -10.0897 -10.0897 -2.1348 -2.1348 -1.3849 -1.3849 1.4779 1.4779 2.1988 2.1988 3.5854 3.5854 4.1829 4.1829 5.0272 5.0272 5.3787 5.3787 8.5785 8.5785 9.1367 9.1367 9.7475 9.7475 10.0904 10.0904 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 0.1891 ( 3324 PWs) bands (ev): -28.3486 -28.3486 -11.2517 -11.2517 -10.1665 -10.1665 -10.0898 -10.0898 -2.1318 -2.1318 -1.3949 -1.3949 1.5399 1.5399 2.0204 2.0204 3.7360 3.7360 4.2906 4.2906 5.0960 5.0960 5.4972 5.4972 8.3595 8.3595 8.4103 8.4103 9.4167 9.4167 9.7981 9.7981 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 ( 3312 PWs) bands (ev): -28.3469 -28.3469 -11.2579 -11.2579 -10.1592 -10.1592 -10.1179 -10.1179 -1.5488 -1.5488 -1.5402 -1.5402 1.6335 1.6335 1.6661 1.6661 2.7384 2.7384 4.7247 4.7247 4.8096 4.8096 4.8394 4.8394 8.8481 8.8481 9.6820 9.6820 9.6845 9.6845 10.5713 10.5716 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 0.1891 ( 3327 PWs) bands (ev): -28.3469 -28.3469 -11.2579 -11.2579 -10.1590 -10.1590 -10.1180 -10.1180 -1.5594 -1.5594 -1.5541 -1.5541 1.6456 1.6456 1.6623 1.6623 2.9715 2.9715 4.2184 4.2184 5.0363 5.0363 5.0377 5.0377 8.5219 8.5219 8.5430 8.5430 9.7601 9.7601 11.2138 11.2138 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 0.1925-0.1891 ( 3307 PWs) bands (ev): -28.3584 -28.3584 -11.2060 -11.2060 -10.1185 -10.1185 -10.0241 -10.0241 -3.3275 -3.3275 -2.1045 -2.1045 2.8056 2.8056 3.9079 3.9079 5.0404 5.0404 5.3754 5.3754 5.7792 5.7792 6.6287 6.6287 8.2060 8.2060 8.9679 8.9679 9.4017 9.4017 9.8048 9.8048 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 0.3849-0.1891 ( 3321 PWs) bands (ev): -28.3518 -28.3518 -11.2366 -11.2366 -10.1538 -10.1538 -10.0648 -10.0648 -2.6992 -2.6992 -1.5282 -1.5282 1.8759 1.8759 2.4359 2.4359 4.2675 4.2675 4.7691 4.7691 6.1101 6.1101 6.2376 6.2376 7.5543 7.5543 7.7511 7.7511 8.5087 8.5087 9.7609 9.7609 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 0.4811-0.1891 ( 3324 PWs) bands (ev): -28.3486 -28.3486 -11.2517 -11.2517 -10.1665 -10.1665 -10.0898 -10.0898 -2.1712 -2.1712 -1.3159 -1.3159 1.4171 1.4171 2.0235 2.0235 3.7202 3.7202 4.4563 4.4563 4.9498 4.9498 5.7938 5.7938 7.8614 7.8614 8.6789 8.6789 9.1437 9.1437 9.9789 9.9789 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 6.9189 ev ! total energy = -104.00574232 Ry Harris-Foulkes estimate = -104.00574232 Ry estimated scf accuracy < 1.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -13.85990525 Ry hartree contribution = 15.84276647 Ry xc contribution = -36.87314330 Ry ewald contribution = -69.11544580 Ry smearing contrib. (-TS) = -0.00001444 Ry convergence has been achieved in 9 iterations Writing output data file SrxAlGex2.save init_run : 0.76s CPU 0.85s WALL ( 1 calls) electrons : 11.18s CPU 11.48s WALL ( 1 calls) Called by init_run: wfcinit : 0.34s CPU 0.38s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 8.40s CPU 8.61s WALL ( 10 calls) sum_band : 2.08s CPU 2.12s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 0.64s CPU 0.67s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.03s WALL ( 357 calls) cegterg : 7.85s CPU 8.00s WALL ( 170 calls) Called by sum_band: sum_band:bec : 0.57s CPU 0.57s WALL ( 170 calls) addusdens : 0.47s CPU 0.47s WALL ( 10 calls) Called by *egterg: h_psi : 5.11s CPU 5.18s WALL ( 755 calls) s_psi : 0.32s CPU 0.31s WALL ( 755 calls) g_psi : 0.01s CPU 0.01s WALL ( 568 calls) cdiaghg : 2.10s CPU 2.17s WALL ( 721 calls) cegterg:over : 0.19s CPU 0.18s WALL ( 568 calls) cegterg:upda : 0.15s CPU 0.17s WALL ( 568 calls) cegterg:last : 0.07s CPU 0.07s WALL ( 170 calls) cdiaghg:chol : 0.08s CPU 0.13s WALL ( 721 calls) cdiaghg:inve : 0.04s CPU 0.04s WALL ( 721 calls) cdiaghg:para : 0.14s CPU 0.15s WALL ( 1442 calls) Called by h_psi: h_psi:vloc : 4.37s CPU 4.42s WALL ( 755 calls) h_psi:vnl : 0.72s CPU 0.75s WALL ( 755 calls) add_vuspsi : 0.35s CPU 0.38s WALL ( 755 calls) General routines calbec : 0.46s CPU 0.48s WALL ( 925 calls) fft : 0.12s CPU 0.11s WALL ( 304 calls) ffts : 0.01s CPU 0.01s WALL ( 80 calls) fftw : 4.80s CPU 4.89s WALL ( 70840 calls) interpolate : 0.04s CPU 0.04s WALL ( 80 calls) Parallel routines fft_scatter : 2.00s CPU 2.13s WALL ( 71224 calls) PWSCF : 14.45s CPU 15.93s WALL This run was terminated on: 18:27:19 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=