Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:11:33 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 38 25 7 1963 1028 159 Max 40 26 8 1971 1039 168 Sum 1381 913 253 70709 37179 5805 bravais-lattice index = 14 lattice parameter (alat) = 8.5038 a.u. unit-cell volume = 913.1548 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 276.0000 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)= 8.503767 celldm(2)= 1.000000 celldm(3)= 1.714667 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 1.714667 ) 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 0.583204 ) PseudoPot. # 1 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 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 Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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 Sb 5.00 121.76000 Sb( 1.00) Sr 10.00 87.62000 Sr( 1.00) Zn 12.00 65.40900 Zn( 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 0.1944012), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1944012), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1944012), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1944012), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1944012), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1944012), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1944012), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.1944012), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.1944012), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.1944012), 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: 70709 G-vectors FFT dimensions: ( 45, 45, 80) Smooth grid: 37179 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 276, 52) NL pseudopotentials 0.36 Mb ( 138, 170) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.01 Mb ( 1964) G-vector shells 0.01 Mb ( 923) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.88 Mb ( 276, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.27 Mb ( 170, 2, 52) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 43.98439, renormalised to 44.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 48.5 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 4.7 total cpu time spent up to now is 9.0 secs total energy = -406.83776704 Ry Harris-Foulkes estimate = -406.85418181 Ry estimated scf accuracy < 0.04957308 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-04, avg # of iterations = 2.5 total cpu time spent up to now is 11.2 secs total energy = -406.84241176 Ry Harris-Foulkes estimate = -406.85431400 Ry estimated scf accuracy < 0.02072815 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-05, avg # of iterations = 2.4 total cpu time spent up to now is 13.3 secs total energy = -406.84832326 Ry Harris-Foulkes estimate = -406.85033907 Ry estimated scf accuracy < 0.00467986 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-05, avg # of iterations = 3.5 total cpu time spent up to now is 15.6 secs total energy = -406.84924248 Ry Harris-Foulkes estimate = -406.84946454 Ry estimated scf accuracy < 0.00049056 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-06, avg # of iterations = 5.4 total cpu time spent up to now is 18.5 secs total energy = -406.84933571 Ry Harris-Foulkes estimate = -406.84951598 Ry estimated scf accuracy < 0.00049273 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-06, avg # of iterations = 2.1 total cpu time spent up to now is 20.3 secs total energy = -406.84941747 Ry Harris-Foulkes estimate = -406.84941752 Ry estimated scf accuracy < 0.00000151 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-09, avg # of iterations = 4.6 total cpu time spent up to now is 23.3 secs total energy = -406.84942086 Ry Harris-Foulkes estimate = -406.84942112 Ry estimated scf accuracy < 0.00000096 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-09, avg # of iterations = 2.0 total cpu time spent up to now is 25.1 secs total energy = -406.84942088 Ry Harris-Foulkes estimate = -406.84942092 Ry estimated scf accuracy < 0.00000014 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-10, avg # of iterations = 3.6 total cpu time spent up to now is 27.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4621 PWs) bands (ev): -28.4426 -28.4426 -11.2572 -11.2572 -10.1538 -10.1538 -10.0759 -10.0759 -3.3597 -3.3597 -2.2498 -2.2498 -0.2517 -0.2517 -0.2432 -0.2432 -0.1698 -0.1698 -0.1283 -0.1283 0.0859 0.0859 0.1136 0.1136 0.1550 0.1550 0.2238 0.2238 0.2633 0.2633 0.3101 0.3101 2.4494 2.4494 5.9334 5.9334 6.2689 6.2689 6.9428 6.9428 7.1148 7.1148 7.6202 7.6202 7.6834 7.6834 8.4179 8.4179 9.0769 9.0769 9.7090 9.7093 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 0.9944 0.9944 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 0.1944 ( 4639 PWs) bands (ev): -28.4426 -28.4426 -11.2574 -11.2574 -10.1544 -10.1544 -10.0759 -10.0759 -3.1975 -3.1975 -2.4849 -2.4849 -0.2537 -0.2537 -0.2413 -0.2413 -0.1691 -0.1691 -0.1557 -0.1557 0.0616 0.0616 0.0882 0.0882 0.1565 0.1565 0.2275 0.2275 0.2615 0.2615 0.2685 0.2685 3.1842 3.1842 5.6427 5.6427 6.1605 6.1605 6.5091 6.5091 6.7975 6.7975 7.1695 7.1695 7.1708 7.1708 8.8651 8.8651 9.7546 9.7546 9.7714 9.7714 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 0.7604 0.7604 0.7427 0.7427 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 4620 PWs) bands (ev): -28.4412 -28.4412 -11.2646 -11.2646 -10.1561 -10.1561 -10.0956 -10.0956 -3.1527 -3.1527 -2.1714 -2.1714 -0.2387 -0.2387 -0.2284 -0.2284 -0.1797 -0.1797 -0.1152 -0.1152 0.0946 0.0946 0.1121 0.1121 0.1682 0.1682 0.2284 0.2284 0.2473 0.2473 0.3347 0.3347 2.7201 2.7201 4.4406 4.4406 5.5932 5.5932 5.8495 5.8495 6.7091 6.7091 7.0602 7.0602 8.3507 8.3507 8.8854 8.8854 9.6449 9.6449 9.9907 9.9907 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1944 ( 4655 PWs) bands (ev): -28.4412 -28.4412 -11.2647 -11.2647 -10.1565 -10.1565 -10.0956 -10.0956 -3.0158 -3.0158 -2.3582 -2.3582 -0.2400 -0.2400 -0.2283 -0.2283 -0.1862 -0.1862 -0.1296 -0.1296 0.0724 0.0724 0.1050 0.1050 0.1654 0.1654 0.2353 0.2353 0.2440 0.2440 0.2869 0.2869 3.2760 3.2760 4.5483 4.5483 5.3047 5.3047 5.9769 5.9769 6.1731 6.1731 6.5794 6.5794 8.2070 8.2070 9.3154 9.3154 9.9351 9.9351 10.3771 10.3771 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 4664 PWs) bands (ev): -28.4385 -28.4385 -11.2804 -11.2804 -10.1721 -10.1721 -10.1208 -10.1208 -2.6383 -2.6383 -2.0297 -2.0297 -0.2096 -0.2096 -0.1898 -0.1898 -0.1737 -0.1737 -0.0812 -0.0812 0.1161 0.1161 0.1411 0.1411 0.1710 0.1710 0.1991 0.1991 0.2581 0.2581 0.4264 0.4264 2.7077 2.7077 3.1397 3.1397 4.2562 4.2562 5.3617 5.3617 5.8998 5.8998 6.2787 6.2787 7.9118 7.9118 9.5067 9.5067 9.7342 9.7342 10.4977 10.4977 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1944 ( 4638 PWs) bands (ev): -28.4385 -28.4385 -11.2804 -11.2804 -10.1722 -10.1722 -10.1209 -10.1209 -2.5659 -2.5659 -2.1117 -2.1117 -0.2155 -0.2155 -0.1928 -0.1928 -0.1713 -0.1713 -0.0895 -0.0895 0.1038 0.1038 0.1425 0.1425 0.1684 0.1684 0.2074 0.2074 0.2618 0.2618 0.3882 0.3882 2.7205 2.7205 3.1604 3.1604 4.5617 4.5617 5.2984 5.2984 5.8075 5.8075 6.3162 6.3162 8.1093 8.1093 8.9528 8.9528 9.5063 9.5063 10.1146 10.1146 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 4646 PWs) bands (ev): -28.4371 -28.4371 -11.2887 -11.2887 -10.1874 -10.1874 -10.1250 -10.1250 -2.2458 -2.2458 -2.0323 -2.0323 -0.2008 -0.2008 -0.1860 -0.1860 -0.1269 -0.1269 -0.0407 -0.0407 0.1352 0.1352 0.1379 0.1379 0.1786 0.1786 0.2287 0.2287 0.3651 0.3651 0.3807 0.3807 1.9615 1.9615 2.7855 2.7855 4.6079 4.6079 5.1697 5.1697 5.2184 5.2184 5.9843 5.9843 7.6131 7.6131 9.5030 9.5030 9.6942 9.6942 11.1580 11.1580 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1944 ( 4656 PWs) bands (ev): -28.4371 -28.4371 -11.2887 -11.2887 -10.1873 -10.1873 -10.1251 -10.1251 -2.3108 -2.3108 -1.9492 -1.9492 -0.1989 -0.1989 -0.1906 -0.1906 -0.1324 -0.1324 -0.0374 -0.0374 0.1279 0.1279 0.1406 0.1406 0.1742 0.1742 0.2303 0.2303 0.3599 0.3599 0.3968 0.3968 2.0295 2.0295 2.4368 2.4368 4.7215 4.7215 5.0494 5.0494 5.8823 5.8823 6.2977 6.2977 7.9370 7.9370 8.6460 8.6460 9.0060 9.0060 9.7560 9.7560 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 4667 PWs) bands (ev): -28.4392 -28.4392 -11.2761 -11.2761 -10.1631 -10.1631 -10.1201 -10.1201 -2.7890 -2.7890 -2.0570 -2.0570 -0.2159 -0.2159 -0.2007 -0.2007 -0.1845 -0.1845 -0.0906 -0.0906 0.1096 0.1096 0.1317 0.1317 0.1668 0.1668 0.2087 0.2087 0.2521 0.2521 0.4024 0.4024 3.0743 3.0743 3.2986 3.2986 4.4013 4.4013 5.0902 5.0902 5.8649 5.8649 6.5895 6.5895 8.9857 8.9857 9.4502 9.4502 9.8804 9.8804 10.0828 10.0828 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1944 ( 4660 PWs) bands (ev): -28.4392 -28.4392 -11.2762 -11.2762 -10.1633 -10.1633 -10.1201 -10.1201 -2.7110 -2.7110 -2.1475 -2.1475 -0.2149 -0.2149 -0.2043 -0.2043 -0.1863 -0.1863 -0.0989 -0.0989 0.0987 0.0987 0.1311 0.1311 0.1660 0.1660 0.2133 0.2133 0.2516 0.2516 0.3560 0.3560 3.0893 3.0893 3.3410 3.3410 4.7859 4.7859 5.1353 5.1353 5.8926 5.8926 6.2540 6.2540 8.6058 8.6058 9.2260 9.2260 9.8294 9.8294 10.4920 10.4921 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 4670 PWs) bands (ev): -28.4371 -28.4371 -11.2881 -11.2881 -10.1774 -10.1774 -10.1360 -10.1360 -2.2962 -2.2962 -1.9877 -1.9877 -0.1995 -0.1995 -0.1834 -0.1834 -0.1515 -0.1515 -0.0316 -0.0316 0.1346 0.1346 0.1495 0.1495 0.1729 0.1729 0.2118 0.2118 0.2980 0.2980 0.4718 0.4718 2.2656 2.2656 2.8016 2.8016 4.1665 4.1665 4.6332 4.6332 5.3657 5.3657 5.8013 5.8013 9.0202 9.0202 9.7203 9.7203 9.9144 9.9144 10.5209 10.5209 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1944 ( 4658 PWs) bands (ev): -28.4371 -28.4371 -11.2881 -11.2881 -10.1774 -10.1774 -10.1361 -10.1361 -2.2878 -2.2878 -1.9916 -1.9916 -0.2004 -0.2004 -0.1856 -0.1856 -0.1514 -0.1514 -0.0367 -0.0367 0.1309 0.1309 0.1501 0.1501 0.1704 0.1704 0.2134 0.2134 0.3024 0.3024 0.4574 0.4574 2.2935 2.2935 2.6168 2.6168 4.3443 4.3443 4.8046 4.8046 5.4873 5.4873 5.8501 5.8501 8.8196 8.8196 9.0056 9.0056 9.9581 9.9581 10.1297 10.1297 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 4665 PWs) bands (ev): -28.4365 -28.4365 -11.2917 -11.2917 -10.1685 -10.1685 -10.1557 -10.1557 -2.0483 -2.0483 -2.0279 -2.0279 -0.1963 -0.1963 -0.1726 -0.1726 -0.1554 -0.1554 0.0057 0.0057 0.1405 0.1405 0.1669 0.1669 0.1750 0.1750 0.2025 0.2025 0.3785 0.3785 0.4861 0.4861 2.3188 2.3188 2.4521 2.4521 3.4257 3.4257 5.0800 5.0800 5.1586 5.1586 5.2979 5.2979 9.6829 9.6829 9.8813 9.8813 9.9463 9.9463 10.7540 10.7541 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1944 ( 4683 PWs) bands (ev): -28.4365 -28.4365 -11.2917 -11.2917 -10.1684 -10.1684 -10.1557 -10.1557 -2.0479 -2.0479 -2.0287 -2.0287 -0.1963 -0.1963 -0.1716 -0.1716 -0.1563 -0.1563 0.0012 0.0012 0.1394 0.1394 0.1660 0.1660 0.1732 0.1732 0.2019 0.2019 0.3725 0.3725 0.4830 0.4830 2.2750 2.2750 2.3919 2.3919 3.6743 3.6743 4.7368 4.7368 5.4291 5.4291 5.4915 5.4915 9.0303 9.0303 9.0308 9.0308 10.5461 10.5461 11.2822 11.2822 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.1944 ( 4655 PWs) bands (ev): -28.4412 -28.4412 -11.2647 -11.2647 -10.1565 -10.1565 -10.0956 -10.0956 -3.0242 -3.0242 -2.3450 -2.3450 -0.2382 -0.2382 -0.2292 -0.2292 -0.1861 -0.1861 -0.1286 -0.1286 0.0748 0.0748 0.1033 0.1033 0.1646 0.1646 0.2296 0.2296 0.2463 0.2463 0.2875 0.2875 3.2370 3.2370 4.4935 4.4935 5.3578 5.3578 5.8468 5.8468 6.2206 6.2206 6.9301 6.9301 8.4360 8.4360 9.2450 9.2450 9.4313 9.4313 10.2372 10.2372 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1944 ( 4638 PWs) bands (ev): -28.4385 -28.4385 -11.2804 -11.2804 -10.1722 -10.1722 -10.1209 -10.1209 -2.6143 -2.6143 -2.0428 -2.0428 -0.2096 -0.2096 -0.1910 -0.1910 -0.1752 -0.1752 -0.0844 -0.0844 0.1125 0.1125 0.1414 0.1414 0.1668 0.1668 0.2023 0.2023 0.2592 0.2592 0.3908 0.3908 2.6392 2.6392 2.9547 2.9547 4.7583 4.7583 5.2490 5.2490 6.2300 6.2300 6.6118 6.6118 8.1455 8.1455 8.3541 8.3541 8.9931 8.9931 10.1686 10.1686 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.1944 ( 4658 PWs) bands (ev): -28.4371 -28.4371 -11.2881 -11.2881 -10.1774 -10.1774 -10.1361 -10.1361 -2.3198 -2.3198 -1.9516 -1.9516 -0.1982 -0.1982 -0.1852 -0.1852 -0.1527 -0.1527 -0.0348 -0.0348 0.1341 0.1341 0.1484 0.1484 0.1713 0.1713 0.2122 0.2122 0.3012 0.3012 0.4677 0.4677 2.1983 2.1983 2.6231 2.6231 4.3320 4.3320 4.9466 4.9466 5.3609 5.3609 6.0980 6.0980 8.5048 8.5048 8.9314 8.9314 9.9371 9.9371 10.2626 10.2626 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.1852 ev ! total energy = -406.84942091 Ry Harris-Foulkes estimate = -406.84942092 Ry estimated scf accuracy < 6.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -210.42126155 Ry hartree contribution = 142.61246516 Ry xc contribution = -137.35736885 Ry ewald contribution = -201.68321340 Ry smearing contrib. (-TS) = -0.00004227 Ry convergence has been achieved in 9 iterations Writing output data file SrxZnSbx2.save init_run : 0.93s CPU 1.04s WALL ( 1 calls) electrons : 22.47s CPU 22.93s WALL ( 1 calls) Called by init_run: wfcinit : 0.61s CPU 0.65s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 17.78s CPU 18.16s WALL ( 10 calls) sum_band : 3.64s CPU 3.66s 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 : 1.04s CPU 1.09s WALL ( 10 calls) mix_rho : 0.02s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.06s WALL ( 357 calls) cegterg : 16.70s CPU 16.98s WALL ( 170 calls) Called by sum_band: sum_band:bec : 0.89s CPU 0.90s WALL ( 170 calls) addusdens : 0.81s CPU 0.81s WALL ( 10 calls) Called by *egterg: h_psi : 10.11s CPU 10.42s WALL ( 802 calls) s_psi : 0.87s CPU 0.87s WALL ( 802 calls) g_psi : 0.02s CPU 0.03s WALL ( 615 calls) cdiaghg : 4.46s CPU 4.57s WALL ( 768 calls) cegterg:over : 0.60s CPU 0.56s WALL ( 615 calls) cegterg:upda : 0.47s CPU 0.49s WALL ( 615 calls) cegterg:last : 0.17s CPU 0.16s WALL ( 171 calls) cdiaghg:chol : 0.22s CPU 0.28s WALL ( 768 calls) cdiaghg:inve : 0.16s CPU 0.17s WALL ( 768 calls) cdiaghg:para : 0.32s CPU 0.27s WALL ( 1536 calls) Called by h_psi: h_psi:vloc : 8.25s CPU 8.45s WALL ( 802 calls) h_psi:vnl : 1.83s CPU 1.93s WALL ( 802 calls) add_vuspsi : 0.89s CPU 1.00s WALL ( 802 calls) General routines calbec : 1.24s CPU 1.21s WALL ( 972 calls) fft : 0.10s CPU 0.10s WALL ( 304 calls) ffts : 0.00s CPU 0.01s WALL ( 80 calls) fftw : 9.08s CPU 9.24s WALL ( 118036 calls) interpolate : 0.04s CPU 0.04s WALL ( 80 calls) Parallel routines fft_scatter : 3.28s CPU 3.55s WALL ( 118420 calls) PWSCF : 26.88s CPU 29.32s WALL This run was terminated on: 21:12: 2 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=