Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:43: 9 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 96 23 7 7674 937 149 Max 97 24 8 7685 974 156 Sum 3481 859 253 276407 34505 5421 bravais-lattice index = 14 lattice parameter (alat) = 8.8987 a.u. unit-cell volume = 1013.6834 (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 = 40.0000 Ry charge density cutoff = 639.0000 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)= 8.898720 celldm(2)= 1.000000 celldm(3)= 1.661075 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 1.661075 ) 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 0.602020 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 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 1239 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 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. # 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 Cd 12.00 112.41100 Cd( 1.00) Sb 5.00 121.76000 Sb( 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 0.2006733), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2006733), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2006733), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2006733), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2006733), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2006733), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2006733), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.2006733), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.2006733), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.2006733), 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: 276407 G-vectors FFT dimensions: ( 72, 72, 120) Smooth grid: 34505 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 266, 52) NL pseudopotentials 0.35 Mb ( 133, 170) Each V/rho on FFT grid 0.32 Mb ( 20736) Each G-vector array 0.06 Mb ( 7677) G-vector shells 0.03 Mb ( 3292) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.84 Mb ( 266, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.27 Mb ( 170, 2, 52) Arrays for rho mixing 2.53 Mb ( 20736, 8) Initial potential from superposition of free atoms starting charge 43.98350, renormalised to 44.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 48.6 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.96E-04, avg # of iterations = 5.7 total cpu time spent up to now is 12.2 secs total energy = -310.92026163 Ry Harris-Foulkes estimate = -310.94937911 Ry estimated scf accuracy < 0.06558372 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-04, avg # of iterations = 3.2 total cpu time spent up to now is 15.5 secs total energy = -310.93057596 Ry Harris-Foulkes estimate = -310.94053353 Ry estimated scf accuracy < 0.01641854 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-05, avg # of iterations = 3.5 total cpu time spent up to now is 18.9 secs total energy = -310.93481769 Ry Harris-Foulkes estimate = -310.93682787 Ry estimated scf accuracy < 0.00393972 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.95E-06, avg # of iterations = 4.9 total cpu time spent up to now is 22.4 secs total energy = -310.93556823 Ry Harris-Foulkes estimate = -310.93652531 Ry estimated scf accuracy < 0.00242004 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.50E-06, avg # of iterations = 3.0 total cpu time spent up to now is 25.2 secs total energy = -310.93606699 Ry Harris-Foulkes estimate = -310.93608611 Ry estimated scf accuracy < 0.00007381 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-07, avg # of iterations = 4.1 total cpu time spent up to now is 28.5 secs total energy = -310.93609286 Ry Harris-Foulkes estimate = -310.93609418 Ry estimated scf accuracy < 0.00000483 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-08, avg # of iterations = 3.9 total cpu time spent up to now is 31.6 secs total energy = -310.93609400 Ry Harris-Foulkes estimate = -310.93609396 Ry estimated scf accuracy < 0.00000009 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-10, avg # of iterations = 5.2 total cpu time spent up to now is 35.6 secs total energy = -310.93609409 Ry Harris-Foulkes estimate = -310.93609410 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-11, avg # of iterations = 3.8 total cpu time spent up to now is 38.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4307 PWs) bands (ev): -28.1844 -28.1844 -10.9955 -10.9955 -9.8828 -9.8828 -9.8237 -9.8237 -2.6703 -2.6703 -2.3621 -2.3621 -1.7329 -1.7329 -1.7266 -1.7266 -1.6643 -1.6643 -1.4099 -1.4099 -1.0671 -1.0671 -1.0181 -1.0181 -0.9555 -0.9555 -0.8849 -0.8849 -0.8312 -0.8312 -0.4887 -0.4887 2.9154 2.9154 6.1965 6.1965 6.5458 6.5458 7.1504 7.1504 7.5771 7.5771 7.9012 7.9012 7.9996 7.9996 8.3054 8.3054 9.5196 9.5196 9.8821 9.8822 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2007 ( 4320 PWs) bands (ev): -28.1844 -28.1844 -10.9956 -10.9956 -9.8831 -9.8831 -9.8237 -9.8237 -2.5621 -2.5621 -2.3797 -2.3797 -1.7315 -1.7315 -1.7281 -1.7281 -1.6614 -1.6614 -1.4497 -1.4497 -1.0648 -1.0648 -1.0161 -1.0161 -0.9990 -0.9990 -0.8796 -0.8796 -0.8336 -0.8336 -0.6811 -0.6811 3.5951 3.5951 5.9830 5.9830 6.4414 6.4414 6.7822 6.7822 7.0350 7.0350 7.4325 7.4325 7.7461 7.7461 9.0180 9.0180 9.9866 9.9867 10.0402 10.0403 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 0.5000 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 4331 PWs) bands (ev): -28.1836 -28.1836 -11.0004 -11.0004 -9.8841 -9.8841 -9.8370 -9.8370 -2.5611 -2.5611 -2.3513 -2.3513 -1.7146 -1.7146 -1.6812 -1.6812 -1.6565 -1.6565 -1.3822 -1.3822 -1.0446 -1.0446 -1.0297 -1.0297 -0.9605 -0.9605 -0.8738 -0.8738 -0.8394 -0.8394 -0.3905 -0.3905 3.1609 3.1609 4.9872 4.9872 5.9375 5.9375 6.1748 6.1748 7.0006 7.0006 7.3571 7.3571 8.7023 8.7023 9.0766 9.0766 9.8929 9.8929 10.4166 10.4167 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 0.2007 ( 4306 PWs) bands (ev): -28.1836 -28.1836 -11.0005 -11.0005 -9.8844 -9.8844 -9.8370 -9.8370 -2.4879 -2.4879 -2.3557 -2.3557 -1.7148 -1.7148 -1.6783 -1.6783 -1.6480 -1.6480 -1.4104 -1.4104 -1.0466 -1.0466 -1.0355 -1.0355 -0.9715 -0.9715 -0.8660 -0.8660 -0.8385 -0.8385 -0.5725 -0.5725 3.6560 3.6560 5.1604 5.1604 5.6186 5.6186 6.4171 6.4171 6.5426 6.5426 6.7913 6.7913 8.6281 8.6281 9.5216 9.5216 9.9979 9.9979 10.5371 10.5372 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 ( 4312 PWs) bands (ev): -28.1822 -28.1822 -11.0108 -11.0108 -9.8936 -9.8936 -9.8558 -9.8558 -2.4004 -2.4004 -2.3299 -2.3299 -1.6854 -1.6854 -1.6702 -1.6702 -1.5101 -1.5101 -1.3121 -1.3121 -1.0246 -1.0246 -0.9788 -0.9788 -0.9437 -0.9437 -0.8840 -0.8840 -0.7475 -0.7475 -0.1960 -0.1960 3.4080 3.4080 3.6334 3.6334 4.7111 4.7111 5.7654 5.7654 6.1889 6.1889 6.6113 6.6113 8.4180 8.4180 9.5917 9.5917 10.2581 10.2581 10.8716 10.8717 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 0.2007 ( 4330 PWs) bands (ev): -28.1822 -28.1822 -11.0108 -11.0108 -9.8936 -9.8936 -9.8558 -9.8558 -2.3835 -2.3835 -2.3205 -2.3205 -1.6874 -1.6874 -1.6716 -1.6716 -1.4985 -1.4985 -1.3237 -1.3237 -1.0293 -1.0293 -0.9798 -0.9798 -0.9484 -0.9484 -0.8773 -0.8773 -0.7214 -0.7214 -0.3042 -0.3042 3.3160 3.3160 3.7300 3.7300 5.0620 5.0620 5.7431 5.7431 6.1441 6.1441 6.5808 6.5808 8.5974 8.5974 9.3215 9.3215 9.6828 9.6828 10.5183 10.5183 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 ( 4332 PWs) bands (ev): -28.1814 -28.1814 -11.0162 -11.0162 -9.9030 -9.9030 -9.8599 -9.8599 -2.3724 -2.3724 -2.2997 -2.2997 -1.6771 -1.6771 -1.6643 -1.6643 -1.4347 -1.4347 -1.2805 -1.2805 -1.0109 -1.0109 -1.0033 -1.0033 -0.9419 -0.9419 -0.8589 -0.8589 -0.3689 -0.3689 -0.2518 -0.2518 2.7235 2.7235 3.4604 3.4604 4.9317 4.9317 5.5469 5.5469 5.5858 5.5858 6.3444 6.3444 8.1394 8.1394 9.8011 9.8011 9.9629 9.9629 11.6185 11.6185 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 0.2007 ( 4322 PWs) bands (ev): -28.1814 -28.1814 -11.0162 -11.0162 -9.9029 -9.9029 -9.8599 -9.8599 -2.3512 -2.3512 -2.3136 -2.3136 -1.6752 -1.6752 -1.6659 -1.6659 -1.4448 -1.4448 -1.2743 -1.2743 -1.0096 -1.0096 -1.0049 -1.0049 -0.9477 -0.9477 -0.8579 -0.8579 -0.3862 -0.3862 -0.2242 -0.2242 2.7536 2.7536 3.0805 3.0805 5.1761 5.1761 5.4781 5.4781 6.2064 6.2064 6.6171 6.6171 8.4812 8.4812 8.9494 8.9494 9.4057 9.4057 9.9992 9.9992 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 ( 4329 PWs) bands (ev): -28.1825 -28.1825 -11.0081 -11.0081 -9.8882 -9.8882 -9.8544 -9.8544 -2.4326 -2.4326 -2.3331 -2.3331 -1.6976 -1.6976 -1.6681 -1.6681 -1.5584 -1.5584 -1.3224 -1.3224 -1.0228 -1.0228 -0.9789 -0.9789 -0.9672 -0.9672 -0.8952 -0.8952 -0.7979 -0.7979 -0.2340 -0.2340 3.5128 3.5128 3.9791 3.9791 4.8537 4.8537 5.5270 5.5270 6.2123 6.2123 6.9065 6.9065 9.1944 9.1944 9.7315 9.7315 10.2249 10.2249 10.4600 10.4600 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 0.2007 ( 4332 PWs) bands (ev): -28.1825 -28.1825 -11.0081 -11.0081 -9.8883 -9.8883 -9.8544 -9.8544 -2.4078 -2.4078 -2.3248 -2.3248 -1.6974 -1.6974 -1.6698 -1.6698 -1.5471 -1.5471 -1.3334 -1.3334 -1.0271 -1.0271 -0.9797 -0.9797 -0.9632 -0.9632 -0.8894 -0.8894 -0.7836 -0.7836 -0.3640 -0.3640 3.5369 3.5369 3.9782 3.9782 5.2675 5.2675 5.6088 5.6088 6.2251 6.2251 6.6048 6.6048 9.0519 9.0519 9.4747 9.4747 10.0450 10.0450 10.4339 10.4339 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 ( 4343 PWs) bands (ev): -28.1814 -28.1814 -11.0160 -11.0160 -9.8961 -9.8961 -9.8672 -9.8672 -2.3789 -2.3789 -2.2866 -2.2866 -1.6875 -1.6875 -1.6548 -1.6548 -1.4821 -1.4821 -1.2413 -1.2413 -1.0077 -1.0077 -0.9882 -0.9882 -0.9404 -0.9404 -0.8808 -0.8808 -0.4869 -0.4869 -0.1307 -0.1307 3.0261 3.0261 3.4340 3.4340 4.6822 4.6822 4.9928 4.9928 5.7060 5.7060 6.2011 6.2011 9.3565 9.3565 9.8927 9.8927 10.1167 10.1167 10.6788 10.6788 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 0.2007 ( 4346 PWs) bands (ev): -28.1814 -28.1814 -11.0160 -11.0160 -9.8960 -9.8960 -9.8672 -9.8672 -2.3710 -2.3710 -2.2816 -2.2816 -1.6872 -1.6872 -1.6557 -1.6557 -1.4827 -1.4827 -1.2459 -1.2459 -1.0084 -1.0084 -0.9888 -0.9888 -0.9438 -0.9438 -0.8807 -0.8807 -0.4676 -0.4676 -0.1716 -0.1716 3.0107 3.0107 3.2115 3.2115 4.8940 4.8940 5.2580 5.2580 5.8782 5.8782 6.2105 6.2105 9.2170 9.2170 9.3619 9.3619 10.0546 10.0546 10.4967 10.4967 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 ( 4359 PWs) bands (ev): -28.1810 -28.1810 -11.0184 -11.0184 -9.8861 -9.8861 -9.8845 -9.8845 -2.3783 -2.3783 -2.2572 -2.2572 -1.6903 -1.6903 -1.6428 -1.6428 -1.4998 -1.4998 -1.1964 -1.1964 -1.0078 -1.0078 -0.9647 -0.9647 -0.9310 -0.9310 -0.9087 -0.9087 -0.2585 -0.2585 -0.1223 -0.1223 3.0589 3.0589 3.2014 3.2014 3.9966 3.9966 5.4112 5.4112 5.4389 5.4389 5.7994 5.7994 9.7355 9.7355 10.0116 10.0116 10.1229 10.1229 11.1043 11.1061 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 0.2007 ( 4329 PWs) bands (ev): -28.1810 -28.1810 -11.0184 -11.0184 -9.8860 -9.8860 -9.8845 -9.8845 -2.3735 -2.3735 -2.2509 -2.2509 -1.6894 -1.6894 -1.6420 -1.6420 -1.5024 -1.5024 -1.1998 -1.1998 -1.0056 -1.0056 -0.9683 -0.9683 -0.9337 -0.9337 -0.9107 -0.9107 -0.2673 -0.2673 -0.1287 -0.1287 2.9569 2.9569 3.0793 3.0793 4.2696 4.2696 5.2345 5.2345 5.8185 5.8185 5.9003 5.9003 9.3821 9.3821 9.3984 9.3984 10.5115 10.5115 11.2687 11.2688 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 0.1925-0.2007 ( 4306 PWs) bands (ev): -28.1836 -28.1836 -11.0005 -11.0005 -9.8844 -9.8844 -9.8370 -9.8370 -2.4898 -2.4898 -2.3572 -2.3572 -1.7147 -1.7147 -1.6725 -1.6725 -1.6543 -1.6543 -1.4038 -1.4038 -1.0415 -1.0415 -1.0349 -1.0349 -0.9711 -0.9711 -0.8688 -0.8688 -0.8407 -0.8407 -0.5731 -0.5731 3.6266 3.6266 5.0932 5.0932 5.6717 5.6717 6.2047 6.2047 6.6287 6.6287 7.1790 7.1790 8.9351 8.9351 9.2694 9.2694 9.7571 9.7571 10.4770 10.4771 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 0.3849-0.2007 ( 4330 PWs) bands (ev): -28.1822 -28.1822 -11.0108 -11.0108 -9.8936 -9.8936 -9.8558 -9.8558 -2.3794 -2.3794 -2.3329 -2.3329 -1.6847 -1.6847 -1.6700 -1.6700 -1.5105 -1.5105 -1.3103 -1.3103 -1.0241 -1.0241 -0.9809 -0.9809 -0.9425 -0.9425 -0.8811 -0.8811 -0.7221 -0.7221 -0.2832 -0.2832 3.3147 3.3147 3.4613 3.4613 5.2290 5.2290 5.6676 5.6676 6.5378 6.5378 6.9257 6.9257 8.6369 8.6369 8.8206 8.8206 9.2439 9.2439 10.2275 10.2275 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 0.4811-0.2007 ( 4346 PWs) bands (ev): -28.1814 -28.1814 -11.0160 -11.0160 -9.8960 -9.8960 -9.8672 -9.8672 -2.3705 -2.3705 -2.2845 -2.2845 -1.6864 -1.6864 -1.6550 -1.6550 -1.4851 -1.4851 -1.2443 -1.2443 -1.0056 -1.0056 -0.9911 -0.9911 -0.9429 -0.9429 -0.8817 -0.8817 -0.4776 -0.4776 -0.1460 -0.1460 2.9461 2.9461 3.1925 3.1925 4.8751 4.8751 5.3906 5.3906 5.7808 5.7808 6.4376 6.4376 8.9315 8.9315 9.2917 9.2917 10.1333 10.1333 10.3540 10.3540 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 7.7461 ev ! total energy = -310.93609410 Ry Harris-Foulkes estimate = -310.93609410 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -104.05494019 Ry hartree contribution = 78.78106578 Ry xc contribution = -88.75875002 Ry ewald contribution = -196.90344399 Ry smearing contrib. (-TS) = -0.00002568 Ry convergence has been achieved in 9 iterations Writing output data file SrxCdSbx2.save init_run : 1.88s CPU 2.22s WALL ( 1 calls) electrons : 28.53s CPU 33.55s WALL ( 1 calls) Called by init_run: wfcinit : 0.66s CPU 0.76s WALL ( 1 calls) potinit : 0.11s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 20.37s CPU 21.38s WALL ( 10 calls) sum_band : 5.41s CPU 7.27s WALL ( 10 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.14s CPU 0.13s WALL ( 10 calls) newd : 2.72s CPU 4.64s WALL ( 10 calls) mix_rho : 0.07s CPU 0.07s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.07s WALL ( 357 calls) cegterg : 19.32s CPU 19.71s WALL ( 170 calls) Called by sum_band: sum_band:bec : 0.90s CPU 0.89s WALL ( 170 calls) addusdens : 2.20s CPU 4.01s WALL ( 10 calls) Called by *egterg: h_psi : 11.32s CPU 11.74s WALL ( 912 calls) s_psi : 0.89s CPU 0.92s WALL ( 912 calls) g_psi : 0.05s CPU 0.03s WALL ( 725 calls) cdiaghg : 5.92s CPU 5.79s WALL ( 878 calls) cegterg:over : 0.66s CPU 0.66s WALL ( 725 calls) cegterg:upda : 0.52s CPU 0.61s WALL ( 725 calls) cegterg:last : 0.11s CPU 0.16s WALL ( 170 calls) cdiaghg:chol : 0.28s CPU 0.34s WALL ( 878 calls) cdiaghg:inve : 0.24s CPU 0.22s WALL ( 878 calls) cdiaghg:para : 0.43s CPU 0.35s WALL ( 1756 calls) Called by h_psi: h_psi:vloc : 9.12s CPU 9.49s WALL ( 912 calls) h_psi:vnl : 2.17s CPU 2.22s WALL ( 912 calls) add_vuspsi : 1.05s CPU 1.08s WALL ( 912 calls) General routines calbec : 1.43s CPU 1.47s WALL ( 1082 calls) fft : 0.43s CPU 0.45s WALL ( 304 calls) ffts : 0.00s CPU 0.01s WALL ( 80 calls) fftw : 8.92s CPU 9.21s WALL ( 127520 calls) interpolate : 0.09s CPU 0.09s WALL ( 80 calls) Parallel routines fft_scatter : 4.13s CPU 4.24s WALL ( 127904 calls) PWSCF : 33.92s CPU 41.32s WALL This run was terminated on: 16:43:50 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=