Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:36:43 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 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 86 21 6 6506 799 124 Max 88 22 7 6513 823 130 Sum 3115 769 223 234275 29265 4597 bravais-lattice index = 14 lattice parameter (alat) = 8.4131 a.u. unit-cell volume = 859.0277 (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)= 8.413060 celldm(2)= 1.000000 celldm(3)= 1.665768 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 1.665768 ) 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 0.600324 ) 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 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. # 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) As 5.00 74.92160 As( 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 0.2001079), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2001079), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2001079), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2001079), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2001079), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2001079), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2001079), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.2001079), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.2001079), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.2001079), 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: 234275 G-vectors FFT dimensions: ( 72, 72, 120) Smooth grid: 29265 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 206, 52) NL pseudopotentials 0.20 Mb ( 103, 130) Each V/rho on FFT grid 0.32 Mb ( 20736) Each G-vector array 0.05 Mb ( 6508) G-vector shells 0.02 Mb ( 2884) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.65 Mb ( 206, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.21 Mb ( 130, 2, 52) Arrays for rho mixing 2.53 Mb ( 20736, 8) Initial potential from superposition of free atoms starting charge 43.98422, renormalised to 44.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 43.9 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 = 2.82E-04, avg # of iterations = 5.2 total cpu time spent up to now is 9.0 secs total energy = -312.04267587 Ry Harris-Foulkes estimate = -312.09755370 Ry estimated scf accuracy < 0.11017295 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-04, avg # of iterations = 3.0 total cpu time spent up to now is 11.4 secs total energy = -312.06169595 Ry Harris-Foulkes estimate = -312.07861481 Ry estimated scf accuracy < 0.02846706 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-05, avg # of iterations = 4.4 total cpu time spent up to now is 13.9 secs total energy = -312.06721967 Ry Harris-Foulkes estimate = -312.07324352 Ry estimated scf accuracy < 0.01335016 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-05, avg # of iterations = 3.8 total cpu time spent up to now is 16.2 secs total energy = -312.07059634 Ry Harris-Foulkes estimate = -312.07086199 Ry estimated scf accuracy < 0.00110955 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-06, avg # of iterations = 3.5 total cpu time spent up to now is 18.4 secs total energy = -312.07078807 Ry Harris-Foulkes estimate = -312.07080887 Ry estimated scf accuracy < 0.00005305 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-07, avg # of iterations = 3.8 total cpu time spent up to now is 21.1 secs total energy = -312.07081287 Ry Harris-Foulkes estimate = -312.07081327 Ry estimated scf accuracy < 0.00000159 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-09, avg # of iterations = 3.4 total cpu time spent up to now is 23.6 secs total energy = -312.07081349 Ry Harris-Foulkes estimate = -312.07081353 Ry estimated scf accuracy < 0.00000011 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-10, avg # of iterations = 3.3 total cpu time spent up to now is 26.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3719 PWs) bands (ev): -27.0523 -27.0523 -9.8749 -9.8749 -8.7815 -8.7815 -8.6871 -8.6871 -3.0629 -3.0629 -2.5087 -2.5087 -0.9220 -0.9220 -0.9216 -0.9216 -0.8370 -0.8370 -0.6769 -0.6769 -0.2315 -0.2315 -0.1779 -0.1779 -0.1714 -0.1714 0.0094 0.0094 0.0852 0.0852 0.1845 0.1845 3.4446 3.4446 6.9480 6.9480 7.0988 7.0988 7.9771 7.9771 8.2398 8.2398 8.3522 8.3522 8.4885 8.4885 8.8786 8.8786 10.6160 10.6162 11.0669 11.0675 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 0.9934 0.9934 0.0066 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2001 ( 3682 PWs) bands (ev): -27.0523 -27.0523 -9.8752 -9.8752 -8.7826 -8.7826 -8.6872 -8.6872 -2.9116 -2.9116 -2.6292 -2.6292 -0.9256 -0.9256 -0.9178 -0.9178 -0.8330 -0.8330 -0.7208 -0.7208 -0.2601 -0.2601 -0.2253 -0.2253 -0.1741 -0.1741 0.0182 0.0182 0.0805 0.0805 0.1137 0.1137 4.0162 4.0162 6.6622 6.6622 7.1768 7.1768 7.3281 7.3281 7.7637 7.7637 7.9504 7.9504 8.7358 8.7358 9.6795 9.6795 11.1605 11.1608 11.3358 11.3358 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 0.1925-0.0000 ( 3687 PWs) bands (ev): -27.0507 -27.0507 -9.8836 -9.8836 -8.7842 -8.7842 -8.7117 -8.7117 -2.9252 -2.9252 -2.5003 -2.5003 -0.8956 -0.8956 -0.8797 -0.8797 -0.8342 -0.8342 -0.6512 -0.6512 -0.2234 -0.2234 -0.1993 -0.1993 -0.1221 -0.1221 0.0200 0.0200 0.0648 0.0648 0.2326 0.2326 3.7177 3.7177 5.7404 5.7404 6.5096 6.5096 6.8249 6.8249 7.7103 7.7103 7.8725 7.8725 9.5665 9.5665 9.8310 9.8310 10.9662 10.9662 11.6747 11.6749 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 0.2001 ( 3678 PWs) bands (ev): -27.0507 -27.0507 -9.8838 -9.8838 -8.7850 -8.7850 -8.7116 -8.7116 -2.8004 -2.8004 -2.5967 -2.5967 -0.8969 -0.8969 -0.8782 -0.8782 -0.8349 -0.8349 -0.6808 -0.6808 -0.2543 -0.2543 -0.1980 -0.1980 -0.1356 -0.1356 0.0313 0.0313 0.0613 0.0613 0.1519 0.1519 4.0944 4.0944 5.8997 5.8997 6.3074 6.3074 7.1157 7.1157 7.2326 7.2326 7.3711 7.3711 9.6547 9.6547 10.2608 10.2608 10.9857 10.9858 11.6233 11.6234 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 ( 3657 PWs) bands (ev): -27.0474 -27.0474 -9.9027 -9.9027 -8.8050 -8.8050 -8.7408 -8.7408 -2.6554 -2.6554 -2.4892 -2.4892 -0.8544 -0.8544 -0.8398 -0.8398 -0.7358 -0.7358 -0.5670 -0.5670 -0.1935 -0.1935 -0.1377 -0.1377 -0.1018 -0.1018 -0.0391 -0.0391 0.1087 0.1087 0.3721 0.3721 4.0279 4.0279 4.3184 4.3184 5.3871 5.3871 6.4262 6.4262 6.8755 6.8755 7.1911 7.1911 9.5463 9.5463 10.3646 10.3646 11.5894 11.5895 12.0837 12.0837 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 0.2001 ( 3675 PWs) bands (ev): -27.0474 -27.0474 -9.9027 -9.9027 -8.8050 -8.8050 -8.7408 -8.7408 -2.5850 -2.5850 -2.5437 -2.5437 -0.8609 -0.8609 -0.8419 -0.8419 -0.7325 -0.7325 -0.5811 -0.5811 -0.2032 -0.2032 -0.1369 -0.1369 -0.1148 -0.1148 -0.0247 -0.0247 0.1188 0.1188 0.3242 0.3242 3.9048 3.9048 4.4253 4.4253 5.7439 5.7439 6.3812 6.3812 6.8066 6.8066 7.2145 7.2145 9.5750 9.5750 10.4037 10.4037 10.9332 10.9332 11.5624 11.5624 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 ( 3626 PWs) bands (ev): -27.0458 -27.0458 -9.9131 -9.9131 -8.8241 -8.8241 -8.7446 -8.7446 -2.5385 -2.5385 -2.4764 -2.4764 -0.8429 -0.8429 -0.8268 -0.8268 -0.6709 -0.6709 -0.4938 -0.4938 -0.1887 -0.1887 -0.1629 -0.1629 -0.0826 -0.0826 0.0225 0.0225 0.2927 0.2927 0.3439 0.3439 3.3380 3.3380 4.1685 4.1685 5.6396 5.6396 6.2217 6.2217 6.2303 6.2303 6.9480 6.9480 9.3031 9.3031 10.7038 10.7038 11.0776 11.0776 12.8698 13.1121 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 0.2001 ( 3674 PWs) bands (ev): -27.0458 -27.0458 -9.9130 -9.9130 -8.8238 -8.8238 -8.7446 -8.7446 -2.5713 -2.5713 -2.4377 -2.4377 -0.8382 -0.8382 -0.8301 -0.8301 -0.6839 -0.6839 -0.4871 -0.4871 -0.1833 -0.1833 -0.1685 -0.1685 -0.0939 -0.0939 0.0255 0.0255 0.3058 0.3058 0.3331 0.3331 3.4207 3.4207 3.7802 3.7802 5.8095 5.8095 6.0522 6.0522 6.9613 6.9613 7.2264 7.2264 9.5436 9.5436 10.0359 10.0359 10.5590 10.5590 11.1157 11.1157 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 ( 3691 PWs) bands (ev): -27.0482 -27.0482 -9.8975 -9.8975 -8.7932 -8.7932 -8.7411 -8.7411 -2.7220 -2.7220 -2.4904 -2.4904 -0.8715 -0.8715 -0.8385 -0.8385 -0.7730 -0.7730 -0.5946 -0.5946 -0.1974 -0.1974 -0.1453 -0.1453 -0.1229 -0.1229 -0.0273 -0.0273 0.0899 0.0899 0.3406 0.3406 4.0909 4.0909 4.7400 4.7400 5.4759 5.4759 6.1926 6.1926 6.8681 6.8681 7.5541 7.5541 10.0450 10.0450 10.7662 10.7662 11.1686 11.1686 11.7951 11.7952 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 0.2001 ( 3670 PWs) bands (ev): -27.0482 -27.0482 -9.8976 -9.8976 -8.7934 -8.7934 -8.7411 -8.7411 -2.6608 -2.6608 -2.5318 -2.5318 -0.8709 -0.8709 -0.8441 -0.8441 -0.7676 -0.7676 -0.6100 -0.6100 -0.2089 -0.2089 -0.1442 -0.1442 -0.1221 -0.1221 -0.0186 -0.0186 0.0916 0.0916 0.2743 0.2743 4.0591 4.0591 4.6672 4.6672 6.0049 6.0049 6.2578 6.2578 6.9429 6.9429 7.2325 7.2325 10.1554 10.1554 10.5806 10.5806 11.0895 11.0895 11.3057 11.3057 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 ( 3658 PWs) bands (ev): -27.0458 -27.0458 -9.9121 -9.9121 -8.8118 -8.8118 -8.7587 -8.7587 -2.5388 -2.5388 -2.4756 -2.4756 -0.8568 -0.8568 -0.8119 -0.8119 -0.7020 -0.7020 -0.4870 -0.4870 -0.1731 -0.1731 -0.1448 -0.1448 -0.0839 -0.0839 -0.0065 -0.0065 0.2208 0.2208 0.4315 0.4315 3.6834 3.6834 4.0962 4.0962 5.3949 5.3949 5.6437 5.6437 6.3871 6.3871 6.8730 6.8730 10.4468 10.4468 10.7644 10.7644 11.3075 11.3075 11.9964 11.9964 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 0.2001 ( 3661 PWs) bands (ev): -27.0458 -27.0458 -9.9121 -9.9121 -8.8116 -8.8116 -8.7587 -8.7587 -2.5371 -2.5371 -2.4692 -2.4692 -0.8556 -0.8556 -0.8144 -0.8144 -0.7037 -0.7037 -0.4958 -0.4958 -0.1746 -0.1746 -0.1439 -0.1439 -0.0909 -0.0909 -0.0051 -0.0051 0.2256 0.2256 0.4132 0.4132 3.6900 3.6900 3.8965 3.8965 5.5556 5.5556 5.8784 5.8784 6.6317 6.6317 6.8154 6.8154 10.1416 10.1416 10.6737 10.6737 11.0974 11.0974 11.6128 11.6128 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 ( 3660 PWs) bands (ev): -27.0450 -27.0450 -9.9163 -9.9163 -8.8024 -8.8024 -8.7813 -8.7813 -2.5034 -2.5034 -2.4496 -2.4496 -0.8600 -0.8600 -0.7907 -0.7907 -0.7141 -0.7141 -0.4416 -0.4416 -0.1660 -0.1660 -0.1071 -0.1071 -0.0742 -0.0742 -0.0375 -0.0375 0.3285 0.3285 0.4884 0.4884 3.7851 3.7851 3.8525 3.8525 4.5830 4.5830 6.1310 6.1310 6.1440 6.1440 6.5076 6.5076 11.0531 11.0531 11.0620 11.0620 11.1100 11.1100 12.1307 12.1325 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 0.2001 ( 3663 PWs) bands (ev): -27.0450 -27.0450 -9.9162 -9.9162 -8.8021 -8.8021 -8.7812 -8.7812 -2.5004 -2.5004 -2.4470 -2.4470 -0.8566 -0.8566 -0.7895 -0.7895 -0.7164 -0.7164 -0.4494 -0.4494 -0.1646 -0.1646 -0.1122 -0.1122 -0.0787 -0.0787 -0.0401 -0.0401 0.3157 0.3157 0.4827 0.4827 3.7027 3.7027 3.7552 3.7552 4.8799 4.8799 5.9965 5.9965 6.4697 6.4697 6.4991 6.4991 10.5105 10.5105 10.5123 10.5123 11.7747 11.7747 12.3658 12.3669 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 0.1925-0.2001 ( 3678 PWs) bands (ev): -27.0507 -27.0507 -9.8838 -9.8838 -8.7850 -8.7850 -8.7116 -8.7116 -2.8126 -2.8126 -2.5842 -2.5842 -0.8959 -0.8959 -0.8734 -0.8734 -0.8385 -0.8385 -0.6758 -0.6758 -0.2461 -0.2461 -0.1994 -0.1994 -0.1379 -0.1379 0.0238 0.0238 0.0604 0.0604 0.1502 0.1502 4.0690 4.0690 5.7833 5.7833 6.4047 6.4047 6.8411 6.8411 7.3595 7.3595 7.7888 7.7888 9.9086 9.9086 10.1050 10.1050 10.7291 10.7291 11.7000 11.7003 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 0.3849-0.2001 ( 3675 PWs) bands (ev): -27.0474 -27.0474 -9.9027 -9.9027 -8.8050 -8.8050 -8.7409 -8.7409 -2.6506 -2.6506 -2.4791 -2.4791 -0.8524 -0.8524 -0.8398 -0.8398 -0.7402 -0.7402 -0.5672 -0.5672 -0.1925 -0.1925 -0.1380 -0.1380 -0.1059 -0.1059 -0.0338 -0.0338 0.1162 0.1162 0.3206 0.3206 3.9495 3.9495 4.0668 4.0668 5.9344 5.9344 6.2710 6.2710 7.3233 7.3233 7.5033 7.5033 9.7775 9.7775 9.9484 9.9484 10.3591 10.3591 10.9944 10.9944 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 0.4811-0.2001 ( 3661 PWs) bands (ev): -27.0458 -27.0458 -9.9121 -9.9121 -8.8116 -8.8116 -8.7587 -8.7587 -2.5607 -2.5607 -2.4461 -2.4461 -0.8537 -0.8537 -0.8126 -0.8126 -0.7062 -0.7062 -0.4930 -0.4930 -0.1707 -0.1707 -0.1476 -0.1476 -0.0895 -0.0895 -0.0061 -0.0061 0.2239 0.2239 0.4228 0.4228 3.6542 3.6542 3.8337 3.8337 5.5148 5.5148 6.0373 6.0373 6.5094 6.5094 7.0886 7.0886 9.9717 9.9717 10.5963 10.5963 11.1239 11.1239 11.2550 11.2551 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 8.4203 ev ! total energy = -312.07081353 Ry Harris-Foulkes estimate = -312.07081353 Ry estimated scf accuracy < 7.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -89.72904259 Ry hartree contribution = 73.15771054 Ry xc contribution = -87.30411792 Ry ewald contribution = -208.19536208 Ry smearing contrib. (-TS) = -0.00000148 Ry convergence has been achieved in 8 iterations Writing output data file SrxCdAsx2.save init_run : 1.20s CPU 1.39s WALL ( 1 calls) electrons : 20.06s CPU 22.14s WALL ( 1 calls) Called by init_run: wfcinit : 0.56s CPU 0.58s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 14.95s CPU 15.19s WALL ( 9 calls) sum_band : 3.64s CPU 4.53s WALL ( 9 calls) v_of_rho : 0.10s CPU 0.12s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.10s CPU 0.11s WALL ( 9 calls) newd : 1.38s CPU 2.41s WALL ( 9 calls) mix_rho : 0.06s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.03s WALL ( 323 calls) cegterg : 14.38s CPU 14.58s WALL ( 153 calls) Called by sum_band: sum_band:bec : 0.50s CPU 0.52s WALL ( 153 calls) addusdens : 1.21s CPU 2.05s WALL ( 9 calls) Called by *egterg: h_psi : 8.59s CPU 8.78s WALL ( 778 calls) s_psi : 0.49s CPU 0.52s WALL ( 778 calls) g_psi : 0.03s CPU 0.02s WALL ( 608 calls) cdiaghg : 4.42s CPU 4.43s WALL ( 744 calls) cegterg:over : 0.39s CPU 0.44s WALL ( 608 calls) cegterg:upda : 0.38s CPU 0.39s WALL ( 608 calls) cegterg:last : 0.11s CPU 0.12s WALL ( 153 calls) cdiaghg:chol : 0.29s CPU 0.27s WALL ( 744 calls) cdiaghg:inve : 0.14s CPU 0.16s WALL ( 744 calls) cdiaghg:para : 0.28s CPU 0.26s WALL ( 1488 calls) Called by h_psi: h_psi:vloc : 7.31s CPU 7.53s WALL ( 778 calls) h_psi:vnl : 1.25s CPU 1.22s WALL ( 778 calls) add_vuspsi : 0.70s CPU 0.60s WALL ( 778 calls) General routines calbec : 0.78s CPU 0.81s WALL ( 931 calls) fft : 0.28s CPU 0.29s WALL ( 273 calls) ffts : 0.01s CPU 0.01s WALL ( 72 calls) fftw : 7.35s CPU 7.41s WALL ( 109636 calls) interpolate : 0.07s CPU 0.07s WALL ( 72 calls) Parallel routines fft_scatter : 3.24s CPU 3.09s WALL ( 109981 calls) PWSCF : 24.13s CPU 27.33s WALL This run was terminated on: 19:37:11 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=