Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:33:50 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 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 94 26 7 7266 1100 169 Max 95 27 8 7273 1133 180 Sum 3403 967 283 261709 40387 6303 bravais-lattice index = 14 lattice parameter (alat) = 8.7853 a.u. unit-cell volume = 959.5958 (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 = 46.0000 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)= 8.785336 celldm(2)= 1.000000 celldm(3)= 1.634115 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 1.634115 ) 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 0.611952 ) 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 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) Ca 10.00 40.07800 Ca( 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 0.2039840), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2039840), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2039840), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2039840), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2039840), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2039840), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2039840), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.2039840), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.2039840), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.2039840), 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: 261709 G-vectors FFT dimensions: ( 72, 72, 120) Smooth grid: 40387 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 286, 52) NL pseudopotentials 0.37 Mb ( 143, 170) Each V/rho on FFT grid 0.32 Mb ( 20736) Each G-vector array 0.06 Mb ( 7266) G-vector shells 0.03 Mb ( 3410) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.91 Mb ( 286, 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 43.98625, renormalised to 44.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 48.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.21E-04, avg # of iterations = 6.2 total cpu time spent up to now is 12.4 secs total energy = -315.77743658 Ry Harris-Foulkes estimate = -315.80260136 Ry estimated scf accuracy < 0.05894216 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-04, avg # of iterations = 3.6 total cpu time spent up to now is 15.8 secs total energy = -315.78650845 Ry Harris-Foulkes estimate = -315.79534402 Ry estimated scf accuracy < 0.01500239 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-05, avg # of iterations = 5.4 total cpu time spent up to now is 19.7 secs total energy = -315.79092689 Ry Harris-Foulkes estimate = -315.79196094 Ry estimated scf accuracy < 0.00221407 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.03E-06, avg # of iterations = 7.3 total cpu time spent up to now is 24.1 secs total energy = -315.79124720 Ry Harris-Foulkes estimate = -315.79191462 Ry estimated scf accuracy < 0.00165135 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-06, avg # of iterations = 4.5 total cpu time spent up to now is 27.3 secs total energy = -315.79160617 Ry Harris-Foulkes estimate = -315.79161649 Ry estimated scf accuracy < 0.00006514 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-07, avg # of iterations = 5.6 total cpu time spent up to now is 30.8 secs total energy = -315.79162630 Ry Harris-Foulkes estimate = -315.79162885 Ry estimated scf accuracy < 0.00000640 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-08, avg # of iterations = 4.7 total cpu time spent up to now is 34.3 secs total energy = -315.79162863 Ry Harris-Foulkes estimate = -315.79162867 Ry estimated scf accuracy < 0.00000021 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-10, avg # of iterations = 5.7 total cpu time spent up to now is 38.6 secs total energy = -315.79162877 Ry Harris-Foulkes estimate = -315.79162876 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-11, avg # of iterations = 5.2 total cpu time spent up to now is 42.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5119 PWs) bands (ev): -34.0230 -34.0230 -15.2835 -15.2835 -14.9171 -14.9171 -14.8918 -14.8918 -2.8108 -2.8108 -2.4310 -2.4310 -1.7843 -1.7843 -1.7785 -1.7785 -1.7164 -1.7164 -1.4717 -1.4717 -1.1082 -1.1082 -1.0645 -1.0645 -0.9845 -0.9845 -0.9117 -0.9117 -0.8553 -0.8553 -0.5635 -0.5635 2.6677 2.6677 6.2092 6.2092 6.5613 6.5613 7.2128 7.2128 7.6690 7.6690 7.9836 7.9836 8.2353 8.2353 8.4763 8.4763 9.5016 9.5016 9.7037 9.7039 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 0.2495 0.2495 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2040 ( 5077 PWs) bands (ev): -34.0229 -34.0229 -15.2834 -15.2834 -14.9170 -14.9170 -14.8917 -14.8917 -2.6812 -2.6812 -2.4652 -2.4652 -1.7833 -1.7833 -1.7797 -1.7797 -1.7138 -1.7138 -1.5212 -1.5212 -1.1067 -1.1067 -1.0621 -1.0621 -1.0589 -1.0589 -0.9049 -0.9049 -0.8571 -0.8571 -0.7609 -0.7609 3.4589 3.4589 5.9395 5.9395 6.4653 6.4653 6.7999 6.7999 7.1015 7.1015 7.5132 7.5132 7.9755 7.9755 9.1542 9.1542 9.7955 9.7955 9.8283 9.8284 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 0.3752 0.3752 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 5059 PWs) bands (ev): -34.0227 -34.0227 -15.2850 -15.2850 -14.9176 -14.9176 -14.8952 -14.8952 -2.6960 -2.6960 -2.4152 -2.4152 -1.7655 -1.7655 -1.7362 -1.7362 -1.7051 -1.7051 -1.4393 -1.4393 -1.0868 -1.0868 -1.0774 -1.0774 -0.9900 -0.9900 -0.9050 -0.9050 -0.8626 -0.8626 -0.4495 -0.4495 2.9137 2.9137 4.9639 4.9639 6.0020 6.0020 6.1646 6.1646 7.1000 7.1000 7.4569 7.4569 8.7624 8.7624 9.1085 9.1085 9.8223 9.8223 10.3039 10.3041 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 0.2040 ( 5084 PWs) bands (ev): -34.0227 -34.0227 -15.2850 -15.2850 -14.9176 -14.9176 -14.8953 -14.8953 -2.5991 -2.5991 -2.4301 -2.4301 -1.7661 -1.7661 -1.7329 -1.7329 -1.6976 -1.6976 -1.4769 -1.4769 -1.0979 -1.0979 -1.0808 -1.0808 -1.0094 -1.0094 -0.8971 -0.8971 -0.8622 -0.8622 -0.6669 -0.6669 3.5343 3.5343 5.2209 5.2209 5.5501 5.5501 6.4611 6.4611 6.5283 6.5283 6.8175 6.8175 8.7458 8.7458 9.4301 9.4301 10.0106 10.0106 10.3741 10.3741 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 ( 5056 PWs) bands (ev): -34.0222 -34.0222 -15.2882 -15.2882 -14.9194 -14.9194 -14.9015 -14.9015 -2.5021 -2.5021 -2.3989 -2.3989 -1.7340 -1.7340 -1.7214 -1.7214 -1.5624 -1.5624 -1.3533 -1.3533 -1.0742 -1.0742 -1.0159 -1.0159 -0.9781 -0.9781 -0.9216 -0.9216 -0.7909 -0.7909 -0.2150 -0.2150 3.3247 3.3247 3.5198 3.5198 4.5756 4.5756 5.6948 5.6948 6.1981 6.1981 6.6972 6.6972 8.4011 8.4011 9.5099 9.5099 10.2001 10.2001 10.5646 10.5646 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 0.2040 ( 5056 PWs) bands (ev): -34.0222 -34.0222 -15.2882 -15.2882 -14.9194 -14.9194 -14.9015 -14.9015 -2.4735 -2.4735 -2.3823 -2.3823 -1.7369 -1.7369 -1.7219 -1.7219 -1.5450 -1.5450 -1.3729 -1.3729 -1.0792 -1.0792 -1.0172 -1.0172 -0.9881 -0.9881 -0.9134 -0.9134 -0.7653 -0.7653 -0.3718 -0.3718 3.1638 3.1638 3.7230 3.7230 4.9773 4.9773 5.7864 5.7864 6.1598 6.1598 6.5289 6.5289 8.6415 8.6415 9.1828 9.1828 9.5539 9.5539 10.5880 10.5882 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 ( 5054 PWs) bands (ev): -34.0220 -34.0220 -15.2899 -15.2899 -14.9209 -14.9209 -14.9040 -14.9040 -2.4272 -2.4272 -2.4005 -2.4005 -1.7231 -1.7231 -1.7141 -1.7141 -1.4904 -1.4904 -1.3067 -1.3067 -1.0603 -1.0603 -1.0508 -1.0508 -0.9786 -0.9786 -0.8814 -0.8814 -0.4172 -0.4172 -0.2673 -0.2673 2.6820 2.6820 3.4400 3.4400 4.5925 4.5925 5.4690 5.4690 5.4925 5.4925 6.4461 6.4461 8.1045 8.1045 9.6858 9.6858 9.9122 9.9122 11.0224 11.0233 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 0.2040 ( 5026 PWs) bands (ev): -34.0220 -34.0220 -15.2899 -15.2899 -14.9208 -14.9208 -14.9039 -14.9039 -2.4179 -2.4179 -2.3846 -2.3846 -1.7235 -1.7235 -1.7141 -1.7141 -1.4923 -1.4923 -1.3092 -1.3092 -1.0614 -1.0614 -1.0531 -1.0531 -0.9842 -0.9842 -0.8830 -0.8830 -0.3983 -0.3983 -0.2974 -0.2974 2.6171 2.6171 2.9855 2.9855 5.1306 5.1306 5.5093 5.5093 6.1634 6.1634 6.5410 6.5410 8.4566 8.4566 8.8045 8.8045 9.4410 9.4410 9.9522 9.9522 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 ( 5053 PWs) bands (ev): -34.0223 -34.0223 -15.2874 -15.2874 -14.9186 -14.9186 -14.9003 -14.9003 -2.5476 -2.5476 -2.3965 -2.3965 -1.7476 -1.7476 -1.7199 -1.7199 -1.6059 -1.6059 -1.3759 -1.3759 -1.0686 -1.0686 -1.0190 -1.0190 -1.0011 -1.0011 -0.9338 -0.9338 -0.8312 -0.8312 -0.2630 -0.2630 3.3189 3.3189 3.9259 3.9259 4.8205 4.8205 5.4729 5.4729 6.2715 6.2715 6.9033 6.9033 9.1591 9.1591 9.7561 9.7561 10.0456 10.0456 10.4020 10.4029 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 0.2040 ( 5048 PWs) bands (ev): -34.0223 -34.0223 -15.2874 -15.2874 -14.9186 -14.9186 -14.9003 -14.9003 -2.5002 -2.5002 -2.3919 -2.3919 -1.7479 -1.7479 -1.7210 -1.7210 -1.5924 -1.5924 -1.3918 -1.3918 -1.0744 -1.0744 -1.0184 -1.0184 -0.9995 -0.9995 -0.9270 -0.9270 -0.8176 -0.8176 -0.4549 -0.4549 3.4281 3.4281 4.0316 4.0316 5.1372 5.1372 5.5844 5.5844 6.1781 6.1781 6.6139 6.6139 9.0014 9.0014 9.4513 9.4513 9.8981 9.8981 10.3053 10.3053 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 ( 5052 PWs) bands (ev): -34.0220 -34.0220 -15.2899 -15.2899 -14.9198 -14.9198 -14.9052 -14.9052 -2.4515 -2.4515 -2.3702 -2.3702 -1.7372 -1.7372 -1.7020 -1.7020 -1.5217 -1.5217 -1.2901 -1.2901 -1.0558 -1.0558 -1.0284 -1.0284 -0.9759 -0.9759 -0.9075 -0.9075 -0.5386 -0.5386 -0.1416 -0.1416 2.9884 2.9884 3.4506 3.4506 4.4985 4.4985 4.7774 4.7774 5.6261 5.6261 6.1554 6.1554 9.2934 9.2934 9.7306 9.7306 9.9320 9.9320 10.4339 10.4340 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 0.2040 ( 5038 PWs) bands (ev): -34.0220 -34.0220 -15.2898 -15.2898 -14.9197 -14.9197 -14.9051 -14.9051 -2.4403 -2.4403 -2.3528 -2.3528 -1.7379 -1.7379 -1.7024 -1.7024 -1.5201 -1.5201 -1.2977 -1.2977 -1.0574 -1.0574 -1.0302 -1.0302 -0.9813 -0.9813 -0.9078 -0.9078 -0.5054 -0.5054 -0.2163 -0.2163 2.8587 2.8587 3.1655 3.1655 4.8093 4.8093 5.2415 5.2415 5.7530 5.7530 6.2382 6.2382 9.1839 9.1839 9.2541 9.2541 9.8874 9.8874 10.5774 10.5774 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 ( 5076 PWs) bands (ev): -34.0219 -34.0219 -15.2907 -15.2907 -14.9190 -14.9190 -14.9081 -14.9081 -2.4469 -2.4469 -2.3386 -2.3386 -1.7410 -1.7410 -1.6888 -1.6888 -1.5307 -1.5307 -1.2527 -1.2527 -1.0596 -1.0596 -0.9980 -0.9980 -0.9654 -0.9654 -0.9385 -0.9385 -0.2833 -0.2833 -0.1578 -0.1578 3.0902 3.0902 3.2425 3.2425 3.8483 3.8483 5.1811 5.1811 5.1863 5.1863 5.6770 5.6770 9.3387 9.3387 9.8785 9.8785 9.9690 9.9690 10.8007 10.8010 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 0.2040 ( 5076 PWs) bands (ev): -34.0219 -34.0219 -15.2907 -15.2907 -14.9190 -14.9190 -14.9081 -14.9081 -2.4363 -2.4363 -2.3256 -2.3256 -1.7412 -1.7412 -1.6878 -1.6878 -1.5344 -1.5344 -1.2576 -1.2576 -1.0579 -1.0579 -1.0039 -1.0039 -0.9708 -0.9708 -0.9398 -0.9398 -0.2862 -0.2862 -0.1581 -0.1581 2.8527 2.8527 2.9846 2.9846 4.1312 4.1312 5.0817 5.0817 5.8239 5.8239 5.9141 5.9141 9.2936 9.2936 9.3274 9.3274 10.1092 10.1092 10.8728 10.8732 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 0.1925-0.2040 ( 5084 PWs) bands (ev): -34.0227 -34.0227 -15.2850 -15.2850 -14.9176 -14.9176 -14.8953 -14.8953 -2.5990 -2.5990 -2.4328 -2.4328 -1.7660 -1.7660 -1.7276 -1.7276 -1.7045 -1.7045 -1.4695 -1.4695 -1.0883 -1.0883 -1.0830 -1.0830 -1.0101 -1.0101 -0.9008 -0.9008 -0.8644 -0.8644 -0.6696 -0.6696 3.5224 3.5224 5.1703 5.1703 5.5594 5.5594 6.2422 6.2422 6.6430 6.6430 7.1684 7.1684 9.0240 9.0240 9.3014 9.3014 9.7287 9.7287 10.2305 10.2322 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 0.3849-0.2040 ( 5056 PWs) bands (ev): -34.0222 -34.0222 -15.2882 -15.2882 -14.9194 -14.9194 -14.9015 -14.9015 -2.4626 -2.4626 -2.4002 -2.4002 -1.7349 -1.7349 -1.7201 -1.7201 -1.5607 -1.5607 -1.3549 -1.3549 -1.0741 -1.0741 -1.0193 -1.0193 -0.9785 -0.9785 -0.9139 -0.9139 -0.7562 -0.7562 -0.3821 -0.3821 3.2285 3.2285 3.4685 3.4685 5.0619 5.0619 5.7063 5.7063 6.5062 6.5062 6.8737 6.8737 8.5021 8.5021 8.8615 8.8615 9.2663 9.2663 10.1612 10.1613 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 0.4811-0.2040 ( 5038 PWs) bands (ev): -34.0220 -34.0220 -15.2898 -15.2898 -14.9197 -14.9197 -14.9051 -14.9051 -2.4370 -2.4370 -2.3581 -2.3581 -1.7373 -1.7373 -1.7018 -1.7018 -1.5236 -1.5236 -1.2950 -1.2950 -1.0551 -1.0551 -1.0324 -1.0324 -0.9797 -0.9797 -0.9084 -0.9084 -0.4985 -0.4985 -0.2161 -0.2161 2.8626 2.8626 3.1049 3.1049 4.8067 4.8067 5.2927 5.2927 5.7238 5.7238 6.4193 6.4193 8.8778 8.8778 9.2126 9.2126 10.0593 10.0593 10.2381 10.2381 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 7.9686 ev ! total energy = -315.79162877 Ry Harris-Foulkes estimate = -315.79162877 Ry estimated scf accuracy < 7.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -115.17954336 Ry hartree contribution = 83.51482486 Ry xc contribution = -82.51782516 Ry ewald contribution = -201.60905018 Ry smearing contrib. (-TS) = -0.00003494 Ry convergence has been achieved in 9 iterations Writing output data file CaxCdSbx2.save init_run : 1.72s CPU 2.01s WALL ( 1 calls) electrons : 32.99s CPU 37.51s WALL ( 1 calls) Called by init_run: wfcinit : 0.69s CPU 0.76s WALL ( 1 calls) potinit : 0.10s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 24.82s CPU 25.66s WALL ( 10 calls) sum_band : 5.65s CPU 7.28s WALL ( 10 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.13s CPU 0.13s WALL ( 10 calls) newd : 2.50s CPU 4.41s WALL ( 10 calls) mix_rho : 0.06s CPU 0.07s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.08s WALL ( 357 calls) cegterg : 23.63s CPU 23.99s WALL ( 170 calls) Called by sum_band: sum_band:bec : 0.89s CPU 0.90s WALL ( 170 calls) addusdens : 2.10s CPU 3.70s WALL ( 10 calls) Called by *egterg: h_psi : 13.30s CPU 13.50s WALL ( 1123 calls) s_psi : 1.01s CPU 1.02s WALL ( 1123 calls) g_psi : 0.03s CPU 0.03s WALL ( 936 calls) cdiaghg : 7.47s CPU 7.56s WALL ( 1089 calls) cegterg:over : 0.78s CPU 0.86s WALL ( 936 calls) cegterg:upda : 0.84s CPU 0.86s WALL ( 936 calls) cegterg:last : 0.21s CPU 0.23s WALL ( 185 calls) cdiaghg:chol : 0.46s CPU 0.44s WALL ( 1089 calls) cdiaghg:inve : 0.31s CPU 0.29s WALL ( 1089 calls) cdiaghg:para : 0.44s CPU 0.47s WALL ( 2178 calls) Called by h_psi: h_psi:vloc : 11.03s CPU 11.21s WALL ( 1123 calls) h_psi:vnl : 2.26s CPU 2.26s WALL ( 1123 calls) add_vuspsi : 1.19s CPU 1.18s WALL ( 1123 calls) General routines calbec : 1.37s CPU 1.38s WALL ( 1293 calls) fft : 0.37s CPU 0.38s WALL ( 304 calls) ffts : 0.01s CPU 0.01s WALL ( 80 calls) fftw : 10.52s CPU 10.75s WALL ( 132224 calls) interpolate : 0.08s CPU 0.09s WALL ( 80 calls) Parallel routines fft_scatter : 4.23s CPU 4.48s WALL ( 132608 calls) PWSCF : 38.26s CPU 45.91s WALL This run was terminated on: 16:34:36 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=