Program PWSCF v.5.1.1 starts on 27Jun2015 at 16:32: 4 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 52 16 4 6626 1142 170 Max 53 17 5 6631 1179 189 Sum 2515 769 223 318137 55535 8535 bravais-lattice index = 14 lattice parameter (alat) = 7.5306 a.u. unit-cell volume = 1165.7569 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 639.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.530558 celldm(2)= 1.000000 celldm(3)= 3.152070 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 3.152070 ) 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 0.317252 ) PseudoPot. # 1 for Cd read from file: /home/autes/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 Br read from file: /home/autes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 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 atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) Br 7.00 79.90400 Br( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.5760351 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.5760351 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.5760351 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -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 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.5760351 ) 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. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.5760351 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.5760351 ) 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 C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C6 3 4 2C3 5 6 3s_v-3s_v 7 -7 9 10 -10 -9 3s_d-3s_d 8 -8 12 -11 11 -12 -E -1 -2C6 -3 -4 -2C3 -5 -6 Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1057506), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1057506), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1057506), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1057506), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1057506), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1057506), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1057506), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1057506), wk = 0.0816327 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0816327 k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0816327 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0816327 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1632653 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 Dense grid: 318137 G-vectors FFT dimensions: ( 64, 64, 192) Smooth grid: 55535 G-vectors FFT dimensions: ( 36, 36, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 294, 62) NL pseudopotentials 0.28 Mb ( 147, 124) Each V/rho on FFT grid 0.25 Mb ( 16384) Each G-vector array 0.05 Mb ( 6629) G-vector shells 0.02 Mb ( 3222) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.11 Mb ( 294, 248) Each subspace H/S matrix 0.94 Mb ( 248, 248) Each matrix 0.23 Mb ( 124, 2, 62) Arrays for rho mixing 2.00 Mb ( 16384, 8) Initial potential from superposition of free atoms starting charge 51.99217, renormalised to 52.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 56.2 secs per-process dynamical memory: 44.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.87E-04, avg # of iterations = 5.8 total cpu time spent up to now is 76.9 secs total energy = -320.41666755 Ry Harris-Foulkes estimate = -320.44027212 Ry estimated scf accuracy < 0.08651848 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.66E-04, avg # of iterations = 1.0 total cpu time spent up to now is 82.8 secs total energy = -320.41124540 Ry Harris-Foulkes estimate = -320.42008620 Ry estimated scf accuracy < 0.02774654 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.34E-05, avg # of iterations = 2.4 total cpu time spent up to now is 90.2 secs total energy = -320.41669868 Ry Harris-Foulkes estimate = -320.41802020 Ry estimated scf accuracy < 0.00298430 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.74E-06, avg # of iterations = 6.3 total cpu time spent up to now is 102.5 secs total energy = -320.41761825 Ry Harris-Foulkes estimate = -320.41777240 Ry estimated scf accuracy < 0.00138175 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.66E-06, avg # of iterations = 1.0 total cpu time spent up to now is 108.7 secs total energy = -320.41767232 Ry Harris-Foulkes estimate = -320.41768097 Ry estimated scf accuracy < 0.00019349 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.72E-07, avg # of iterations = 2.9 total cpu time spent up to now is 116.6 secs total energy = -320.41772491 Ry Harris-Foulkes estimate = -320.41774400 Ry estimated scf accuracy < 0.00004462 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.58E-08, avg # of iterations = 2.0 total cpu time spent up to now is 123.1 secs total energy = -320.41772855 Ry Harris-Foulkes estimate = -320.41772973 Ry estimated scf accuracy < 0.00000539 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 3.0 total cpu time spent up to now is 130.4 secs total energy = -320.41772878 Ry Harris-Foulkes estimate = -320.41772946 Ry estimated scf accuracy < 0.00000153 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.95E-09, avg # of iterations = 3.0 total cpu time spent up to now is 138.0 secs total energy = -320.41772925 Ry Harris-Foulkes estimate = -320.41772921 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-10, avg # of iterations = 3.5 total cpu time spent up to now is 147.0 secs total energy = -320.41772930 Ry Harris-Foulkes estimate = -320.41772931 Ry estimated scf accuracy < 0.00000011 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-10, avg # of iterations = 2.0 total cpu time spent up to now is 153.5 secs total energy = -320.41772932 Ry Harris-Foulkes estimate = -320.41772931 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.66E-11, avg # of iterations = 2.5 total cpu time spent up to now is 159.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6983 PWs) bands (ev): -10.3207 -10.3207 -10.1615 -10.1615 -9.9026 -9.9026 -9.7127 -9.7127 -3.7764 -3.7764 -3.7757 -3.7757 -3.7136 -3.7136 -3.7052 -3.7052 -3.1860 -3.1860 -3.1743 -3.1743 -2.9928 -2.9928 -2.9919 -2.9919 -2.9704 -2.9704 -2.9602 -2.9602 0.0449 0.0449 0.6625 0.6625 1.9704 1.9704 2.7442 2.7442 2.8123 2.8123 3.1111 3.1111 3.1766 3.1766 3.2409 3.2409 3.3079 3.3079 3.4489 3.4489 3.4957 3.4957 3.6327 3.6327 6.3270 6.3270 7.5929 7.5929 8.8413 8.8413 8.8736 8.8736 11.4084 11.4090 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 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 0.1058 ( 7026 PWs) bands (ev): -10.2914 -10.2914 -10.2167 -10.2167 -9.8397 -9.8397 -9.7497 -9.7497 -3.7763 -3.7763 -3.7759 -3.7759 -3.7116 -3.7116 -3.7074 -3.7074 -3.1831 -3.1831 -3.1772 -3.1772 -2.9926 -2.9926 -2.9923 -2.9923 -2.9680 -2.9680 -2.9629 -2.9629 0.1574 0.1574 0.4479 0.4479 2.2773 2.2773 2.6511 2.6511 2.8767 2.8767 3.1364 3.1364 3.1524 3.1524 3.1985 3.1985 3.2453 3.2453 3.2830 3.2830 3.5399 3.5399 3.6056 3.6056 6.6578 6.6578 7.2723 7.2723 8.8776 8.8776 8.8851 8.8851 11.4411 11.4414 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 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 0.1650-0.0000 ( 6993 PWs) bands (ev): -10.2388 -10.2388 -10.0898 -10.0898 -9.8767 -9.8767 -9.7046 -9.7046 -3.7550 -3.7546 -3.7524 -3.7520 -3.6880 -3.6877 -3.6860 -3.6856 -3.1490 -3.1488 -3.1434 -3.1431 -2.9957 -2.9954 -2.9925 -2.9923 -2.9584 -2.9583 -2.9495 -2.9495 0.1097 0.1110 0.5119 0.5140 2.0072 2.0126 2.3034 2.3175 2.4938 2.5224 2.6803 2.6890 2.7168 2.7649 2.9831 3.0247 3.0453 3.0567 3.3207 3.3248 3.3897 3.4085 3.5669 3.5710 7.0584 7.0622 7.7538 7.7594 9.5129 9.5297 9.5713 9.5828 10.8076 10.8226 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 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 0.1650 0.1058 ( 6986 PWs) bands (ev): -10.2118 -10.2118 -10.1425 -10.1425 -9.8183 -9.8183 -9.7374 -9.7374 -3.7543 -3.7541 -3.7529 -3.7527 -3.6874 -3.6873 -3.6864 -3.6862 -3.1475 -3.1474 -3.1447 -3.1445 -2.9949 -2.9948 -2.9933 -2.9933 -2.9560 -2.9559 -2.9515 -2.9515 0.1944 0.1951 0.3917 0.3926 2.0890 2.0921 2.2306 2.2332 2.5882 2.5996 2.6873 2.7089 2.7725 2.7832 2.9527 2.9567 3.0842 3.0973 3.2737 3.2866 3.3962 3.3966 3.4965 3.4993 7.2394 7.2413 7.5848 7.5874 9.5359 9.5442 9.5652 9.5708 10.8654 10.8723 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 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 0.3299-0.0000 ( 6979 PWs) bands (ev): -10.0386 -10.0386 -9.9219 -9.9219 -9.8173 -9.8173 -9.6926 -9.6925 -3.7308 -3.7303 -3.7269 -3.7264 -3.6185 -3.6169 -3.6069 -3.6055 -3.1112 -3.1109 -3.1030 -3.1028 -2.9538 -2.9527 -2.9394 -2.9381 -2.9245 -2.9243 -2.9192 -2.9186 0.1105 0.1181 0.2317 0.2410 1.1902 1.1987 1.4889 1.5213 1.9309 1.9899 2.2115 2.2759 2.4192 2.4936 2.5342 2.6360 2.6598 2.7071 3.1808 3.2307 3.3026 3.3537 3.5641 3.5737 7.4882 7.5037 7.8008 7.8206 9.4197 9.4245 10.1279 10.1307 11.4251 11.4342 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 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 0.3299 0.1058 ( 6978 PWs) bands (ev): -10.0187 -10.0186 -9.9662 -9.9662 -9.7710 -9.7710 -9.7145 -9.7145 -3.7297 -3.7294 -3.7277 -3.7274 -3.6153 -3.6144 -3.6095 -3.6088 -3.1091 -3.1089 -3.1050 -3.1049 -2.9506 -2.9499 -2.9435 -2.9431 -2.9224 -2.9221 -2.9199 -2.9197 0.1377 0.1416 0.1980 0.2023 1.2784 1.2847 1.4472 1.4589 1.9660 1.9867 2.1271 2.1471 2.4157 2.4205 2.4968 2.5019 2.9480 2.9504 3.1815 3.2068 3.3288 3.3530 3.4868 3.4930 7.5612 7.5690 7.7184 7.7277 9.5945 9.6004 9.9496 9.9525 11.3883 11.4013 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 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 0.4949-0.0000 ( 6924 PWs) bands (ev): -9.8427 -9.8427 -9.7752 -9.7743 -9.7740 -9.7731 -9.7056 -9.7056 -3.7262 -3.7262 -3.7233 -3.7233 -3.5498 -3.5474 -3.5416 -3.5393 -3.1142 -3.1135 -3.1070 -3.1063 -2.9009 -2.9000 -2.8962 -2.8951 -2.8443 -2.8427 -2.8321 -2.8304 -0.1292 -0.1267 0.0203 0.0266 0.6269 0.6662 0.8022 0.8480 1.6852 1.7330 1.9413 2.0450 2.0912 2.1927 2.3099 2.3569 2.8670 2.8757 3.1365 3.2044 3.2271 3.3001 3.5346 3.5427 7.1140 7.1251 7.4543 7.4674 9.3921 9.3975 9.8972 9.8994 11.5260 11.5288 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 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 0.4949 0.1058 ( 6942 PWs) bands (ev): -9.8335 -9.8335 -9.8084 -9.8084 -9.7399 -9.7399 -9.7148 -9.7148 -3.7255 -3.7255 -3.7241 -3.7241 -3.5472 -3.5460 -3.5431 -3.5420 -3.1123 -3.1119 -3.1087 -3.1083 -2.8997 -2.8994 -2.8974 -2.8968 -2.8407 -2.8400 -2.8346 -2.8338 -0.0881 -0.0866 -0.0097 -0.0071 0.6483 0.6652 0.7466 0.7640 1.8095 1.8312 1.9491 1.9853 2.1555 2.1860 2.2761 2.2949 2.9320 2.9347 3.1093 3.1232 3.2921 3.3089 3.4505 3.4556 7.2321 7.2372 7.4093 7.4160 9.4782 9.4811 9.7325 9.7332 11.2776 11.2852 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 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 = 0.1429 0.2474-0.0000 ( 6973 PWs) bands (ev): -10.0975 -10.0974 -9.9699 -9.9699 -9.8337 -9.8337 -9.6942 -9.6942 -3.7300 -3.7297 -3.7247 -3.7244 -3.6457 -3.6444 -3.6359 -3.6348 -3.1007 -3.1000 -3.0997 -3.0990 -2.9945 -2.9939 -2.9851 -2.9844 -2.9261 -2.9253 -2.9199 -2.9191 0.1928 0.1954 0.2619 0.2648 1.6622 1.6834 1.7218 1.7340 1.8837 1.9115 2.2046 2.2641 2.4400 2.5284 2.7147 2.7346 2.9902 3.0060 3.0859 3.1109 3.1919 3.2042 3.4921 3.4956 7.7549 7.7601 7.7720 7.7777 10.1790 10.2168 10.4124 10.4235 10.5245 10.5779 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 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 = 0.1429 0.2474 0.1058 ( 6981 PWs) bands (ev): -10.0752 -10.0752 -10.0170 -10.0170 -9.7836 -9.7836 -9.7195 -9.7195 -3.7299 -3.7298 -3.7246 -3.7245 -3.6437 -3.6431 -3.6373 -3.6368 -3.1005 -3.1002 -3.0996 -3.0992 -2.9931 -2.9928 -2.9865 -2.9861 -2.9255 -2.9251 -2.9200 -2.9195 0.2118 0.2129 0.2462 0.2479 1.6789 1.6842 1.7001 1.7103 1.9459 1.9563 2.1109 2.1301 2.5711 2.6111 2.7338 2.7509 2.9408 2.9650 3.0000 3.0265 3.3014 3.3091 3.4654 3.4663 7.7584 7.7614 7.7738 7.7763 10.1773 10.1899 10.3359 10.3430 10.6446 10.6663 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 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 = 0.1429 0.4124-0.0000 ( 6951 PWs) bands (ev): -9.8984 -9.8984 -9.8142 -9.8142 -9.7778 -9.7777 -9.6926 -9.6926 -3.7072 -3.7063 -3.7028 -3.7019 -3.5816 -3.5789 -3.5717 -3.5691 -3.0797 -3.0783 -3.0753 -3.0741 -2.9407 -2.9397 -2.9328 -2.9315 -2.8801 -2.8767 -2.8719 -2.8686 -0.0206 -0.0190 0.1495 0.1519 0.9289 0.9473 1.1498 1.1671 1.5457 1.5671 1.8411 1.8561 2.1772 2.2152 2.2582 2.2758 2.7813 2.8141 3.0324 3.1079 3.1414 3.2247 3.3728 3.4027 7.5522 7.5580 7.8481 7.8539 9.9378 9.9506 10.5000 10.5300 11.1450 11.1565 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 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 = 0.1429 0.4124 0.1058 ( 6974 PWs) bands (ev): -9.8852 -9.8852 -9.8497 -9.8497 -9.7420 -9.7420 -9.7060 -9.7060 -3.7068 -3.7063 -3.7030 -3.7025 -3.5788 -3.5775 -3.5732 -3.5719 -3.0786 -3.0778 -3.0760 -3.0753 -2.9398 -2.9393 -2.9332 -2.9325 -2.8780 -2.8761 -2.8728 -2.8710 0.0164 0.0179 0.1010 0.1030 0.9723 0.9812 1.0773 1.0902 1.6587 1.6803 1.8175 1.8499 2.1625 2.2068 2.2436 2.2877 2.7346 2.8053 2.8940 2.9540 3.2848 3.3025 3.4050 3.4184 7.6320 7.6372 7.7805 7.7859 10.0263 10.0359 10.2960 10.3027 11.2629 11.3046 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 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 = 0.1429 0.5774-0.0000 ( 6954 PWs) bands (ev): -9.7741 -9.7740 -9.7674 -9.7674 -9.7286 -9.7286 -9.7212 -9.7212 -3.6981 -3.6970 -3.6962 -3.6949 -3.5499 -3.5497 -3.5465 -3.5461 -3.0788 -3.0758 -3.0755 -3.0728 -2.9056 -2.9046 -2.9011 -2.9002 -2.8434 -2.8428 -2.8407 -2.8401 -0.0906 -0.0787 -0.0324 -0.0161 0.6769 0.7030 0.8345 0.8608 1.6567 1.6735 1.6991 1.7439 1.8708 1.9341 1.9799 2.0056 2.8290 2.8853 2.9756 3.0474 3.1845 3.2692 3.3067 3.3661 7.4135 7.4175 7.6397 7.6417 9.8969 9.9333 10.2906 10.3443 11.3088 11.4013 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 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 = 0.1429 0.5774 0.1058 ( 6933 PWs) bands (ev): -9.7727 -9.7727 -9.7691 -9.7691 -9.7267 -9.7267 -9.7228 -9.7227 -3.6977 -3.6967 -3.6963 -3.6953 -3.5490 -3.5489 -3.5472 -3.5469 -3.0772 -3.0757 -3.0755 -3.0742 -2.9044 -2.9038 -2.9020 -2.9017 -2.8425 -2.8421 -2.8408 -2.8406 -0.0661 -0.0593 -0.0353 -0.0278 0.6987 0.7096 0.7726 0.7877 1.6131 1.6317 1.6993 1.7168 1.9758 2.0141 2.0548 2.0944 2.8164 2.8800 2.8852 2.9792 3.1982 3.2625 3.3071 3.3483 7.4919 7.4951 7.6055 7.6057 9.9773 10.0006 10.1677 10.1864 11.2301 11.3182 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 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 = 0.2857 0.4949-0.0000 ( 6940 PWs) bands (ev): -9.7675 -9.7675 -9.7385 -9.7384 -9.7335 -9.7334 -9.7060 -9.7059 -3.6543 -3.6542 -3.6474 -3.6471 -3.5800 -3.5776 -3.5768 -3.5741 -3.0213 -3.0191 -3.0162 -3.0137 -2.9287 -2.9269 -2.9236 -2.9219 -2.8810 -2.8798 -2.8753 -2.8742 -0.0188 -0.0152 0.0521 0.0576 0.8987 0.9077 1.1210 1.1414 1.2507 1.2913 1.3676 1.3802 1.7333 1.7621 1.9109 1.9233 2.5283 2.5734 2.9793 2.9955 3.0849 3.0999 3.2988 3.3362 7.7894 7.8052 7.8803 7.8980 10.4538 10.4611 10.6539 10.6819 10.9364 10.9568 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 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 = 0.2857 0.4949 0.1058 ( 6937 PWs) bands (ev): -9.7633 -9.7632 -9.7516 -9.7516 -9.7207 -9.7207 -9.7098 -9.7098 -3.6528 -3.6528 -3.6488 -3.6487 -3.5789 -3.5774 -3.5769 -3.5751 -3.0201 -3.0190 -3.0162 -3.0150 -2.9287 -2.9278 -2.9225 -2.9217 -2.8801 -2.8778 -2.8772 -2.8751 -0.0032 -0.0016 0.0323 0.0352 0.9470 0.9484 1.0970 1.0982 1.2828 1.2939 1.3970 1.4147 1.7054 1.7247 1.8088 1.8179 2.6781 2.7008 2.9409 2.9601 3.1229 3.1449 3.2523 3.2691 7.8002 7.8082 7.8448 7.8534 10.5260 10.5434 10.8044 10.8121 10.8858 10.8904 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 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 the Fermi energy is 4.7111 ev ! total energy = -320.41772933 Ry Harris-Foulkes estimate = -320.41772932 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -123.82062035 Ry hartree contribution = 92.60010490 Ry xc contribution = -80.66376533 Ry ewald contribution = -208.53344854 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file CdBr2.save init_run : 7.31s CPU 22.97s WALL ( 1 calls) electrons : 100.61s CPU 104.55s WALL ( 1 calls) Called by init_run: wfcinit : 2.02s CPU 3.12s WALL ( 1 calls) potinit : 0.99s CPU 3.15s WALL ( 1 calls) Called by electrons: c_bands : 77.78s CPU 78.68s WALL ( 13 calls) sum_band : 15.06s CPU 16.02s WALL ( 13 calls) v_of_rho : 0.78s CPU 1.87s WALL ( 13 calls) v_h : 0.03s CPU 0.03s WALL ( 13 calls) v_xc : 0.74s CPU 1.18s WALL ( 13 calls) newd : 6.79s CPU 7.25s WALL ( 13 calls) mix_rho : 0.87s CPU 1.62s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.20s WALL ( 432 calls) cegterg : 75.11s CPU 75.52s WALL ( 208 calls) Called by sum_band: sum_band:bec : 0.64s CPU 0.72s WALL ( 208 calls) addusdens : 3.38s CPU 3.44s WALL ( 13 calls) Called by *egterg: h_psi : 41.93s CPU 42.95s WALL ( 842 calls) s_psi : 3.13s CPU 3.22s WALL ( 842 calls) g_psi : 0.08s CPU 0.09s WALL ( 618 calls) cdiaghg : 17.98s CPU 18.00s WALL ( 810 calls) cegterg:over : 6.02s CPU 5.86s WALL ( 618 calls) cegterg:upda : 1.38s CPU 1.60s WALL ( 618 calls) cegterg:last : 0.66s CPU 0.74s WALL ( 208 calls) Called by h_psi: h_psi:vloc : 34.98s CPU 35.34s WALL ( 842 calls) h_psi:vnl : 6.87s CPU 7.47s WALL ( 842 calls) add_vuspsi : 2.28s CPU 2.67s WALL ( 842 calls) General routines calbec : 6.24s CPU 6.22s WALL ( 1050 calls) fft : 1.48s CPU 2.96s WALL ( 397 calls) ffts : 0.07s CPU 0.30s WALL ( 104 calls) fftw : 36.35s CPU 37.19s WALL ( 162628 calls) interpolate : 0.37s CPU 0.64s WALL ( 104 calls) Parallel routines fft_scatter : 22.74s CPU 23.18s WALL ( 163129 calls) PWSCF : 1m54.35s CPU 3m 1.31s WALL This run was terminated on: 16:35: 2 27Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=