Program PWSCF v.5.1.1 starts on 19Oct2015 at 22:18:22 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 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 20 17 5 1532 1139 167 Max 21 18 6 1541 1155 183 Sum 1003 817 241 73713 55049 8443 bravais-lattice index = 14 lattice parameter (alat) = 8.0174 a.u. unit-cell volume = 1304.0911 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 224.0000 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)= 8.017351 celldm(2)= 1.000000 celldm(3)= 2.922029 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 2.922029 ) 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 0.342228 ) PseudoPot. # 1 for Cl read from file: /home/autes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 Bi read from file: /home/autes/Pseudo/Bi_MT_PBE.UPF MD5 check sum: b574f8a1102dd4d1778b4090b55884d0 Pseudo is Norm-conserving, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1283 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 3 for Te read from file: /home/autes/Pseudo/Te_MT_PBE.UPF MD5 check sum: 58ccb0a2ae5f507b1c31ab9daa3b9941 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1245 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Bi 5.00 208.98040 Bi( 1.00) Te 6.00 127.60000 Te( 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 ) ( 1.4610145 ) 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 ) ( 1.4610145 ) 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 ) ( 1.4610145 ) 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 ) ( 1.4610145 ) 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 ) ( 1.4610145 ) 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 ) ( 1.4610145 ) 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 0.1140760), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1140760), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1140760), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1140760), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1140760), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1140760), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1140760), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1140760), 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: 73713 G-vectors FFT dimensions: ( 40, 40, 120) Smooth grid: 55049 G-vectors FFT dimensions: ( 36, 36, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 284, 44) NL pseudopotentials 0.29 Mb ( 142, 132) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1539) G-vector shells 0.01 Mb ( 727) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.76 Mb ( 284, 176) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 0.18 Mb ( 132, 2, 44) Arrays for rho mixing 0.59 Mb ( 4800, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 35.99783, renormalised to 36.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 40.8 secs per-process dynamical memory: 35.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 46.9 secs total energy = -124.39378678 Ry Harris-Foulkes estimate = -124.55213306 Ry estimated scf accuracy < 0.37404202 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 2.3 total cpu time spent up to now is 52.1 secs total energy = -124.47765222 Ry Harris-Foulkes estimate = -124.48482213 Ry estimated scf accuracy < 0.03140003 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.72E-05, avg # of iterations = 4.0 total cpu time spent up to now is 56.7 secs total energy = -124.47972538 Ry Harris-Foulkes estimate = -124.48102199 Ry estimated scf accuracy < 0.00939320 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.61E-05, avg # of iterations = 4.4 total cpu time spent up to now is 60.9 secs total energy = -124.48056531 Ry Harris-Foulkes estimate = -124.48044748 Ry estimated scf accuracy < 0.00192367 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.34E-06, avg # of iterations = 7.4 total cpu time spent up to now is 66.4 secs total energy = -124.48074973 Ry Harris-Foulkes estimate = -124.48074344 Ry estimated scf accuracy < 0.00033994 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.44E-07, avg # of iterations = 2.5 total cpu time spent up to now is 70.4 secs total energy = -124.48079323 Ry Harris-Foulkes estimate = -124.48079129 Ry estimated scf accuracy < 0.00001575 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.38E-08, avg # of iterations = 2.2 total cpu time spent up to now is 74.4 secs total energy = -124.48079501 Ry Harris-Foulkes estimate = -124.48079552 Ry estimated scf accuracy < 0.00000371 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-08, avg # of iterations = 2.0 total cpu time spent up to now is 78.6 secs total energy = -124.48079560 Ry Harris-Foulkes estimate = -124.48079575 Ry estimated scf accuracy < 0.00000049 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.37E-09, avg # of iterations = 2.2 total cpu time spent up to now is 82.8 secs total energy = -124.48079570 Ry Harris-Foulkes estimate = -124.48079576 Ry estimated scf accuracy < 0.00000015 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.12E-10, avg # of iterations = 2.0 total cpu time spent up to now is 86.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6873 PWs) bands (ev): -10.4649 -10.4649 -10.4043 -10.4043 -8.0350 -8.0350 -7.8342 -7.8342 -4.2317 -4.2317 -3.9467 -3.9467 1.1549 1.1549 1.6584 1.6584 1.7196 1.7196 1.8881 1.8881 1.8973 1.8973 1.9157 1.9157 2.5051 2.5051 2.9871 2.9871 3.6574 3.6574 3.9262 3.9262 3.9516 3.9516 4.3065 4.3065 4.7809 4.7809 5.0907 5.0907 6.3686 6.3686 6.6082 6.6083 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1141 ( 6860 PWs) bands (ev): -10.4503 -10.4503 -10.4200 -10.4200 -7.9859 -7.9859 -7.8856 -7.8856 -4.1601 -4.1601 -4.0177 -4.0177 1.2719 1.2719 1.5351 1.5351 1.7376 1.7376 1.8013 1.8013 1.8904 1.8904 1.8950 1.8950 2.6921 2.6921 2.9089 2.9089 3.7863 3.7863 3.9323 3.9323 3.9451 3.9451 4.0964 4.0964 4.8951 4.8951 5.0352 5.0352 6.4292 6.4292 6.5482 6.5482 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 6885 PWs) bands (ev): -10.4034 -10.4002 -10.3528 -10.3490 -7.8784 -7.8687 -7.7095 -7.7007 -4.3085 -4.3013 -4.1301 -4.1206 0.9266 0.9969 1.0780 1.2696 1.4094 1.4583 1.5577 1.6228 1.7400 1.7497 1.7862 1.7887 2.3612 2.3890 2.7843 2.8125 3.2339 3.3225 3.4170 3.4211 3.6810 3.7157 4.0683 4.0936 5.2390 5.3959 5.6022 5.6695 6.6593 6.9426 6.9470 7.0973 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1141 ( 6881 PWs) bands (ev): -10.3911 -10.3877 -10.3658 -10.3621 -7.8370 -7.8275 -7.7526 -7.7435 -4.2627 -4.2550 -4.1736 -4.1648 0.9755 1.0041 1.0533 1.1226 1.5039 1.5068 1.5741 1.6057 1.7341 1.7386 1.7713 1.7824 2.4729 2.4732 2.6832 2.7094 3.2563 3.3287 3.3302 3.3732 3.8163 3.8278 3.9911 4.0073 5.3366 5.4725 5.5169 5.6075 6.7286 6.8663 6.9712 7.0418 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 6867 PWs) bands (ev): -10.2582 -10.2537 -10.2300 -10.2250 -7.4203 -7.4052 -7.3396 -7.3263 -4.6439 -4.6340 -4.6326 -4.6240 0.1506 0.1828 0.3343 0.5675 1.0010 1.0356 1.1974 1.2117 1.3759 1.4183 1.5824 1.5915 1.8917 2.1707 2.5405 2.5901 2.7000 2.7235 3.0670 3.0825 3.5240 3.5404 3.6449 3.6804 5.2359 5.7625 6.0315 6.1860 6.8593 7.2347 7.3853 7.6228 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1141 ( 6880 PWs) bands (ev): -10.2513 -10.2466 -10.2372 -10.2323 -7.4002 -7.3855 -7.3598 -7.3461 -4.6417 -4.6368 -4.6307 -4.6264 0.2433 0.2576 0.3306 0.4844 0.9743 0.9948 1.0985 1.1410 1.3900 1.4096 1.4929 1.5070 2.1820 2.3826 2.5439 2.6586 2.7733 2.8142 2.8978 3.0002 3.4765 3.4778 3.5544 3.5576 5.4910 5.8785 5.9453 6.1519 6.9379 7.2000 7.3238 7.5234 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 6887 PWs) bands (ev): -10.1361 -10.1339 -10.1262 -10.1239 -6.8449 -6.8366 -6.8102 -6.8006 -5.2729 -5.2693 -5.2143 -5.2125 -0.3012 -0.2971 -0.0617 0.0787 0.6343 0.7313 0.9077 0.9359 1.1346 1.2256 1.3610 1.3965 2.0337 2.0995 2.3081 2.3540 2.5414 2.5747 2.7781 2.8360 3.0895 3.1054 3.4613 3.4772 5.6103 5.8556 6.1897 6.2322 7.1174 7.2374 7.4425 7.5681 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1141 ( 6884 PWs) bands (ev): -10.1337 -10.1314 -10.1287 -10.1264 -6.8364 -6.8278 -6.8191 -6.8098 -5.2580 -5.2548 -5.2287 -5.2264 -0.2646 -0.2462 -0.1469 -0.0698 0.7745 0.8048 0.9506 0.9622 1.2080 1.2364 1.3309 1.3503 1.9225 1.9731 2.2934 2.3596 2.5979 2.6010 2.7696 2.8013 3.1605 3.1679 3.4075 3.4112 5.7465 5.9500 6.0380 6.1501 7.1893 7.3280 7.3509 7.5040 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 6885 PWs) bands (ev): -10.2995 -10.2950 -10.2649 -10.2598 -7.5673 -7.5528 -7.4582 -7.4452 -4.5116 -4.5013 -4.4787 -4.4667 0.4540 0.4872 0.7407 0.7788 0.8993 0.9261 1.0521 1.1874 1.3980 1.5716 1.6690 1.7316 2.1860 2.3727 2.4399 2.6406 2.8407 2.8527 2.9302 2.9988 3.5007 3.6840 3.7738 3.8263 5.6303 5.9161 6.0256 6.1262 6.8323 7.0642 7.4352 7.4652 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1141 ( 6887 PWs) bands (ev): -10.2910 -10.2864 -10.2737 -10.2687 -7.5403 -7.5261 -7.4857 -7.4723 -4.5031 -4.4928 -4.4861 -4.4749 0.4932 0.4982 0.7177 0.7824 0.8907 0.9006 1.1024 1.1410 1.5096 1.6051 1.6595 1.6618 2.1268 2.1911 2.4407 2.5089 2.8537 2.8561 3.0960 3.1352 3.5827 3.6896 3.7655 3.8076 5.6117 5.7203 6.1285 6.1457 6.8955 7.0009 7.3543 7.3790 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 6865 PWs) bands (ev): -10.1657 -10.1621 -10.1506 -10.1467 -6.9983 -6.9892 -6.9818 -6.9750 -5.0868 -5.0796 -5.0086 -5.0028 -0.0466 -0.0187 0.0705 0.3161 0.5567 0.5656 0.6749 0.7963 1.1587 1.2048 1.3154 1.3865 1.9665 2.1741 2.2978 2.4694 2.5900 2.6203 2.6348 2.7279 3.2065 3.3542 3.5227 3.5406 5.9185 6.2306 6.3050 6.4265 7.0866 7.4440 7.5468 7.6192 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1141 ( 6875 PWs) bands (ev): -10.1621 -10.1587 -10.1540 -10.1504 -6.9959 -6.9912 -6.9802 -6.9768 -5.0681 -5.0613 -5.0282 -5.0222 -0.0491 -0.0108 0.0616 0.1871 0.6531 0.6678 0.7542 0.8720 1.1353 1.1953 1.2801 1.3867 1.8324 1.9608 2.1322 2.1786 2.7086 2.7904 2.8752 2.9554 3.2572 3.3812 3.4542 3.5079 5.8834 6.0219 6.4062 6.4607 7.0674 7.2177 7.6127 7.6697 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 6860 PWs) bands (ev): -10.1042 -10.1034 -10.0969 -10.0961 -6.6034 -6.5998 -6.5311 -6.5267 -5.5363 -5.5349 -5.4654 -5.4647 -0.2747 -0.2745 -0.1180 0.0576 0.5409 0.6319 0.6967 0.7574 0.9279 0.9697 0.9931 1.0951 1.9346 1.9824 2.0996 2.2467 2.6087 2.6129 2.8164 2.9483 3.0799 3.1239 3.2683 3.2888 6.1105 6.2111 6.3899 6.4876 7.1480 7.4116 7.5099 7.6219 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1141 ( 6851 PWs) bands (ev): -10.1030 -10.1024 -10.0980 -10.0974 -6.5867 -6.5830 -6.5498 -6.5457 -5.5179 -5.5166 -5.4813 -5.4804 -0.2509 -0.2147 -0.1750 -0.0550 0.5283 0.5605 0.6917 0.7667 0.9686 1.0127 1.1593 1.2549 1.8581 1.9144 2.1106 2.1472 2.4684 2.5098 2.7897 2.9011 3.1739 3.2034 3.3579 3.3730 6.0398 6.0990 6.4703 6.4906 7.1478 7.3090 7.6589 7.7156 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 6861 PWs) bands (ev): -10.0925 -10.0914 -10.0846 -10.0835 -6.4490 -6.4413 -6.3807 -6.3709 -5.6926 -5.6924 -5.5876 -5.5861 -0.2204 -0.1673 -0.0727 0.2406 0.2735 0.4034 0.4704 0.6325 0.6325 0.8430 1.0950 1.2106 1.5193 1.5362 2.1527 2.2638 2.5167 2.5362 2.7085 2.7885 3.1545 3.2018 3.5336 3.5406 5.9920 6.0477 6.5702 6.9208 7.3482 7.3982 7.8104 7.9002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1141 ( 6847 PWs) bands (ev): -10.0915 -10.0909 -10.0851 -10.0844 -6.4341 -6.4265 -6.3981 -6.3894 -5.6655 -5.6655 -5.6114 -5.6105 -0.1810 -0.1611 0.0441 0.1793 0.2414 0.3479 0.4895 0.6134 0.6957 0.7660 0.9205 0.9944 1.7116 1.7437 2.2883 2.2929 2.5229 2.5775 2.7941 2.8370 3.0886 3.1294 3.3815 3.3861 6.1162 6.1240 6.6653 6.8000 7.2388 7.2739 7.8512 7.8999 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.5434 ev ! total energy = -124.48079573 Ry Harris-Foulkes estimate = -124.48079573 Ry estimated scf accuracy < 7.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -4.90926144 Ry hartree contribution = 16.88912386 Ry xc contribution = -34.18563884 Ry ewald contribution = -102.27501931 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file BiTeCl.save init_run : 3.71s CPU 17.80s WALL ( 1 calls) electrons : 43.26s CPU 46.23s WALL ( 1 calls) Called by init_run: wfcinit : 1.38s CPU 2.89s WALL ( 1 calls) potinit : 0.64s CPU 2.48s WALL ( 1 calls) Called by electrons: c_bands : 35.43s CPU 36.39s WALL ( 10 calls) sum_band : 5.82s CPU 6.14s WALL ( 10 calls) v_of_rho : 0.28s CPU 1.11s WALL ( 11 calls) v_h : 0.04s CPU 0.04s WALL ( 11 calls) v_xc : 0.24s CPU 0.87s WALL ( 11 calls) newd : 1.72s CPU 1.93s WALL ( 11 calls) mix_rho : 0.26s CPU 1.25s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.15s WALL ( 336 calls) cegterg : 33.68s CPU 34.41s WALL ( 160 calls) Called by sum_band: sum_band:bec : 0.21s CPU 0.28s WALL ( 160 calls) addusdens : 0.49s CPU 0.50s WALL ( 10 calls) Called by *egterg: h_psi : 22.46s CPU 23.53s WALL ( 679 calls) s_psi : 1.45s CPU 1.46s WALL ( 679 calls) g_psi : 0.04s CPU 0.05s WALL ( 503 calls) cdiaghg : 5.40s CPU 5.96s WALL ( 663 calls) cegterg:over : 2.25s CPU 2.11s WALL ( 503 calls) cegterg:upda : 0.37s CPU 0.53s WALL ( 503 calls) cegterg:last : 0.19s CPU 0.25s WALL ( 160 calls) Called by h_psi: h_psi:vloc : 18.39s CPU 18.80s WALL ( 679 calls) h_psi:vnl : 4.02s CPU 4.67s WALL ( 679 calls) add_vuspsi : 1.28s CPU 1.48s WALL ( 679 calls) General routines calbec : 3.71s CPU 4.05s WALL ( 839 calls) fft : 0.70s CPU 2.40s WALL ( 325 calls) ffts : 0.06s CPU 0.31s WALL ( 84 calls) fftw : 20.99s CPU 21.44s WALL ( 85724 calls) interpolate : 0.20s CPU 0.47s WALL ( 84 calls) Parallel routines fft_scatter : 14.77s CPU 14.14s WALL ( 86133 calls) PWSCF : 0m52.99s CPU 1m48.61s WALL This run was terminated on: 22:20:10 19Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=