Program PWSCF v.5.1.1 starts on 6Oct2015 at 21:30:40 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 20 6 834 834 123 Max 21 21 8 843 843 134 Sum 1003 1003 295 40315 40315 6171 bravais-lattice index = 14 lattice parameter (alat) = 8.1999 a.u. unit-cell volume = 754.2070 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 54.0000 Ry charge density cutoff = 216.0000 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)= 8.199899 celldm(2)= 1.000000 celldm(3)= 1.579554 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 1.579554 ) 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 0.633090 ) PseudoPot. # 1 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. # 2 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 PseudoPot. # 3 for I read from file: /home/autes/Pseudo/I_MT_PBE_v_3_oleg_edit.UPF MD5 check sum: 1ab4f4b5fa7db8de97d041ab18f0a614 Pseudo is Norm-conserving, Zval = 7.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Using radial grid of 1247 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential Bi 5.00 208.98040 Bi( 1.00) Te 6.00 127.60000 Te( 1.00) I 7.00 126.90450 I( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 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 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1582725), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3165451), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1582725), wk = 0.0306122 k( 6) = ( 0.0000000 0.1649572 -0.3165451), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1582725), wk = 0.0306122 k( 9) = ( 0.0000000 0.3299144 -0.3165451), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1582725), wk = 0.0306122 k( 12) = ( 0.0000000 0.4948717 -0.3165451), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1582725), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3165451), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1582725), wk = 0.0612245 k( 18) = ( 0.1428571 0.4123930 -0.3165451), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1582725), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3165451), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1582725), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3165451), wk = 0.0306122 k( 25) = ( 0.0000000 -0.1649572 0.1582725), wk = 0.0306122 k( 26) = ( 0.0000000 -0.3299144 0.1582725), wk = 0.0306122 k( 27) = ( 0.0000000 -0.4948717 0.1582725), wk = 0.0306122 k( 28) = ( -0.1428571 -0.4123930 0.1582725), wk = 0.0612245 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0306122 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0306122 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0306122 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0306122 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0306122 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0306122 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0612245 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0306122 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0612245 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0612245 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0612245 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0306122 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0612245 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0306122 k( 25) = ( 0.0000000 -0.1428571 0.2500000), wk = 0.0306122 k( 26) = ( 0.0000000 -0.2857143 0.2500000), wk = 0.0306122 k( 27) = ( 0.0000000 -0.4285714 0.2500000), wk = 0.0306122 k( 28) = ( -0.1428571 -0.2857143 0.2500000), wk = 0.0612245 Dense grid: 40315 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 216, 26) NL pseudopotentials 0.08 Mb ( 108, 48) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 841) G-vector shells 0.00 Mb ( 413) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.34 Mb ( 216, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.04 Mb ( 48, 2, 26) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 17.99884, renormalised to 18.00000 Starting wfc are 24 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 39.2 secs per-process dynamical memory: 19.2 Mb Self-consistent Calculation iteration # 1 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.26E-04, avg # of iterations = 1.5 total cpu time spent up to now is 46.9 secs total energy = -50.51840663 Ry Harris-Foulkes estimate = -50.57719427 Ry estimated scf accuracy < 0.14071092 Ry iteration # 2 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.82E-04, avg # of iterations = 2.6 total cpu time spent up to now is 49.9 secs total energy = -50.54529553 Ry Harris-Foulkes estimate = -50.55738258 Ry estimated scf accuracy < 0.04152643 Ry iteration # 3 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.31E-04, avg # of iterations = 1.6 total cpu time spent up to now is 52.3 secs total energy = -50.54994973 Ry Harris-Foulkes estimate = -50.55109233 Ry estimated scf accuracy < 0.00510727 Ry iteration # 4 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.84E-05, avg # of iterations = 3.3 total cpu time spent up to now is 55.7 secs total energy = -50.55067880 Ry Harris-Foulkes estimate = -50.55068595 Ry estimated scf accuracy < 0.00078352 Ry iteration # 5 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.35E-06, avg # of iterations = 2.1 total cpu time spent up to now is 60.0 secs total energy = -50.55070032 Ry Harris-Foulkes estimate = -50.55070690 Ry estimated scf accuracy < 0.00025237 Ry iteration # 6 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.40E-06, avg # of iterations = 2.2 total cpu time spent up to now is 63.3 secs total energy = -50.55072112 Ry Harris-Foulkes estimate = -50.55073701 Ry estimated scf accuracy < 0.00003616 Ry iteration # 7 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.01E-07, avg # of iterations = 2.0 total cpu time spent up to now is 65.9 secs total energy = -50.55072981 Ry Harris-Foulkes estimate = -50.55073428 Ry estimated scf accuracy < 0.00001000 Ry iteration # 8 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.55E-08, avg # of iterations = 2.0 total cpu time spent up to now is 68.2 secs total energy = -50.55073164 Ry Harris-Foulkes estimate = -50.55073183 Ry estimated scf accuracy < 0.00000067 Ry iteration # 9 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.75E-09, avg # of iterations = 2.0 total cpu time spent up to now is 70.5 secs total energy = -50.55073174 Ry Harris-Foulkes estimate = -50.55073176 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.73E-10, avg # of iterations = 2.9 total cpu time spent up to now is 73.4 secs total energy = -50.55073175 Ry Harris-Foulkes estimate = -50.55073177 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.27E-10, avg # of iterations = 2.0 total cpu time spent up to now is 76.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5107 PWs) bands (ev): -9.1018 -9.1018 -6.4049 -6.4049 -4.2092 -4.2092 1.6289 1.6289 2.5738 2.5738 2.8012 2.8012 3.1788 3.1788 4.1827 4.1827 4.6357 4.6357 5.3112 5.3112 6.8832 6.8832 7.2541 7.2541 10.4466 10.4467 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1583 ( 5082 PWs) bands (ev): -9.0721 -9.0721 -6.5695 -6.5695 -3.9661 -3.9661 1.4235 1.4235 2.3776 2.3776 2.7955 2.7956 3.3963 3.3963 4.4060 4.4060 4.7054 4.7059 5.1521 5.1521 6.6500 6.6500 7.0744 7.0748 10.2416 10.2416 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3165 ( 5070 PWs) bands (ev): -9.0406 -9.0406 -6.7155 -6.7155 -3.7340 -3.7340 1.1960 1.1960 2.2791 2.2791 2.7901 2.7901 3.5613 3.5613 4.6541 4.6541 4.7826 4.7826 4.9646 4.9646 6.4141 6.4141 6.8983 6.8983 9.9597 9.9597 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 0.9988 0.9988 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 5073 PWs) bands (ev): -8.9735 -8.9671 -6.3345 -6.3310 -4.2874 -4.2684 0.9996 1.2106 1.7251 1.9863 2.5052 2.5400 3.5839 3.5914 4.1946 4.2131 4.4290 4.4769 5.5064 5.5657 6.8998 6.9411 7.2599 7.2845 10.1564 10.2135 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1583 ( 5070 PWs) bands (ev): -8.9466 -8.9399 -6.4781 -6.4735 -4.1075 -4.0884 1.0577 1.2678 1.8767 2.0711 2.5166 2.5684 3.1652 3.1827 3.9160 3.9596 4.2539 4.3286 5.7820 6.0083 7.0104 7.2160 7.3789 7.4491 10.3985 10.4398 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3165 ( 5090 PWs) bands (ev): -8.9178 -8.9107 -6.6122 -6.6067 -3.9225 -3.9029 1.0337 1.2731 1.8039 2.0819 2.3218 2.3831 3.1678 3.3298 3.8150 3.9302 4.3972 4.4544 5.6689 5.8717 6.9958 7.1147 7.4559 7.4609 10.1055 10.1246 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 5041 PWs) bands (ev): -8.6309 -8.6205 -6.1766 -6.1714 -4.5403 -4.5125 0.3533 0.4469 1.1415 1.1456 1.9167 1.9359 3.1649 3.2984 3.7532 3.8067 4.3804 4.3858 5.7301 5.9564 7.0494 7.1370 7.6626 7.6736 9.1813 9.1885 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1583 ( 5063 PWs) bands (ev): -8.6134 -8.6026 -6.2418 -6.2352 -4.5192 -4.4925 0.6358 0.7381 1.2797 1.3957 1.9771 2.0998 2.5966 2.8375 3.2249 3.3124 4.0035 4.0140 6.2519 6.4407 7.5909 7.6726 8.1756 8.1767 9.7270 9.7450 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3165 ( 5080 PWs) bands (ev): -8.5920 -8.5808 -6.3431 -6.3350 -4.4083 -4.3823 0.5153 0.6284 1.2717 1.2994 2.1141 2.1213 2.6623 2.9693 3.3487 3.4964 3.9210 3.9641 6.2141 6.4228 7.4449 7.6243 7.8361 7.9067 9.5280 9.5438 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 5042 PWs) bands (ev): -8.2723 -8.2660 -6.0802 -6.0768 -4.8335 -4.8200 0.1831 0.1876 0.6639 0.7413 1.5791 1.6201 2.3485 2.4021 3.6762 3.6955 4.2790 4.2801 5.7963 5.8656 7.1171 7.1302 8.2795 8.2862 8.6218 8.6219 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1583 ( 5045 PWs) bands (ev): -8.2675 -8.2611 -6.0441 -6.0405 -4.9196 -4.9060 0.1148 0.1344 0.8901 0.9641 1.7357 1.7872 2.4828 2.5333 3.2096 3.2382 3.8859 3.8909 6.2568 6.3472 7.5378 7.5670 7.9851 8.0073 9.0766 9.0879 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3165 ( 5028 PWs) bands (ev): -8.2587 -8.2523 -6.0643 -6.0604 -4.9100 -4.8971 -0.1480 -0.1287 1.0456 1.0929 1.9586 1.9670 2.5346 2.6529 3.4206 3.4587 3.7170 3.7475 6.2623 6.3958 7.0444 7.1391 7.9631 7.9755 9.2934 9.2982 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 5051 PWs) bands (ev): -8.7356 -8.7255 -6.2160 -6.2110 -4.4594 -4.4309 0.5392 0.6882 1.1222 1.1793 2.1724 2.3120 3.3132 3.4538 3.7745 3.8801 4.1641 4.2946 5.9448 6.0912 7.0374 7.1193 7.5269 7.5307 9.9106 9.9313 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1583 ( 5066 PWs) bands (ev): -8.7137 -8.7032 -6.3241 -6.3174 -4.3535 -4.3258 0.6433 0.8321 1.2053 1.2820 1.9933 2.1794 2.9932 3.2776 3.6940 3.8921 4.1312 4.2699 5.9432 6.0945 7.2555 7.3438 7.6243 7.7913 9.8396 9.8586 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.3165 ( 5066 PWs) bands (ev): -8.6908 -8.6798 -6.4237 -6.4157 -4.2570 -4.2298 0.7671 1.0612 1.2158 1.4543 1.7699 2.0355 2.8772 3.1854 3.3281 3.5421 4.3198 4.3882 5.9260 6.0384 7.5150 7.6914 7.7733 7.9925 9.8475 9.8809 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 5043 PWs) bands (ev): -8.3702 -8.3582 -6.0673 -6.0610 -4.7912 -4.7634 0.2777 0.3589 0.6549 0.7440 1.6494 1.7365 2.6219 2.8292 3.3156 3.4663 3.8434 3.9304 6.3636 6.5156 7.4266 7.5350 7.9622 8.0172 9.3454 9.3621 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1583 ( 5046 PWs) bands (ev): -8.3601 -8.3478 -6.0824 -6.0754 -4.8132 -4.7862 0.3771 0.5104 0.6334 0.7613 1.6051 1.7981 2.4040 2.6741 3.3715 3.4896 3.9278 4.0154 6.2253 6.3369 7.5321 7.6237 8.2135 8.2572 9.7318 9.7505 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3165 ( 5062 PWs) bands (ev): -8.3472 -8.3347 -6.1355 -6.1274 -4.7660 -4.7401 0.1740 0.2567 0.7603 0.8909 1.4355 1.6128 2.9776 3.1285 3.4124 3.5128 4.0021 4.0657 6.1042 6.2744 7.3276 7.4112 7.7961 7.8654 9.7276 9.7672 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 5030 PWs) bands (ev): -8.1672 -8.1565 -6.0077 -5.9994 -4.9884 -4.9698 0.2404 0.2662 0.5978 0.7141 1.3507 1.4425 2.2449 2.3875 3.1748 3.2156 3.7544 3.8207 6.4512 6.6251 7.4394 7.5980 8.3960 8.4354 9.1053 9.1375 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1583 ( 5050 PWs) bands (ev): -8.1638 -8.1530 -5.9860 -5.9778 -5.0226 -5.0043 0.0187 0.0361 0.5838 0.7094 1.3647 1.5063 2.6640 2.8688 3.0931 3.2030 3.9990 4.0362 6.2409 6.3306 7.4655 7.5218 7.8997 7.9251 9.3218 9.3466 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.3165 ( 5056 PWs) bands (ev): -8.1603 -8.1495 -5.9628 -5.9547 -5.0582 -5.0401 -0.1519 -0.1401 0.6024 0.7498 1.2684 1.4430 3.1217 3.2776 3.4784 3.6805 3.7762 3.8428 6.1147 6.2401 7.0094 7.0735 7.6894 7.8582 9.7112 9.7628 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 5076 PWs) bands (ev): -8.1284 -8.1121 -5.9132 -5.9015 -5.1227 -5.0948 0.3371 0.4142 0.5594 0.6888 1.3098 1.3418 2.2582 2.5056 2.6986 2.8881 3.2973 3.3895 6.9894 7.2452 8.1034 8.2565 8.2973 8.3891 10.2386 10.3455 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1583 ( 5044 PWs) bands (ev): -8.1249 -8.1086 -5.9106 -5.8989 -5.1197 -5.0922 0.1314 0.2017 0.4392 0.5873 1.0420 1.1120 2.6820 2.8263 3.2891 3.4048 3.7320 3.7872 6.4218 6.5896 7.5214 7.5884 8.0921 8.1170 10.4123 10.4733 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.3165 ( 5038 PWs) bands (ev): -8.1214 -8.1051 -5.9079 -5.8962 -5.1166 -5.0896 0.0082 0.0988 0.2571 0.4289 0.8571 0.9382 3.3260 3.5176 3.6713 3.7578 4.1323 4.1530 5.8891 5.9903 7.0124 7.0447 7.5611 7.6079 10.6870 10.7046 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1650 0.1583 ( 5070 PWs) bands (ev): -8.9462 -8.9394 -6.4837 -6.4791 -4.0891 -4.0699 0.9758 1.2121 1.6637 1.9856 2.3403 2.4467 3.5445 3.7023 4.0065 4.1408 4.6264 4.6563 5.3978 5.4644 6.8080 6.8565 7.3309 7.3526 9.8478 9.8795 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3299 0.1583 ( 5063 PWs) bands (ev): -8.6102 -8.5995 -6.2821 -6.2753 -4.4235 -4.3964 0.2738 0.3732 1.0793 1.1054 1.9413 1.9462 3.3459 3.5265 3.9400 3.9420 4.2753 4.2763 5.6623 5.9155 6.8625 7.0327 7.4240 7.4660 9.0947 9.1047 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4949 0.1583 ( 5045 PWs) bands (ev): -8.2636 -8.2573 -6.0989 -6.0952 -4.8256 -4.8128 -0.1053 -0.0916 0.7999 0.8414 1.6922 1.7009 2.8608 2.9909 3.5101 3.5700 3.9803 3.9960 6.0633 6.1349 7.1172 7.2161 7.5304 7.5628 8.8517 8.8627 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.4124 0.1583 ( 5046 PWs) bands (ev): -8.3575 -8.3452 -6.1199 -6.1125 -4.7442 -4.7174 0.0792 0.1437 0.7869 0.9043 1.4842 1.6135 2.8059 2.9212 3.6215 3.7396 4.1227 4.1614 6.0008 6.1395 7.1181 7.2275 7.8458 7.9085 9.3745 9.3929 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.8736 ev ! total energy = -50.55073176 Ry Harris-Foulkes estimate = -50.55073176 Ry estimated scf accuracy < 8.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 3.92839181 Ry hartree contribution = 4.62358496 Ry xc contribution = -10.76783833 Ry ewald contribution = -48.33487001 Ry smearing contrib. (-TS) = -0.00000020 Ry convergence has been achieved in 11 iterations Writing output data file BiTeI.save init_run : 4.30s CPU 17.11s WALL ( 1 calls) electrons : 34.61s CPU 37.01s WALL ( 1 calls) Called by init_run: wfcinit : 0.91s CPU 2.95s WALL ( 1 calls) potinit : 0.43s CPU 2.02s WALL ( 1 calls) Called by electrons: c_bands : 29.31s CPU 29.96s WALL ( 12 calls) sum_band : 4.73s CPU 5.03s WALL ( 12 calls) v_of_rho : 0.39s CPU 1.42s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.37s CPU 0.68s WALL ( 12 calls) mix_rho : 0.28s CPU 1.19s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.29s WALL ( 700 calls) cegterg : 28.22s CPU 28.66s WALL ( 336 calls) Called by sum_band: Called by *egterg: h_psi : 21.42s CPU 23.08s WALL ( 1222 calls) g_psi : 0.02s CPU 0.04s WALL ( 858 calls) cdiaghg : 3.45s CPU 3.31s WALL ( 1166 calls) cegterg:over : 1.60s CPU 1.47s WALL ( 858 calls) cegterg:upda : 0.07s CPU 0.28s WALL ( 858 calls) cegterg:last : 0.04s CPU 0.15s WALL ( 336 calls) Called by h_psi: h_psi:vloc : 19.79s CPU 20.36s WALL ( 1222 calls) h_psi:vnl : 1.61s CPU 2.64s WALL ( 1222 calls) add_vuspsi : 0.20s CPU 0.47s WALL ( 1222 calls) General routines calbec : 1.40s CPU 2.10s WALL ( 1222 calls) fft : 0.30s CPU 1.49s WALL ( 205 calls) fftw : 23.38s CPU 23.78s WALL ( 101948 calls) Parallel routines fft_scatter : 16.18s CPU 16.52s WALL ( 102153 calls) PWSCF : 0m43.84s CPU 1m19.22s WALL This run was terminated on: 21:31:59 6Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=