Program PWSCF v.5.1.1 starts on 5Oct2015 at 15:38:36 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 6 836 836 123 Max 21 21 8 845 845 134 Sum 1003 1003 295 40399 40399 6171 bravais-lattice index = 14 lattice parameter (alat) = 8.2127 a.u. unit-cell volume = 754.4754 (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)= 8.212749 celldm(2)= 1.000000 celldm(3)= 1.572711 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 1.572711 ) 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 0.635845 ) 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 0.1589612), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3179225), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1589612), wk = 0.0306122 k( 6) = ( 0.0000000 0.1649572 -0.3179225), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1589612), wk = 0.0306122 k( 9) = ( 0.0000000 0.3299144 -0.3179225), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1589612), wk = 0.0306122 k( 12) = ( 0.0000000 0.4948717 -0.3179225), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1589612), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3179225), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1589612), wk = 0.0612245 k( 18) = ( 0.1428571 0.4123930 -0.3179225), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1589612), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3179225), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1589612), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3179225), wk = 0.0306122 k( 25) = ( 0.0000000 -0.1649572 0.1589612), wk = 0.0306122 k( 26) = ( 0.0000000 -0.3299144 0.1589612), wk = 0.0306122 k( 27) = ( 0.0000000 -0.4948717 0.1589612), wk = 0.0306122 k( 28) = ( -0.1428571 -0.4123930 0.1589612), 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: 40399 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 218, 26) NL pseudopotentials 0.08 Mb ( 109, 48) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 843) G-vector shells 0.00 Mb ( 432) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.35 Mb ( 218, 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 73.6 secs per-process dynamical memory: 19.4 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 total cpu time spent up to now is 83.5 secs total energy = -50.35543490 Ry Harris-Foulkes estimate = -50.46727568 Ry estimated scf accuracy < 0.24998820 Ry iteration # 2 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.39E-03, avg # of iterations = 2.6 total cpu time spent up to now is 86.5 secs total energy = -50.39736308 Ry Harris-Foulkes estimate = -50.47112486 Ry estimated scf accuracy < 0.31009301 Ry iteration # 3 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.39E-03, avg # of iterations = 1.0 total cpu time spent up to now is 88.9 secs total energy = -50.43486746 Ry Harris-Foulkes estimate = -50.43566915 Ry estimated scf accuracy < 0.00452151 Ry iteration # 4 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.51E-05, avg # of iterations = 4.7 total cpu time spent up to now is 92.1 secs total energy = -50.43571571 Ry Harris-Foulkes estimate = -50.43569472 Ry estimated scf accuracy < 0.00054306 Ry iteration # 5 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.02E-06, avg # of iterations = 2.6 total cpu time spent up to now is 94.4 secs total energy = -50.43578651 Ry Harris-Foulkes estimate = -50.43575499 Ry estimated scf accuracy < 0.00016723 Ry iteration # 6 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.29E-07, avg # of iterations = 1.3 total cpu time spent up to now is 96.6 secs total energy = -50.43579953 Ry Harris-Foulkes estimate = -50.43580846 Ry estimated scf accuracy < 0.00004286 Ry iteration # 7 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.38E-07, avg # of iterations = 1.0 total cpu time spent up to now is 98.6 secs total energy = -50.43580225 Ry Harris-Foulkes estimate = -50.43580375 Ry estimated scf accuracy < 0.00000462 Ry iteration # 8 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.57E-08, avg # of iterations = 2.0 total cpu time spent up to now is 101.3 secs total energy = -50.43580302 Ry Harris-Foulkes estimate = -50.43580400 Ry estimated scf accuracy < 0.00000217 Ry iteration # 9 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.21E-08, avg # of iterations = 2.0 total cpu time spent up to now is 103.7 secs total energy = -50.43580344 Ry Harris-Foulkes estimate = -50.43580346 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.87E-10, avg # of iterations = 2.0 total cpu time spent up to now is 106.2 secs total energy = -50.43580346 Ry Harris-Foulkes estimate = -50.43580347 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.67E-10, avg # of iterations = 1.5 total cpu time spent up to now is 108.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5095 PWs) bands (ev): -9.4840 -9.4840 -5.3247 -5.3247 -4.9904 -4.9904 1.2282 1.2282 2.2448 2.2448 2.4167 2.4167 2.9705 2.9705 4.5643 4.5643 5.2117 5.2117 5.4030 5.4030 7.4213 7.4213 7.4870 7.4870 10.0862 10.0862 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 0.4162 0.4162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1590 ( 5070 PWs) bands (ev): -9.4647 -9.4647 -5.8041 -5.8041 -4.4169 -4.4169 1.0729 1.0729 2.0238 2.0238 2.2425 2.2426 3.5610 3.5610 4.7202 4.7202 5.1735 5.1735 5.3182 5.3193 6.8321 6.8321 7.1620 7.1639 9.9690 9.9690 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 0.9220 0.9220 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3179 ( 5094 PWs) bands (ev): -9.4447 -9.4447 -6.0428 -6.0428 -4.0742 -4.0742 0.8742 0.8742 1.8609 1.8609 2.2403 2.2403 4.2418 4.2418 4.4103 4.4103 5.2828 5.2828 5.4519 5.4519 6.1606 6.1606 6.8967 6.8967 9.7904 9.7905 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 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 5063 PWs) bands (ev): -9.3745 -9.3700 -5.2557 -5.2486 -5.0220 -5.0167 0.7945 0.8311 1.4920 1.5854 2.0778 2.0787 3.6659 3.7378 4.7819 4.8243 4.9277 5.0101 5.3456 5.5097 6.5204 6.8738 7.2836 7.2846 9.9394 10.0157 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 0.1590 ( 5065 PWs) bands (ev): -9.3571 -9.3524 -5.7145 -5.7119 -4.4949 -4.4946 0.7687 0.8308 1.4431 1.5877 1.9129 1.9506 3.8539 3.8677 4.6729 4.6992 4.9116 5.1512 5.4300 5.4962 6.4109 6.5601 7.1020 7.2052 9.7287 9.7405 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 0.9839 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3179 ( 5086 PWs) bands (ev): -9.3394 -9.3346 -5.9255 -5.9229 -4.2323 -4.2312 0.7600 0.8755 1.5363 1.7271 1.9085 1.9431 3.3046 3.5283 4.2249 4.4584 5.0430 5.0458 5.6905 5.7299 6.6988 6.8608 7.1569 7.1785 9.9689 9.9911 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): -9.0906 -9.0838 -5.2783 -5.2668 -4.9588 -4.9512 0.1611 0.2034 0.8062 0.8990 1.5273 1.5459 3.5009 3.5994 4.3070 4.3304 5.1588 5.1995 5.4673 5.5433 6.4189 6.6346 6.9230 6.9385 9.0605 9.0766 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 0.9721 0.6364 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1590 ( 5070 PWs) bands (ev): -9.0783 -9.0715 -5.5540 -5.5486 -4.6546 -4.6536 0.1281 0.1683 0.7261 0.8126 1.5043 1.5213 3.8382 3.8693 4.6529 4.8365 4.9868 4.9872 5.3167 5.3622 6.0054 6.2931 6.7668 6.8170 9.0125 9.0335 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 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3179 ( 5076 PWs) bands (ev): -9.0676 -9.0605 -5.6287 -5.6235 -4.6286 -4.6273 0.3137 0.4143 0.9334 1.0567 1.6533 1.6551 2.9133 3.0920 3.8056 3.9153 4.6113 4.6167 6.0807 6.1077 6.9398 7.0670 7.5297 7.5378 9.4023 9.4481 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 ( 5054 PWs) bands (ev): -8.8109 -8.8072 -5.4967 -5.4923 -4.7707 -4.7691 -0.0992 -0.0530 0.4236 0.5021 1.2257 1.2394 2.5709 2.5771 4.4954 4.5757 4.9331 5.0073 5.2866 5.3106 6.3333 6.3357 7.5781 7.6147 8.5386 8.5407 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 0.0029 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1590 ( 5048 PWs) bands (ev): -8.8058 -8.8022 -5.5075 -5.5043 -4.7674 -4.7671 -0.3273 -0.3062 0.5212 0.5751 1.2883 1.2978 3.1528 3.1664 4.1497 4.2173 4.7677 4.7706 5.5316 5.6800 6.3371 6.4457 7.0834 7.0851 8.7208 8.7512 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 0.4949-0.3179 ( 5028 PWs) bands (ev): -8.8025 -8.7988 -5.3768 -5.3715 -4.9629 -4.9614 -0.3501 -0.3351 0.7712 0.7939 1.4990 1.5000 2.7760 2.7979 4.0295 4.0973 4.4671 4.4763 5.5168 5.6253 6.6826 6.6917 7.8352 7.8399 9.1776 9.2036 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 ( 5057 PWs) bands (ev): -9.1758 -9.1690 -5.2045 -5.1859 -5.0440 -5.0288 0.3630 0.4127 0.8133 0.8918 1.7700 1.8524 3.6382 3.7822 4.2288 4.4319 5.0408 5.1136 5.4842 5.7425 6.1540 6.4322 7.1257 7.3462 9.8479 9.9773 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 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1590 ( 5060 PWs) bands (ev): -9.1624 -9.1555 -5.5451 -5.5399 -4.6846 -4.6835 0.4528 0.5482 0.8876 1.0183 1.6245 1.7534 3.3279 3.4783 4.1413 4.3436 4.8076 4.9759 5.6345 5.8462 6.6358 6.9469 7.1581 7.2495 9.9093 10.0170 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 0.2474-0.3179 ( 5058 PWs) bands (ev): -9.1487 -9.1417 -5.7161 -5.7114 -4.5088 -4.5075 0.5417 0.6932 1.0516 1.2028 1.4300 1.5964 3.0792 3.2211 3.9000 4.0031 5.0435 5.1770 5.5835 5.6312 6.9593 7.2858 7.3245 7.5010 9.8847 9.9414 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 0.9011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 5044 PWs) bands (ev): -8.8832 -8.8762 -5.3545 -5.3437 -4.9100 -4.9045 0.0319 0.1066 0.3932 0.5073 1.2734 1.3936 2.9335 3.0446 3.8432 3.9376 4.4528 4.5229 5.9396 6.1340 6.6575 6.9600 7.2683 7.3470 9.3569 9.5050 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 0.1590 ( 5053 PWs) bands (ev): -8.8760 -8.8689 -5.4497 -5.4416 -4.8131 -4.8101 -0.1086 -0.0713 0.4911 0.6400 1.0993 1.2767 3.1655 3.1893 4.4186 4.4612 4.7627 4.8763 5.3283 5.6695 6.0119 6.4444 7.1730 7.4231 9.4041 9.5631 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3179 ( 5068 PWs) bands (ev): -8.8700 -8.8628 -5.4287 -5.4196 -4.8786 -4.8750 -0.0078 0.0427 0.5440 0.6508 1.0892 1.2240 3.2252 3.3320 3.9638 4.0582 4.6120 4.7551 5.6495 5.8598 6.4026 6.7449 7.2790 7.5482 9.6231 9.6929 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 ( 5038 PWs) bands (ev): -8.7295 -8.7242 -5.4760 -5.4682 -4.8325 -4.8302 -0.0527 -0.0028 0.3846 0.5077 0.9635 1.1388 2.5124 2.5388 3.6611 3.7245 4.2906 4.3688 6.0894 6.2599 6.6142 6.9396 7.6435 7.7708 9.1517 9.3384 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 0.1590 ( 5056 PWs) bands (ev): -8.7271 -8.7218 -5.4178 -5.4087 -4.9072 -4.9030 -0.2264 -0.1857 0.3723 0.4694 1.0112 1.1410 2.9760 3.0133 3.5877 3.6331 4.8999 4.9626 5.4788 5.5769 6.6312 6.8076 7.3366 7.5827 9.2675 9.3995 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 0.5774-0.3179 ( 5052 PWs) bands (ev): -8.7247 -8.7194 -5.3366 -5.3238 -5.0071 -4.9986 -0.3744 -0.3438 0.4165 0.4929 0.9595 1.0653 3.3096 3.4706 4.1354 4.3306 4.6706 4.7692 5.2400 5.3633 6.1653 6.4058 7.2063 7.5728 9.5265 9.5722 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 0.0820 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 5068 PWs) bands (ev): -8.6972 -8.6892 -5.3612 -5.3439 -4.9854 -4.9766 0.0461 0.1422 0.3914 0.4876 0.8587 1.0364 2.5882 2.8100 3.1377 3.2788 3.6541 3.7416 6.7005 6.8839 7.0739 7.4717 7.6301 7.7460 10.5554 10.6561 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 0.1590 ( 5052 PWs) bands (ev): -8.6949 -8.6870 -5.3433 -5.3247 -4.9959 -4.9849 -0.0983 0.0006 0.2292 0.3920 0.6613 0.8070 3.0279 3.1586 3.7989 3.9341 4.1885 4.2680 5.9129 6.0818 6.5642 6.9318 7.2831 7.4581 10.6105 10.7132 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 0.4949-0.3179 ( 5034 PWs) bands (ev): -8.6926 -8.6847 -5.3239 -5.3036 -5.0082 -4.9947 -0.1927 -0.0545 0.0410 0.2303 0.5237 0.6078 3.8992 3.9421 4.5756 4.6905 4.7610 4.7799 4.9780 5.3781 5.7952 6.3342 6.5869 6.6270 10.5905 10.6091 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1650 0.1590 ( 5065 PWs) bands (ev): -9.3574 -9.3527 -5.6989 -5.6962 -4.5252 -4.5248 0.7912 0.8737 1.5846 1.6871 2.1206 2.1474 3.1772 3.3213 4.3473 4.5195 4.8665 4.8787 5.8004 5.9271 6.6379 6.9063 7.4512 7.4873 10.2311 10.3223 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 0.1590 ( 5070 PWs) bands (ev): -9.0800 -9.0731 -5.4154 -5.4083 -4.8633 -4.8621 0.3582 0.4615 1.0182 1.1403 1.7235 1.7280 2.6534 2.8807 3.5416 3.7086 4.6935 4.6976 6.1553 6.1854 7.2710 7.3588 7.6520 7.6950 9.5220 9.5685 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 0.1590 ( 5048 PWs) bands (ev): -8.8076 -8.8038 -5.3598 -5.3519 -4.9742 -4.9700 -0.1241 -0.1001 0.6749 0.6996 1.3730 1.3781 2.6469 2.6955 3.5647 3.6135 4.5942 4.6129 5.9457 6.0652 7.0208 7.0427 7.5435 7.5783 8.8939 8.9232 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 0.1590 ( 5053 PWs) bands (ev): -8.8772 -8.8701 -5.3105 -5.2962 -5.0008 -4.9921 0.1332 0.2156 0.4573 0.5461 1.2836 1.3913 2.7164 2.8462 3.7151 3.8489 4.7861 4.8971 5.5240 5.6756 6.9346 7.2781 7.5861 7.7015 9.5904 9.6531 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 5.2071 ev ! total energy = -50.43580347 Ry Harris-Foulkes estimate = -50.43580347 Ry estimated scf accuracy < 8.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 3.06537098 Ry hartree contribution = 5.04110863 Ry xc contribution = -10.67383436 Ry ewald contribution = -47.86838965 Ry smearing contrib. (-TS) = -0.00005907 Ry convergence has been achieved in 11 iterations Writing output data file BiTeI.save init_run : 2.94s CPU 22.23s WALL ( 1 calls) electrons : 31.68s CPU 35.28s WALL ( 1 calls) Called by init_run: wfcinit : 1.45s CPU 8.17s WALL ( 1 calls) potinit : 0.26s CPU 2.85s WALL ( 1 calls) Called by electrons: c_bands : 24.09s CPU 24.50s WALL ( 11 calls) sum_band : 3.85s CPU 4.34s WALL ( 11 calls) v_of_rho : 0.14s CPU 1.89s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.13s CPU 1.24s WALL ( 12 calls) mix_rho : 0.19s CPU 1.73s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.28s WALL ( 644 calls) cegterg : 23.18s CPU 23.33s WALL ( 308 calls) Called by sum_band: Called by *egterg: h_psi : 18.32s CPU 21.24s WALL ( 1097 calls) g_psi : 0.02s CPU 0.04s WALL ( 761 calls) cdiaghg : 2.85s CPU 4.44s WALL ( 1069 calls) cegterg:over : 1.26s CPU 1.12s WALL ( 761 calls) cegterg:upda : 0.06s CPU 0.24s WALL ( 761 calls) cegterg:last : 0.04s CPU 0.13s WALL ( 308 calls) Called by h_psi: h_psi:vloc : 16.54s CPU 17.11s WALL ( 1097 calls) h_psi:vnl : 1.76s CPU 3.69s WALL ( 1097 calls) add_vuspsi : 0.18s CPU 0.52s WALL ( 1097 calls) General routines calbec : 1.57s CPU 2.97s WALL ( 1097 calls) fft : 0.30s CPU 2.66s WALL ( 200 calls) fftw : 19.18s CPU 19.41s WALL ( 92328 calls) Parallel routines fft_scatter : 12.87s CPU 13.31s WALL ( 92528 calls) PWSCF : 0m42.66s CPU 1m52.61s WALL This run was terminated on: 15:40:27 5Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=