Program PWSCF v.5.1.1 starts on 7Oct2015 at 22:30: 9 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 5 832 832 121 Max 21 21 6 839 839 132 Sum 1003 1003 283 40159 40159 6135 bravais-lattice index = 14 lattice parameter (alat) = 8.1939 a.u. unit-cell volume = 751.5568 (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)= 8.193852 celldm(2)= 1.000000 celldm(3)= 1.577491 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 1.577491 ) 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 0.633918 ) 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 0.1584795), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3169591), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1584795), wk = 0.0306122 k( 6) = ( 0.0000000 0.1649572 -0.3169591), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1584795), wk = 0.0306122 k( 9) = ( 0.0000000 0.3299144 -0.3169591), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1584795), wk = 0.0306122 k( 12) = ( 0.0000000 0.4948717 -0.3169591), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1584795), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3169591), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1584795), wk = 0.0612245 k( 18) = ( 0.1428571 0.4123930 -0.3169591), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1584795), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3169591), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1584795), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3169591), wk = 0.0306122 k( 25) = ( 0.0000000 -0.1649572 0.1584795), wk = 0.0306122 k( 26) = ( 0.0000000 -0.3299144 0.1584795), wk = 0.0306122 k( 27) = ( 0.0000000 -0.4948717 0.1584795), wk = 0.0306122 k( 28) = ( -0.1428571 -0.4123930 0.1584795), 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: 40159 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 214, 26) NL pseudopotentials 0.08 Mb ( 107, 48) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 839) G-vector shells 0.00 Mb ( 430) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.34 Mb ( 214, 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 226.3 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 = 6.2 total cpu time spent up to now is 265.3 secs total energy = -50.32162719 Ry Harris-Foulkes estimate = -50.46482620 Ry estimated scf accuracy < 0.31643736 Ry iteration # 2 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 2.7 total cpu time spent up to now is 268.1 secs total energy = -50.37207390 Ry Harris-Foulkes estimate = -50.46831655 Ry estimated scf accuracy < 0.40582682 Ry iteration # 3 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 1.0 total cpu time spent up to now is 270.7 secs total energy = -50.42254222 Ry Harris-Foulkes estimate = -50.42371645 Ry estimated scf accuracy < 0.00615453 Ry iteration # 4 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.42E-05, avg # of iterations = 4.6 total cpu time spent up to now is 273.4 secs total energy = -50.42358681 Ry Harris-Foulkes estimate = -50.42356398 Ry estimated scf accuracy < 0.00069226 Ry iteration # 5 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.85E-06, avg # of iterations = 2.6 total cpu time spent up to now is 275.6 secs total energy = -50.42367068 Ry Harris-Foulkes estimate = -50.42364914 Ry estimated scf accuracy < 0.00019993 Ry iteration # 6 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-06, avg # of iterations = 1.9 total cpu time spent up to now is 277.6 secs total energy = -50.42368976 Ry Harris-Foulkes estimate = -50.42370962 Ry estimated scf accuracy < 0.00008259 Ry iteration # 7 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.59E-07, avg # of iterations = 1.0 total cpu time spent up to now is 279.5 secs total energy = -50.42369433 Ry Harris-Foulkes estimate = -50.42369715 Ry estimated scf accuracy < 0.00000620 Ry iteration # 8 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.45E-08, avg # of iterations = 2.0 total cpu time spent up to now is 422.6 secs total energy = -50.42369554 Ry Harris-Foulkes estimate = -50.42369626 Ry estimated scf accuracy < 0.00000157 Ry iteration # 9 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.73E-09, avg # of iterations = 2.0 total cpu time spent up to now is 455.4 secs total energy = -50.42369590 Ry Harris-Foulkes estimate = -50.42369596 Ry estimated scf accuracy < 0.00000021 Ry iteration # 10 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.17E-09, avg # of iterations = 2.0 total cpu time spent up to now is 457.6 secs total energy = -50.42369595 Ry Harris-Foulkes estimate = -50.42369596 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.83E-10, avg # of iterations = 1.7 total cpu time spent up to now is 459.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5107 PWs) bands (ev): -9.7239 -9.7239 -5.2745 -5.2745 -4.8317 -4.8317 1.0608 1.0608 2.0704 2.0704 2.3152 2.3152 3.1051 3.1051 4.6465 4.6465 5.3283 5.3283 5.4219 5.4219 7.3159 7.3159 7.3552 7.3552 10.0237 10.0237 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 0.0230 0.0230 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1585 ( 5070 PWs) bands (ev): -9.7091 -9.7091 -5.6900 -5.6900 -4.3232 -4.3232 0.9563 0.9563 1.9843 1.9843 2.0691 2.0692 3.5681 3.5681 4.7653 4.7653 5.2478 5.2478 5.4371 5.4386 6.7074 6.7074 7.1059 7.1083 10.1360 10.1360 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 0.8968 0.8968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3170 ( 5022 PWs) bands (ev): -9.6940 -9.6940 -5.9120 -5.9120 -3.9991 -3.9991 0.8176 0.8176 1.8019 1.8019 2.0679 2.0679 4.0729 4.0729 4.5461 4.5461 5.4447 5.4447 5.5782 5.5782 6.0243 6.0243 6.8434 6.8434 9.9917 9.9918 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 0.0000 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 ( 5045 PWs) bands (ev): -9.6074 -9.6007 -5.2192 -5.2068 -4.8796 -4.8738 0.5783 0.6921 1.3296 1.4981 2.0470 2.1149 3.6391 3.8020 4.8328 4.8811 4.9630 5.1207 5.4552 5.6138 6.4357 6.8752 7.2033 7.2340 9.9864 10.0861 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 0.1585 ( 5045 PWs) bands (ev): -9.5942 -9.5873 -5.5963 -5.5899 -4.4509 -4.4492 0.6096 0.7737 1.3920 1.5683 2.0539 2.1573 3.2286 3.3457 4.4277 4.6515 4.9724 4.9895 5.8531 5.9320 6.6004 6.8232 7.3655 7.4189 10.2178 10.3324 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 0.1650-0.3170 ( 5062 PWs) bands (ev): -9.5806 -9.5736 -5.8069 -5.8009 -4.1772 -4.1740 0.6084 0.8224 1.3613 1.6620 1.8378 1.8379 3.3298 3.5894 4.2708 4.5978 5.1299 5.1554 5.7283 5.7466 6.6364 6.7325 7.1489 7.1777 10.0309 10.0832 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 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 5019 PWs) bands (ev): -9.3009 -9.2906 -5.2946 -5.2729 -4.8441 -4.8337 -0.0247 0.0763 0.7121 0.8816 1.4597 1.4796 3.5787 3.7125 4.3351 4.4001 5.2221 5.2610 5.5029 5.5852 6.4384 6.6792 7.0071 7.0176 9.2164 9.2514 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 0.9829 0.7674 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1585 ( 5042 PWs) bands (ev): -9.2925 -9.2820 -5.3848 -5.3670 -4.7970 -4.7924 0.1641 0.3359 0.8334 1.0284 1.6833 1.7073 2.7713 3.0100 3.6317 3.8255 4.8038 4.8082 6.1579 6.2236 7.3027 7.3979 7.6207 7.6467 9.6485 9.7320 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 0.3299-0.3170 ( 5060 PWs) bands (ev): -9.2827 -9.2722 -5.5683 -5.5550 -4.5914 -4.5907 0.1393 0.3091 0.7855 0.9833 1.5911 1.6112 2.9981 3.1730 3.9054 4.0074 4.7205 4.7363 6.0858 6.1509 7.0118 7.1451 7.4796 7.4985 9.5089 9.5756 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 ( 5020 PWs) bands (ev): -8.9925 -8.9868 -5.5819 -5.5727 -4.6609 -4.6584 -0.2304 -0.1600 0.3579 0.4690 1.1149 1.1353 2.7219 2.7365 4.5406 4.6258 4.9441 5.0204 5.3173 5.3514 6.4428 6.4447 7.6937 7.7362 8.7403 8.7523 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 0.0500 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1585 ( 5019 PWs) bands (ev): -8.9897 -8.9839 -5.4979 -5.4859 -4.8081 -4.8036 -0.2414 -0.1969 0.5425 0.5950 1.3005 1.3084 2.7862 2.8371 3.6325 3.6889 4.6956 4.7117 5.9624 6.1015 7.0839 7.1130 7.5870 7.6358 9.1145 9.1401 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 0.4949-0.3170 ( 5016 PWs) bands (ev): -8.9855 -8.9797 -5.5023 -5.4915 -4.8111 -4.8079 -0.4288 -0.3998 0.6104 0.6478 1.4356 1.4385 2.8783 2.8990 4.0786 4.1571 4.5638 4.5733 5.6931 5.8194 6.7176 6.7265 7.7556 7.7632 9.3924 9.4280 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 ( 5031 PWs) bands (ev): -9.3934 -9.3832 -5.2144 -5.1879 -4.9095 -4.8938 0.1553 0.2832 0.6891 0.8456 1.6930 1.8594 3.7158 3.8392 4.2875 4.5304 5.1257 5.1708 5.5305 5.8307 6.1488 6.5385 7.0902 7.3206 9.8286 9.9621 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 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1585 ( 5048 PWs) bands (ev): -9.3830 -9.3726 -5.4772 -5.4640 -4.6304 -4.6288 0.2478 0.4308 0.7345 0.9517 1.5654 1.7794 3.4142 3.5523 4.2014 4.4373 4.8803 5.0639 5.6663 5.9333 6.5974 6.9766 7.1276 7.3187 9.8965 9.9979 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 0.2474-0.3170 ( 5050 PWs) bands (ev): -9.3724 -9.3618 -5.6306 -5.6189 -4.4742 -4.4723 0.3452 0.6037 0.8249 1.0545 1.4348 1.6749 3.1668 3.2892 4.0199 4.1001 5.1446 5.2387 5.5906 5.6472 7.0003 7.2252 7.3544 7.5520 9.8356 9.9046 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 0.9999 0.9444 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 5029 PWs) bands (ev): -9.0735 -9.0624 -5.4379 -5.4166 -4.7858 -4.7775 -0.1275 0.0029 0.2595 0.4411 1.1665 1.3869 3.0801 3.1615 3.9419 4.0189 4.5451 4.6436 5.9524 6.1312 6.7062 7.0320 7.3125 7.4646 9.4782 9.6344 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 0.1585 ( 5033 PWs) bands (ev): -9.0686 -9.0574 -5.4107 -5.3861 -4.8584 -4.8470 -0.0357 0.1123 0.2776 0.4412 1.2253 1.4330 2.8691 2.9762 3.7883 3.9468 4.8202 4.9492 5.6081 5.8307 6.9189 7.3645 7.6269 7.7832 9.6455 9.7189 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 0.4124-0.3170 ( 5042 PWs) bands (ev): -9.0627 -9.0514 -5.4779 -5.4568 -4.7896 -4.7816 -0.1506 -0.0504 0.3444 0.5394 1.0688 1.3032 3.2930 3.4414 4.0027 4.1382 4.6858 4.8425 5.7056 5.9534 6.5021 6.9030 7.2782 7.6273 9.6479 9.7289 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 ( 5022 PWs) bands (ev): -8.9021 -8.8931 -5.6022 -5.5859 -4.7061 -4.7020 -0.2075 -0.0987 0.2185 0.4904 0.8112 1.1358 2.6849 2.7081 3.7464 3.8055 4.4139 4.4772 6.0631 6.1771 6.7626 7.0330 7.7742 7.8710 9.3083 9.5030 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 0.1585 ( 5036 PWs) bands (ev): -8.9000 -8.8911 -5.5661 -5.5486 -4.7574 -4.7512 -0.3485 -0.2642 0.2025 0.4032 0.9139 1.1577 3.0878 3.1523 3.6719 3.7396 4.9318 4.9943 5.5608 5.6866 6.7514 6.9666 7.3580 7.6240 9.4027 9.5382 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 0.5774-0.3170 ( 5028 PWs) bands (ev): -8.8979 -8.8890 -5.5253 -5.5060 -4.8138 -4.8050 -0.4725 -0.4064 0.2137 0.3757 0.9281 1.1322 3.3483 3.5670 4.1886 4.3840 4.6741 4.7699 5.4674 5.5915 6.2491 6.5892 7.1602 7.6583 9.6009 9.6473 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 ( 5040 PWs) bands (ev): -8.8663 -8.8527 -5.5444 -5.5157 -4.8123 -4.8022 -0.1614 0.0619 0.1335 0.4229 0.7803 1.0917 2.7927 2.9311 3.2870 3.3936 3.7761 3.8888 6.7278 6.9192 7.1505 7.5789 7.6691 7.8405 10.5042 10.6392 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 0.1585 ( 5025 PWs) bands (ev): -8.8644 -8.8508 -5.5342 -5.5048 -4.8138 -4.8020 -0.2916 -0.1213 0.0528 0.3331 0.6361 0.8883 3.1754 3.2686 3.8988 4.0065 4.2683 4.3588 5.9907 6.2022 6.6183 7.0875 7.3631 7.5830 10.5363 10.6423 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 0.4949-0.3170 ( 5018 PWs) bands (ev): -8.8624 -8.8489 -5.5236 -5.4936 -4.8157 -4.8022 -0.3899 -0.2275 -0.0597 0.1989 0.5264 0.7109 3.9575 4.0025 4.5890 4.7161 4.7479 4.8361 5.0939 5.5730 5.8865 6.5674 6.7730 6.8140 10.4907 10.5044 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 0.1585 ( 5045 PWs) bands (ev): -9.5940 -9.5872 -5.6117 -5.6053 -4.4205 -4.4194 0.5764 0.7238 1.2971 1.5376 1.8913 1.8919 3.8577 3.9012 4.6900 4.7629 4.9526 5.2250 5.5483 5.6115 6.3394 6.5010 7.0958 7.1951 9.8206 9.8533 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 0.9789 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3299 0.1585 ( 5042 PWs) bands (ev): -9.2913 -9.2809 -5.5090 -5.4955 -4.6019 -4.6003 -0.0437 0.0565 0.6595 0.8263 1.4118 1.4336 3.8947 3.9284 4.6562 4.8962 5.0013 5.0561 5.3884 5.4400 6.0882 6.4064 6.8158 6.8724 9.1568 9.1943 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 = 0.0000-0.4949 0.1585 ( 5019 PWs) bands (ev): -8.9883 -8.9826 -5.5858 -5.5774 -4.6651 -4.6636 -0.4153 -0.3759 0.4357 0.5104 1.1903 1.2004 3.2302 3.2551 4.2048 4.2814 4.8527 4.8593 5.5747 5.7318 6.4421 6.5612 7.1264 7.1286 8.9309 8.9725 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 0.1585 ( 5033 PWs) bands (ev): -9.0676 -9.0565 -5.4972 -5.4781 -4.7260 -4.7198 -0.2429 -0.1599 0.3388 0.5945 0.9892 1.2907 3.2853 3.3050 4.4556 4.4956 4.8260 4.9623 5.4046 5.7978 6.0601 6.5678 7.2130 7.4774 9.5213 9.6905 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 the Fermi energy is 5.2772 ev ! total energy = -50.42369595 Ry Harris-Foulkes estimate = -50.42369595 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 2.78413972 Ry hartree contribution = 5.18522286 Ry xc contribution = -10.69700695 Ry ewald contribution = -47.69600749 Ry smearing contrib. (-TS) = -0.00004409 Ry convergence has been achieved in 11 iterations Writing output data file BiTeI.save init_run : 74.42s CPU 139.51s WALL ( 1 calls) electrons : 218.53s CPU 233.14s WALL ( 1 calls) Called by init_run: wfcinit : 41.39s CPU 71.68s WALL ( 1 calls) potinit : 3.22s CPU 8.92s WALL ( 1 calls) Called by electrons: c_bands : 195.92s CPU 206.53s WALL ( 11 calls) sum_band : 21.71s CPU 22.28s WALL ( 11 calls) v_of_rho : 1.71s CPU 4.52s WALL ( 12 calls) v_h : 0.11s CPU 0.27s WALL ( 12 calls) v_xc : 1.58s CPU 3.01s WALL ( 12 calls) mix_rho : 0.41s CPU 1.95s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.04s CPU 1.10s WALL ( 644 calls) cegterg : 191.06s CPU 200.34s WALL ( 308 calls) Called by sum_band: Called by *egterg: h_psi : 202.51s CPU 226.91s WALL ( 1112 calls) g_psi : 0.01s CPU 0.07s WALL ( 776 calls) cdiaghg : 7.69s CPU 12.77s WALL ( 1084 calls) cegterg:over : 10.13s CPU 10.29s WALL ( 776 calls) cegterg:upda : 0.07s CPU 0.32s WALL ( 776 calls) cegterg:last : 0.05s CPU 0.13s WALL ( 308 calls) Called by h_psi: h_psi:vloc : 194.79s CPU 212.63s WALL ( 1112 calls) h_psi:vnl : 7.70s CPU 14.11s WALL ( 1112 calls) add_vuspsi : 0.20s CPU 0.86s WALL ( 1112 calls) General routines calbec : 7.49s CPU 13.19s WALL ( 1112 calls) fft : 2.91s CPU 6.41s WALL ( 200 calls) fftw : 215.49s CPU 231.27s WALL ( 92168 calls) Parallel routines fft_scatter : 211.99s CPU 222.62s WALL ( 92368 calls) PWSCF : 5m10.09s CPU 7m44.44s WALL This run was terminated on: 22:37:48 7Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=