Program PWSCF v.5.1.1 starts on 7Oct2015 at 22:33:41 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 62.6 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 = 6.5 total cpu time spent up to now is 69.9 secs total energy = -50.47533542 Ry Harris-Foulkes estimate = -50.55740502 Ry estimated scf accuracy < 0.19022420 Ry iteration # 2 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.06E-03, avg # of iterations = 2.6 total cpu time spent up to now is 73.3 secs total energy = -50.51971148 Ry Harris-Foulkes estimate = -50.54418676 Ry estimated scf accuracy < 0.08624502 Ry iteration # 3 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.79E-04, avg # of iterations = 1.2 total cpu time spent up to now is 75.6 secs total energy = -50.53026486 Ry Harris-Foulkes estimate = -50.53177232 Ry estimated scf accuracy < 0.00601865 Ry iteration # 4 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 4.0 total cpu time spent up to now is 78.7 secs total energy = -50.53125917 Ry Harris-Foulkes estimate = -50.53133199 Ry estimated scf accuracy < 0.00105485 Ry iteration # 5 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.86E-06, avg # of iterations = 1.7 total cpu time spent up to now is 80.8 secs total energy = -50.53126937 Ry Harris-Foulkes estimate = -50.53130397 Ry estimated scf accuracy < 0.00031880 Ry iteration # 6 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.77E-06, avg # of iterations = 2.6 total cpu time spent up to now is 83.5 secs total energy = -50.53130211 Ry Harris-Foulkes estimate = -50.53133773 Ry estimated scf accuracy < 0.00009069 Ry iteration # 7 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.04E-07, avg # of iterations = 2.0 total cpu time spent up to now is 86.0 secs total energy = -50.53132198 Ry Harris-Foulkes estimate = -50.53132950 Ry estimated scf accuracy < 0.00001526 Ry iteration # 8 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.48E-08, avg # of iterations = 2.0 total cpu time spent up to now is 88.4 secs total energy = -50.53132561 Ry Harris-Foulkes estimate = -50.53132618 Ry estimated scf accuracy < 0.00000200 Ry iteration # 9 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-08, avg # of iterations = 1.1 total cpu time spent up to now is 90.5 secs total energy = -50.53132593 Ry Harris-Foulkes estimate = -50.53132594 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.25E-10, avg # of iterations = 3.0 total cpu time spent up to now is 93.8 secs total energy = -50.53132594 Ry Harris-Foulkes estimate = -50.53132596 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.06E-10, avg # of iterations = 2.0 total cpu time spent up to now is 96.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5107 PWs) bands (ev): -9.3024 -9.3024 -6.1347 -6.1347 -4.3195 -4.3195 1.4499 1.4499 2.4712 2.4712 2.5714 2.5714 3.1926 3.1926 4.3218 4.3218 4.8771 4.8771 5.3323 5.3323 6.9339 6.9339 7.2204 7.2204 10.3710 10.3710 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): -9.2793 -9.2793 -6.3185 -6.3185 -4.0502 -4.0502 1.2878 1.2878 2.2396 2.2396 2.5681 2.5682 3.4385 3.4385 4.5116 4.5116 4.9564 4.9572 5.1730 5.1730 6.6770 6.6770 7.0242 7.0252 10.2061 10.2061 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 0.9937 0.9934 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): -9.2552 -9.2552 -6.4728 -6.4728 -3.8019 -3.8019 1.0925 1.0925 2.1157 2.1157 2.5649 2.5649 3.6267 3.6267 4.7202 4.7202 5.0013 5.0013 5.0481 5.0481 6.4176 6.4176 6.8285 6.8285 9.9449 9.9449 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 0.8545 0.8545 0.1584 0.1584 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 5073 PWs) bands (ev): -9.1754 -9.1678 -6.0768 -6.0741 -4.3853 -4.3655 0.8347 1.0220 1.6275 1.8679 2.4400 2.4557 3.5642 3.6547 4.3063 4.3308 4.6012 4.6643 5.4768 5.5394 6.8665 6.8826 7.2262 7.2587 10.1199 10.1925 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): -9.1545 -9.1466 -6.2352 -6.2310 -4.1852 -4.1655 0.8966 1.1079 1.7217 1.9289 2.3941 2.4711 3.2418 3.2722 4.0043 4.0625 4.4352 4.5026 5.7262 6.0288 6.9188 7.1698 7.3724 7.4405 10.3542 10.3925 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): -9.1324 -9.1242 -6.3768 -6.3716 -3.9863 -3.9662 0.8879 1.1457 1.6455 1.9788 2.1553 2.2181 3.2755 3.5189 3.8430 4.0285 4.5802 4.6105 5.6070 5.8836 6.9003 7.0648 7.4340 7.4405 10.1182 10.1361 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): -8.8350 -8.8228 -5.9730 -5.9681 -4.5829 -4.5544 0.2082 0.2999 1.0844 1.1246 1.8288 1.8296 3.2567 3.3706 3.8170 3.8904 4.5468 4.5520 5.6598 5.8943 6.9654 7.0434 7.5568 7.5692 9.2094 9.2135 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 0.3299 0.1583 ( 5063 PWs) bands (ev): -8.8213 -8.8088 -6.0369 -6.0305 -4.5622 -4.5348 0.4658 0.5882 1.2514 1.2583 1.9809 2.0338 2.6235 2.8766 3.2524 3.3501 4.2062 4.2144 6.1886 6.3992 7.5214 7.6113 8.0671 8.0879 9.7845 9.8056 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): -8.8049 -8.7921 -6.1423 -6.1344 -4.4432 -4.4165 0.3888 0.5172 1.1782 1.2150 1.9967 1.9993 2.7490 3.0408 3.4086 3.5432 4.1311 4.1501 6.1398 6.3733 7.3530 7.5568 7.7527 7.8505 9.5755 9.5946 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): -8.4783 -8.4711 -5.9804 -5.9760 -4.7688 -4.7559 0.0983 0.1158 0.6204 0.6591 1.4595 1.4830 2.4134 2.4624 3.7819 3.8087 4.4414 4.4416 5.7009 5.7754 7.0069 7.0188 8.1919 8.1928 8.6657 8.6674 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): -8.4742 -8.4668 -5.9395 -5.9349 -4.8616 -4.8486 0.0544 0.0772 0.8007 0.8471 1.6297 1.6631 2.5503 2.5924 3.2396 3.2857 4.0850 4.0865 6.1825 6.2809 7.4526 7.4767 7.9026 7.9330 9.1427 9.1580 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): -8.4673 -8.4599 -5.9553 -5.9504 -4.8554 -4.8428 -0.1933 -0.1728 0.9226 0.9500 1.8406 1.8502 2.5856 2.6856 3.5346 3.5447 3.9143 3.9275 6.1748 6.3147 6.9572 7.0489 7.8860 7.9011 9.4046 9.4114 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): -8.9390 -8.9271 -5.9915 -5.9871 -4.5237 -4.4943 0.3791 0.5168 1.0563 1.1287 2.0680 2.2296 3.4712 3.5858 3.8828 3.9524 4.2274 4.4225 5.8766 6.0205 6.9323 7.0445 7.4392 7.4743 9.8638 9.8776 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): -8.9220 -8.9097 -6.1067 -6.1003 -4.4073 -4.3790 0.4831 0.6649 1.1280 1.2121 1.9168 2.0935 3.1265 3.4250 3.7444 3.9175 4.2910 4.3994 5.8637 6.0487 7.1543 7.2772 7.5212 7.7379 9.8403 9.8631 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): -8.9044 -8.8918 -6.2093 -6.2015 -4.3041 -4.2763 0.6052 0.8918 1.1387 1.3137 1.7650 1.9583 2.9707 3.2691 3.4313 3.6432 4.4491 4.5112 5.8423 5.9894 7.4111 7.5920 7.7217 7.9285 9.8506 9.8977 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): -8.5751 -8.5612 -5.9338 -5.9261 -4.7625 -4.7354 0.1526 0.2468 0.5910 0.6546 1.5589 1.6687 2.7361 2.9270 3.4315 3.6217 3.8701 4.0134 6.2367 6.4836 7.2801 7.4850 7.8562 7.9024 9.3981 9.4170 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): -8.5671 -8.5530 -5.9428 -5.9345 -4.7906 -4.7643 0.2549 0.4165 0.5419 0.6459 1.5769 1.7331 2.5129 2.7579 3.4201 3.5364 4.0826 4.1499 6.1357 6.2428 7.4322 7.5430 8.1179 8.1543 9.7544 9.7834 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): -8.5571 -8.5428 -5.9932 -5.9839 -4.7440 -4.7186 0.0860 0.1816 0.6498 0.7491 1.4218 1.5769 3.0423 3.1953 3.4904 3.6034 4.1278 4.1884 6.0230 6.1878 7.2246 7.3198 7.6946 7.7869 9.7394 9.8010 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): -8.3722 -8.3601 -5.9569 -5.9460 -4.8756 -4.8594 0.1489 0.1774 0.5210 0.6358 1.2375 1.3645 2.3289 2.4336 3.3146 3.4354 3.7681 3.8867 6.2957 6.6084 7.2693 7.5522 8.3118 8.3301 9.1774 9.2114 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): -8.3693 -8.3571 -5.9353 -5.9243 -4.9095 -4.8938 -0.0510 -0.0339 0.4928 0.6066 1.2869 1.4302 2.7606 2.9200 3.2127 3.2840 4.1208 4.1464 6.1376 6.2272 7.3819 7.4033 7.8030 7.8312 9.3893 9.4259 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): -8.3662 -8.3541 -5.9123 -5.9013 -4.9447 -4.9296 -0.2114 -0.1997 0.4947 0.6131 1.2471 1.4046 3.1690 3.2685 3.6029 3.8055 3.8901 3.9952 6.0351 6.1162 6.9051 6.9796 7.5749 7.7814 9.7544 9.8372 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): -8.3316 -8.3131 -5.8991 -5.8821 -4.9757 -4.9527 0.1632 0.2399 0.5368 0.6271 1.2560 1.3139 2.4070 2.6375 2.7892 3.0044 3.2958 3.4249 6.8974 7.1803 8.0206 8.1301 8.1614 8.2599 10.2930 10.4297 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): -8.3287 -8.3102 -5.8954 -5.8783 -4.9721 -4.9497 -0.0167 0.0416 0.4108 0.5262 1.0310 1.1060 2.7798 2.9319 3.3746 3.5308 3.7558 3.8369 6.3412 6.4944 7.4347 7.4709 7.9774 8.0031 10.3920 10.4730 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): -8.3257 -8.3073 -5.8917 -5.8746 -4.9686 -4.9468 -0.1397 -0.0832 0.2616 0.3819 0.8640 0.9386 3.4222 3.6022 3.8222 3.8545 4.1949 4.2273 5.8043 5.8430 6.8643 6.9825 7.4395 7.5016 10.5700 10.5874 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): -9.1541 -9.1463 -6.2419 -6.2377 -4.1651 -4.1455 0.8230 1.0417 1.5694 1.8876 2.2316 2.3117 3.6315 3.7503 4.1481 4.2444 4.8000 4.8003 5.3597 5.4375 6.7370 6.8017 7.2898 7.3291 9.8437 9.8816 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): -8.8190 -8.8066 -6.0843 -6.0775 -4.4565 -4.4290 0.1531 0.2504 1.0176 1.0770 1.8065 1.8226 3.4579 3.6309 4.0005 4.0382 4.4356 4.4607 5.5700 5.8305 6.7694 6.9345 7.3220 7.3869 9.1241 9.1344 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): -8.4715 -8.4642 -5.9948 -5.9902 -4.7642 -4.7517 -0.1610 -0.1434 0.7237 0.7432 1.5619 1.5634 2.9343 3.0703 3.5641 3.6444 4.1693 4.1804 5.9847 6.0507 7.0139 7.1164 7.4408 7.4798 8.9039 8.9203 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): -8.5652 -8.5511 -5.9834 -5.9747 -4.7164 -4.6902 -0.0137 0.0567 0.6925 0.8038 1.3980 1.5441 2.9285 3.0593 3.7159 3.8430 4.2111 4.2577 5.9017 6.0439 7.0123 7.1089 7.7263 7.8286 9.4277 9.4586 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 5.0254 ev ! total energy = -50.53132595 Ry Harris-Foulkes estimate = -50.53132595 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 4.05861128 Ry hartree contribution = 4.54761429 Ry xc contribution = -10.75316671 Ry ewald contribution = -48.38437531 Ry smearing contrib. (-TS) = -0.00000949 Ry convergence has been achieved in 11 iterations Writing output data file BiTeI.save init_run : 3.19s CPU 22.35s WALL ( 1 calls) electrons : 30.45s CPU 34.14s WALL ( 1 calls) Called by init_run: wfcinit : 1.12s CPU 5.84s WALL ( 1 calls) potinit : 0.49s CPU 2.98s WALL ( 1 calls) Called by electrons: c_bands : 25.47s CPU 26.08s WALL ( 11 calls) sum_band : 3.92s CPU 4.52s WALL ( 11 calls) v_of_rho : 0.25s CPU 2.02s WALL ( 12 calls) v_h : 0.03s CPU 0.05s WALL ( 12 calls) v_xc : 0.21s CPU 0.86s WALL ( 12 calls) mix_rho : 0.53s CPU 1.89s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.12s WALL ( 644 calls) cegterg : 24.61s CPU 25.09s WALL ( 308 calls) Called by sum_band: Called by *egterg: h_psi : 18.99s CPU 20.43s WALL ( 1141 calls) g_psi : 0.02s CPU 0.04s WALL ( 805 calls) cdiaghg : 3.07s CPU 3.67s WALL ( 1113 calls) cegterg:over : 1.40s CPU 1.26s WALL ( 805 calls) cegterg:upda : 0.07s CPU 0.47s WALL ( 805 calls) cegterg:last : 0.04s CPU 0.14s WALL ( 308 calls) Called by h_psi: h_psi:vloc : 17.33s CPU 17.69s WALL ( 1141 calls) h_psi:vnl : 1.64s CPU 2.69s WALL ( 1141 calls) add_vuspsi : 0.18s CPU 0.42s WALL ( 1141 calls) General routines calbec : 1.45s CPU 2.03s WALL ( 1141 calls) fft : 0.43s CPU 2.24s WALL ( 200 calls) fftw : 19.96s CPU 20.21s WALL ( 95436 calls) Parallel routines fft_scatter : 13.63s CPU 13.55s WALL ( 95636 calls) PWSCF : 0m37.80s CPU 1m40.86s WALL This run was terminated on: 22:35:18 7Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=