Program PWSCF v.5.1.1 starts on 17Jul2015 at 14:25:41 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized 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 39 29 8 909 596 96 Max 41 30 9 911 605 99 Sum 1261 955 283 29123 19195 3119 bravais-lattice index = 14 lattice parameter (alat) = 9.1412 a.u. unit-cell volume = 540.1263 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 217.0000 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)= 9.141205 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for In read from file: /home/autes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Bi read from file: /home/autes/Pseudo/Bi_MT_PBE.UPF MD5 check sum: b574f8a1102dd4d1778b4090b55884d0 Pseudo is Norm-conserving, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1283 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential In 13.00 114.81800 In( 1.00) Bi 5.00 208.98040 Bi( 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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 ) ( -1 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) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 29123 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 19195 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 158, 26) NL pseudopotentials 0.06 Mb ( 79, 50) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 911) G-vector shells 0.00 Mb ( 266) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.25 Mb ( 158, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.04 Mb ( 50, 2, 26) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 17.99621, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 34.2 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.18E-05, avg # of iterations = 3.8 total cpu time spent up to now is 7.4 secs total energy = -151.31536414 Ry Harris-Foulkes estimate = -151.31672782 Ry estimated scf accuracy < 0.01294620 Ry iteration # 2 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.19E-05, avg # of iterations = 1.0 total cpu time spent up to now is 8.7 secs total energy = -151.31551647 Ry Harris-Foulkes estimate = -151.31575354 Ry estimated scf accuracy < 0.00521643 Ry iteration # 3 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.90E-05, avg # of iterations = 1.0 total cpu time spent up to now is 10.0 secs total energy = -151.31577798 Ry Harris-Foulkes estimate = -151.31579406 Ry estimated scf accuracy < 0.00070910 Ry iteration # 4 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.94E-06, avg # of iterations = 1.6 total cpu time spent up to now is 11.8 secs total energy = -151.31583165 Ry Harris-Foulkes estimate = -151.31582663 Ry estimated scf accuracy < 0.00000833 Ry iteration # 5 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.63E-08, avg # of iterations = 3.0 total cpu time spent up to now is 15.9 secs total energy = -151.31583632 Ry Harris-Foulkes estimate = -151.31583589 Ry estimated scf accuracy < 0.00000233 Ry iteration # 6 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.29E-08, avg # of iterations = 1.3 total cpu time spent up to now is 17.3 secs total energy = -151.31583687 Ry Harris-Foulkes estimate = -151.31583640 Ry estimated scf accuracy < 0.00000058 Ry iteration # 7 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.23E-09, avg # of iterations = 2.0 total cpu time spent up to now is 18.7 secs total energy = -151.31583702 Ry Harris-Foulkes estimate = -151.31583697 Ry estimated scf accuracy < 0.00000008 Ry iteration # 8 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.17E-10, avg # of iterations = 2.4 total cpu time spent up to now is 20.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2421 PWs) bands (ev): -10.3119 -10.3119 -10.3119 -10.3119 -9.4893 -9.4893 -9.4491 -9.4491 -9.4491 -9.4491 -6.4883 -6.4883 2.7700 2.7700 3.2927 3.2927 5.4076 5.4076 5.4076 5.4076 7.2761 7.2761 7.7836 7.7836 7.7836 7.7836 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 0.0000 0.2041 ( 2397 PWs) bands (ev): -10.3147 -10.3147 -10.3132 -10.3096 -9.4911 -9.4911 -9.4540 -9.4540 -9.4486 -9.4446 -6.3149 -6.3149 1.5218 1.5218 3.4995 3.4995 5.0649 5.0663 5.2083 5.2083 7.7801 7.7801 8.1552 8.1552 8.2145 8.2381 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 0.0000 0.4082 ( 2406 PWs) bands (ev): -10.3206 -10.3206 -10.3123 -10.3087 -9.4955 -9.4955 -9.4619 -9.4619 -9.4436 -9.4397 -5.9067 -5.9067 0.0164 0.0164 3.2587 3.2587 4.5982 4.5986 4.7940 4.7940 8.1865 8.1865 8.6035 8.6249 9.9450 9.9450 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 0.6250 0.6250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 2392 PWs) bands (ev): -10.3236 -10.3236 -10.3100 -10.3100 -9.4982 -9.4982 -9.4649 -9.4649 -9.4392 -9.4392 -5.6551 -5.6551 -0.6429 -0.6429 3.1247 3.1247 4.4177 4.4177 4.6182 4.6182 8.2609 8.2609 8.6194 8.6194 10.5646 10.5646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 2397 PWs) bands (ev): -10.3147 -10.3147 -10.3132 -10.3096 -9.4911 -9.4911 -9.4540 -9.4540 -9.4486 -9.4446 -6.3149 -6.3149 1.5218 1.5218 3.4995 3.4995 5.0649 5.0663 5.2083 5.2083 7.7801 7.7801 8.1552 8.1552 8.2145 8.2381 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 0.1925 0.1361 ( 2405 PWs) bands (ev): -10.3177 -10.3177 -10.3091 -10.3091 -9.4929 -9.4929 -9.4517 -9.4517 -9.4483 -9.4483 -6.2565 -6.2565 1.3678 1.3678 3.2684 3.2684 4.4672 4.4672 6.1342 6.1342 6.7892 6.7892 8.6672 8.6672 8.8705 8.8705 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 0.1925 0.3402 ( 2386 PWs) bands (ev): -10.3281 -10.3192 -10.3090 -10.3053 -9.5074 -9.4893 -9.4577 -9.4547 -9.4452 -9.4429 -5.9209 -5.9182 0.1716 0.3372 2.5967 3.1631 3.7537 3.9141 5.9735 6.3014 7.1878 7.3592 9.0285 9.2297 9.4504 9.4794 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 0.1925-0.6804 ( 2390 PWs) bands (ev): -10.3368 -10.3199 -10.3077 -10.3036 -9.5199 -9.4824 -9.4656 -9.4577 -9.4403 -9.4399 -5.5881 -5.5850 -0.6806 -0.4735 2.1278 2.8593 3.4408 3.7150 5.7768 6.0771 8.0056 8.1281 9.1958 9.2022 10.0203 10.1313 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 0.1925-0.4763 ( 2397 PWs) bands (ev): -10.3352 -10.3198 -10.3067 -10.3046 -9.5180 -9.4803 -9.4671 -9.4575 -9.4416 -9.4396 -5.6760 -5.6721 -0.4919 -0.2541 2.0622 2.8256 3.6817 3.9788 5.7445 6.0732 8.3203 8.3361 8.8541 8.8686 9.8853 10.0393 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 0.1925-0.2722 ( 2403 PWs) bands (ev): -10.3243 -10.3179 -10.3086 -10.3076 -9.5037 -9.4859 -9.4599 -9.4553 -9.4461 -9.4426 -6.0600 -6.0568 0.5163 0.7426 2.5834 3.3624 4.1391 4.5233 5.6824 6.0056 7.9409 8.0004 8.2223 8.3111 9.0983 9.1382 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 0.3849-0.1361 ( 2406 PWs) bands (ev): -10.3206 -10.3206 -10.3123 -10.3087 -9.4955 -9.4955 -9.4619 -9.4619 -9.4436 -9.4397 -5.9067 -5.9067 0.0164 0.0164 3.2587 3.2587 4.5982 4.5986 4.7940 4.7940 8.1865 8.1865 8.6035 8.6249 9.9450 9.9450 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 0.6250 0.6250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 2386 PWs) bands (ev): -10.3281 -10.3192 -10.3090 -10.3053 -9.5074 -9.4893 -9.4577 -9.4547 -9.4452 -9.4429 -5.9209 -5.9182 0.1716 0.3372 2.5967 3.1631 3.7537 3.9141 5.9735 6.3014 7.1878 7.3592 9.0285 9.2297 9.4504 9.4794 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 0.3849 0.2722 ( 2397 PWs) bands (ev): -10.3288 -10.3288 -10.3044 -10.3044 -9.5055 -9.5055 -9.4482 -9.4482 -9.4470 -9.4470 -5.6996 -5.6996 -0.1873 -0.1873 2.5834 2.5834 3.4775 3.4775 5.9916 5.9916 6.5258 6.5258 10.1730 10.1730 10.9329 10.9330 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 0.3849-0.7485 ( 2398 PWs) bands (ev): -10.3413 -10.3247 -10.3045 -10.3003 -9.5259 -9.4927 -9.4523 -9.4517 -9.4438 -9.4405 -5.4315 -5.4300 -0.8064 -0.5927 1.8532 2.5098 2.9864 3.2038 6.0541 6.1309 6.9507 7.3157 10.0290 10.1366 10.9023 11.0197 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 0.3849-0.5443 ( 2381 PWs) bands (ev): -10.3449 -10.3217 -10.3049 -10.2986 -9.5322 -9.4799 -9.4623 -9.4541 -9.4412 -9.4392 -5.4197 -5.4174 -0.8646 -0.5164 1.4106 2.2490 3.1721 3.4127 6.1092 6.2898 8.4325 9.2922 9.5425 9.8402 10.0184 10.2263 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 0.3849-0.3402 ( 2397 PWs) bands (ev): -10.3352 -10.3198 -10.3067 -10.3046 -9.5180 -9.4803 -9.4671 -9.4575 -9.4416 -9.4396 -5.6760 -5.6721 -0.4919 -0.2541 2.0622 2.8256 3.6817 3.9788 5.7445 6.0732 8.3203 8.3361 8.8541 8.8686 9.8853 10.0393 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 = 0.0000-0.5774 0.2041 ( 2392 PWs) bands (ev): -10.3236 -10.3236 -10.3100 -10.3100 -9.4982 -9.4982 -9.4649 -9.4649 -9.4392 -9.4392 -5.6551 -5.6551 -0.6429 -0.6429 3.1247 3.1247 4.4177 4.4177 4.6182 4.6182 8.2609 8.2609 8.6194 8.6194 10.5646 10.5646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 2390 PWs) bands (ev): -10.3368 -10.3199 -10.3077 -10.3036 -9.5199 -9.4824 -9.4656 -9.4577 -9.4403 -9.4399 -5.5881 -5.5850 -0.6806 -0.4735 2.1278 2.8593 3.4408 3.7150 5.7768 6.0771 8.0056 8.1281 9.1958 9.2022 10.0203 10.1313 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 = 0.0000-0.5774 0.6124 ( 2398 PWs) bands (ev): -10.3413 -10.3247 -10.3045 -10.3003 -9.5259 -9.4927 -9.4523 -9.4517 -9.4438 -9.4405 -5.4315 -5.4300 -0.8064 -0.5927 1.8532 2.5098 2.9864 3.2038 6.0541 6.1309 6.9507 7.3157 10.0290 10.1366 10.9023 11.0197 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 = 0.0000-0.5774-0.4082 ( 2402 PWs) bands (ev): -10.3343 -10.3343 -10.3021 -10.3021 -9.5124 -9.5124 -9.4478 -9.4478 -9.4429 -9.4429 -5.3411 -5.3411 -0.8930 -0.8930 2.2886 2.2886 3.1208 3.1208 5.9466 5.9466 6.0195 6.0195 11.2865 11.2865 12.3402 12.3403 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 = 0.1667 0.2887-0.2041 ( 2386 PWs) bands (ev): -10.3281 -10.3192 -10.3090 -10.3053 -9.5074 -9.4893 -9.4577 -9.4547 -9.4452 -9.4429 -5.9209 -5.9182 0.1716 0.3372 2.5967 3.1631 3.7537 3.9141 5.9735 6.3014 7.1878 7.3592 9.0284 9.2297 9.4504 9.4794 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 = 0.1667 0.2887-0.0000 ( 2403 PWs) bands (ev): -10.3243 -10.3179 -10.3086 -10.3076 -9.5037 -9.4859 -9.4599 -9.4553 -9.4461 -9.4426 -6.0600 -6.0568 0.5163 0.7426 2.5834 3.3624 4.1391 4.5233 5.6824 6.0056 7.9409 8.0004 8.2223 8.3111 9.0983 9.1382 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 = 0.1667 0.2887-0.8165 ( 2399 PWs) bands (ev): -10.3391 -10.3212 -10.3055 -10.3017 -9.5237 -9.4839 -9.4598 -9.4538 -9.4427 -9.4411 -5.6052 -5.6017 -0.5195 -0.2394 1.8518 2.7034 3.0514 3.5318 6.3959 7.0574 7.4129 7.5454 8.8228 8.9031 10.1969 10.6388 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 = 0.1667 0.2887-0.6124 ( 2384 PWs) bands (ev): -10.3451 -10.3213 -10.3043 -10.2993 -9.5328 -9.4775 -9.4639 -9.4541 -9.4415 -9.4392 -5.4197 -5.4174 -0.8663 -0.5346 1.5355 2.4228 2.8173 3.2245 6.5289 7.1381 8.0370 8.2340 9.0043 9.6102 10.0233 10.1340 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 = 0.1667-0.6736 0.1361 ( 2390 PWs) bands (ev): -10.3368 -10.3199 -10.3077 -10.3036 -9.5199 -9.4824 -9.4656 -9.4577 -9.4403 -9.4399 -5.5881 -5.5850 -0.6806 -0.4735 2.1278 2.8593 3.4408 3.7150 5.7768 6.0771 8.0056 8.1281 9.1958 9.2022 10.0203 10.1313 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 = 0.1667-0.6736 0.3402 ( 2397 PWs) bands (ev): -10.3352 -10.3198 -10.3067 -10.3046 -9.5180 -9.4803 -9.4671 -9.4575 -9.4416 -9.4396 -5.6760 -5.6721 -0.4919 -0.2541 2.0622 2.8256 3.6817 3.9788 5.7445 6.0732 8.3203 8.3361 8.8541 8.8686 9.8853 10.0393 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 = 0.1667-0.6736 0.5443 ( 2399 PWs) bands (ev): -10.3391 -10.3212 -10.3055 -10.3017 -9.5237 -9.4839 -9.4598 -9.4538 -9.4427 -9.4411 -5.6052 -5.6017 -0.5195 -0.2394 1.8518 2.7034 3.0514 3.5318 6.3959 7.0574 7.4129 7.5454 8.8228 8.9031 10.1969 10.6388 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 = 0.1667-0.6736-0.4763 ( 2398 PWs) bands (ev): -10.3413 -10.3247 -10.3045 -10.3003 -9.5259 -9.4927 -9.4523 -9.4517 -9.4438 -9.4405 -5.4315 -5.4300 -0.8064 -0.5927 1.8532 2.5098 2.9864 3.2038 6.0541 6.1309 6.9507 7.3157 10.0290 10.1366 10.9023 11.0197 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 = 0.1667-0.6736-0.2722 ( 2402 PWs) bands (ev): -10.3464 -10.3233 -10.3030 -10.2990 -9.5344 -9.4851 -9.4554 -9.4520 -9.4433 -9.4390 -5.3325 -5.3317 -0.9663 -0.6741 1.6275 2.4073 2.7042 2.7550 6.6032 7.1651 7.2071 7.5013 9.6958 9.7872 10.2086 10.4899 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 = 0.1667-0.6736-0.0680 ( 2384 PWs) bands (ev): -10.3451 -10.3213 -10.3043 -10.2993 -9.5328 -9.4775 -9.4639 -9.4541 -9.4415 -9.4392 -5.4197 -5.4174 -0.8663 -0.5346 1.5355 2.4228 2.8173 3.2245 6.5289 7.1381 8.0370 8.2340 9.0043 9.6102 10.0234 10.1340 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 = 0.3333-0.5774 0.0000 ( 2381 PWs) bands (ev): -10.3449 -10.3217 -10.3049 -10.2986 -9.5322 -9.4799 -9.4623 -9.4541 -9.4412 -9.4392 -5.4197 -5.4174 -0.8646 -0.5164 1.4106 2.2490 3.1721 3.4127 6.1092 6.2898 8.4325 9.2922 9.5425 9.8402 10.0185 10.2263 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 = 0.3333-0.5774 0.2041 ( 2384 PWs) bands (ev): -10.3451 -10.3213 -10.3043 -10.2993 -9.5328 -9.4775 -9.4639 -9.4541 -9.4415 -9.4392 -5.4197 -5.4174 -0.8663 -0.5346 1.5355 2.4228 2.8173 3.2245 6.5289 7.1381 8.0370 8.2340 9.0043 9.6102 10.0233 10.1340 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 4.8010 ev ! total energy = -151.31583705 Ry Harris-Foulkes estimate = -151.31583704 Ry estimated scf accuracy < 5.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -71.63623525 Ry hartree contribution = 46.04068244 Ry xc contribution = -48.85262421 Ry ewald contribution = -76.86761102 Ry smearing contrib. (-TS) = -0.00004901 Ry convergence has been achieved in 8 iterations Writing output data file InBi.save init_run : 0.87s CPU 1.49s WALL ( 1 calls) electrons : 16.51s CPU 16.92s WALL ( 1 calls) Called by init_run: wfcinit : 0.59s CPU 0.66s WALL ( 1 calls) potinit : 0.04s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 13.47s CPU 13.64s WALL ( 9 calls) sum_band : 2.64s CPU 2.70s WALL ( 9 calls) v_of_rho : 0.07s CPU 0.12s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.06s CPU 0.09s WALL ( 9 calls) newd : 0.27s CPU 0.29s WALL ( 9 calls) mix_rho : 0.05s CPU 0.10s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 608 calls) cegterg : 13.13s CPU 13.27s WALL ( 288 calls) Called by sum_band: sum_band:bec : 0.06s CPU 0.07s WALL ( 288 calls) addusdens : 0.09s CPU 0.09s WALL ( 9 calls) Called by *egterg: h_psi : 11.03s CPU 11.47s WALL ( 961 calls) s_psi : 0.21s CPU 0.26s WALL ( 961 calls) g_psi : 0.01s CPU 0.01s WALL ( 641 calls) cdiaghg : 1.47s CPU 1.46s WALL ( 897 calls) cegterg:over : 0.20s CPU 0.22s WALL ( 641 calls) cegterg:upda : 0.06s CPU 0.08s WALL ( 641 calls) cegterg:last : 0.04s CPU 0.04s WALL ( 288 calls) Called by h_psi: h_psi:vloc : 10.64s CPU 11.00s WALL ( 961 calls) h_psi:vnl : 0.38s CPU 0.46s WALL ( 961 calls) add_vuspsi : 0.15s CPU 0.19s WALL ( 961 calls) General routines calbec : 0.28s CPU 0.33s WALL ( 1249 calls) fft : 0.13s CPU 0.21s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 12.68s CPU 12.87s WALL ( 88816 calls) interpolate : 0.05s CPU 0.06s WALL ( 72 calls) Parallel routines fft_scatter : 9.77s CPU 9.22s WALL ( 89161 calls) PWSCF : 19.40s CPU 22.07s WALL This run was terminated on: 14:26: 3 17Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=