Program PWSCF v.5.1.1 starts on 31Jul2015 at 3:37:50 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 file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 25 17 5 1141 631 99 Max 26 18 6 1151 645 104 Sum 1201 817 241 55005 30741 4855 bravais-lattice index = 14 lattice parameter (alat) = 8.4924 a.u. unit-cell volume = 865.9878 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 242.0000 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)= 8.492429 celldm(2)= 1.000000 celldm(3)= 1.632621 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 1.632621 ) 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 0.612512 ) 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 Sb read from file: /home/autes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 atomic species valence mass pseudopotential In 13.00 114.81800 In( 1.00) Sb 5.00 121.76000 Sb( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8163106 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8163106 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8163106 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -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 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8163106 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8163106 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8163106 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C6 3 4 2C3 5 6 3s_v-3s_v 7 -7 9 10 -10 -9 3s_d-3s_d 8 -8 12 -11 11 -12 -E -1 -2C6 -3 -4 -2C3 -5 -6 Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2041706), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2041706), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2041706), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2041706), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2041706), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2041706), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2041706), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 55005 G-vectors FFT dimensions: ( 45, 45, 72) Smooth grid: 30741 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 180, 44) NL pseudopotentials 0.19 Mb ( 90, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1147) G-vector shells 0.00 Mb ( 520) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.48 Mb ( 180, 176) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 0.18 Mb ( 136, 2, 44) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 35.99297, renormalised to 36.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 39.0 secs per-process dynamical memory: 33.1 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 3.6 total cpu time spent up to now is 47.4 secs total energy = -320.16576493 Ry Harris-Foulkes estimate = -320.18047605 Ry estimated scf accuracy < 0.06554985 Ry iteration # 2 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.82E-04, avg # of iterations = 1.2 total cpu time spent up to now is 50.3 secs total energy = -320.16534188 Ry Harris-Foulkes estimate = -320.16892658 Ry estimated scf accuracy < 0.02059345 Ry iteration # 3 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.72E-05, avg # of iterations = 2.5 total cpu time spent up to now is 53.3 secs total energy = -320.16726781 Ry Harris-Foulkes estimate = -320.16770360 Ry estimated scf accuracy < 0.00327817 Ry iteration # 4 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.11E-06, avg # of iterations = 4.9 total cpu time spent up to now is 56.8 secs total energy = -320.16767811 Ry Harris-Foulkes estimate = -320.16776933 Ry estimated scf accuracy < 0.00029430 Ry iteration # 5 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.18E-07, avg # of iterations = 2.8 total cpu time spent up to now is 60.3 secs total energy = -320.16774023 Ry Harris-Foulkes estimate = -320.16774930 Ry estimated scf accuracy < 0.00002576 Ry iteration # 6 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.15E-08, avg # of iterations = 2.9 total cpu time spent up to now is 63.3 secs total energy = -320.16774715 Ry Harris-Foulkes estimate = -320.16774576 Ry estimated scf accuracy < 0.00000197 Ry iteration # 7 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.48E-09, avg # of iterations = 2.5 total cpu time spent up to now is 66.1 secs total energy = -320.16774744 Ry Harris-Foulkes estimate = -320.16774745 Ry estimated scf accuracy < 0.00000034 Ry iteration # 8 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.50E-10, avg # of iterations = 2.9 total cpu time spent up to now is 69.3 secs total energy = -320.16774751 Ry Harris-Foulkes estimate = -320.16774751 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.30E-10, avg # of iterations = 2.1 total cpu time spent up to now is 72.4 secs total energy = -320.16774752 Ry Harris-Foulkes estimate = -320.16774752 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.29E-11, avg # of iterations = 2.0 total cpu time spent up to now is 75.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3863 PWs) bands (ev): -8.5655 -8.5655 -8.5567 -8.5567 -8.5548 -8.5548 -8.5476 -8.5476 -7.7591 -7.7591 -7.7526 -7.7526 -7.7048 -7.7048 -7.6888 -7.6888 -7.6858 -7.6858 -7.6610 -7.6610 -4.4454 -4.4454 -2.8988 -2.8988 0.7413 0.7413 5.2583 5.2583 5.7307 5.7307 6.1542 6.1542 6.8766 6.8766 6.9544 6.9544 6.9753 6.9753 7.0483 7.0483 9.2443 9.2443 9.5814 9.5814 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.6824 0.6824 0.3170 0.3170 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2042 ( 3838 PWs) bands (ev): -8.5625 -8.5625 -8.5571 -8.5571 -8.5545 -8.5545 -8.5500 -8.5500 -7.7586 -7.7586 -7.7551 -7.7551 -7.7003 -7.7003 -7.6924 -7.6924 -7.6796 -7.6796 -7.6672 -7.6672 -4.1720 -4.1720 -3.4505 -3.4505 1.8485 1.8485 4.1424 4.1424 5.4950 5.4950 5.9766 5.9766 6.0752 6.0752 6.5769 6.5769 7.3381 7.3381 8.0094 8.0094 9.7074 9.7074 9.9542 9.9542 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 1.0000 1.0000 1.0000 1.0000 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 0.1925-0.0000 ( 3865 PWs) bands (ev): -8.5870 -8.5627 -8.5575 -8.5572 -8.5568 -8.5503 -8.5429 -8.5347 -7.7919 -7.7575 -7.7504 -7.7262 -7.7127 -7.6956 -7.6895 -7.6878 -7.6866 -7.6825 -7.6634 -7.6625 -4.2040 -4.2033 -2.7072 -2.7066 0.7746 0.8380 3.9005 3.9908 4.5497 4.5788 5.0617 5.0811 6.0288 6.0650 6.5187 6.5305 7.9851 8.0532 8.3353 8.4152 9.5892 9.6434 9.9126 9.9233 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 1.0000 1.0000 1.0000 1.0000 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 0.2042 ( 3849 PWs) bands (ev): -8.5799 -8.5653 -8.5630 -8.5614 -8.5480 -8.5479 -8.5443 -8.5385 -7.7819 -7.7609 -7.7530 -7.7397 -7.7014 -7.6942 -7.6927 -7.6908 -7.6799 -7.6771 -7.6688 -7.6673 -3.9383 -3.9368 -3.2391 -3.2361 1.7470 1.8071 3.4961 3.5415 4.2779 4.3913 5.2729 5.3165 5.4337 5.4795 5.9799 5.9999 8.1630 8.2404 8.7210 8.8355 9.6070 9.6719 10.4540 10.4598 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 1.0000 1.0000 1.0000 1.0000 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 0.3849-0.0000 ( 3849 PWs) bands (ev): -8.5980 -8.5766 -8.5581 -8.5574 -8.5543 -8.5476 -8.5358 -8.5249 -7.8050 -7.7733 -7.7439 -7.7193 -7.7114 -7.7015 -7.6876 -7.6809 -7.6781 -7.6770 -7.6659 -7.6608 -3.5514 -3.5490 -2.3013 -2.2925 0.5930 0.7052 2.5134 2.5265 2.8855 3.0297 4.4136 4.4330 5.1310 5.1858 5.8415 5.8540 7.8495 7.8711 8.6012 8.6115 10.0244 10.0946 10.4352 10.4407 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 1.0000 1.0000 1.0000 1.0000 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 0.2042 ( 3845 PWs) bands (ev): -8.5889 -8.5727 -8.5696 -8.5648 -8.5448 -8.5428 -8.5378 -8.5312 -7.7904 -7.7629 -7.7600 -7.7389 -7.6987 -7.6973 -7.6903 -7.6884 -7.6751 -7.6705 -7.6686 -7.6630 -3.3149 -3.3149 -2.7168 -2.7163 1.0245 1.0897 1.9036 1.9126 3.6821 3.7812 4.6868 4.6919 5.1262 5.1373 5.4572 5.4590 7.6266 7.6478 8.3158 8.3507 9.3599 9.3617 10.5377 10.6027 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 ( 3850 PWs) bands (ev): -8.5927 -8.5927 -8.5574 -8.5574 -8.5499 -8.5499 -8.5283 -8.5283 -7.7946 -7.7946 -7.7320 -7.7320 -7.7070 -7.7070 -7.6799 -7.6799 -7.6761 -7.6761 -7.6607 -7.6607 -2.9753 -2.9753 -2.2282 -2.2282 0.4978 0.4978 1.4496 1.4496 3.0430 3.0430 4.1629 4.1629 4.5313 4.5313 5.5843 5.5843 7.7089 7.7089 8.5280 8.5280 9.9812 9.9812 10.4669 10.4669 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 1.0000 1.0000 1.0000 1.0000 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 0.2042 ( 3830 PWs) bands (ev): -8.5846 -8.5846 -8.5681 -8.5681 -8.5426 -8.5426 -8.5331 -8.5331 -7.7803 -7.7803 -7.7500 -7.7500 -7.6992 -7.6992 -7.6884 -7.6884 -7.6696 -7.6696 -7.6624 -7.6624 -2.8024 -2.8024 -2.4244 -2.4244 0.4986 0.4986 0.9647 0.9647 3.9398 3.9398 4.4506 4.4506 4.9089 4.9089 5.2444 5.2444 7.5521 7.5521 7.8893 7.8893 9.4709 9.4709 9.6369 9.6369 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 1.0000 1.0000 1.0000 1.0000 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 ( 3831 PWs) bands (ev): -8.5975 -8.5716 -8.5679 -8.5552 -8.5492 -8.5464 -8.5355 -8.5270 -7.8112 -7.7583 -7.7501 -7.7152 -7.7117 -7.6981 -7.6927 -7.6832 -7.6795 -7.6793 -7.6640 -7.6638 -3.7518 -3.7496 -2.3984 -2.3919 0.7062 0.8189 3.0846 3.0930 3.1572 3.2647 4.1208 4.1337 5.3608 5.3836 5.7447 5.7526 8.7875 9.0170 9.0748 9.1050 9.6606 9.7761 9.9785 10.0288 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 1.0000 1.0000 1.0000 1.0000 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 0.2042 ( 3837 PWs) bands (ev): -8.5894 -8.5763 -8.5667 -8.5582 -8.5481 -8.5426 -8.5364 -8.5325 -7.7956 -7.7649 -7.7525 -7.7351 -7.6981 -7.6955 -7.6916 -7.6861 -7.6781 -7.6779 -7.6659 -7.6656 -3.5034 -3.5029 -2.8630 -2.8621 1.3211 1.3987 2.4024 2.4196 3.7963 3.9187 4.3807 4.4004 5.0016 5.0256 5.4279 5.4444 8.4245 8.4475 9.1748 9.2881 10.0851 10.0914 10.2365 10.2719 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 1.0000 1.0000 1.0000 1.0000 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 0.4811-0.0000 ( 3827 PWs) bands (ev): -8.5989 -8.5874 -8.5773 -8.5507 -8.5451 -8.5381 -8.5299 -8.5256 -7.8253 -7.7591 -7.7487 -7.7182 -7.7107 -7.7018 -7.6856 -7.6787 -7.6771 -7.6758 -7.6640 -7.6599 -3.0262 -3.0244 -2.1899 -2.1806 0.5322 0.6216 1.6675 1.7079 3.0067 3.1190 3.5192 3.6167 4.5633 4.5934 4.9307 4.9391 8.9327 9.0211 9.2091 9.2771 9.5674 9.6612 11.0497 11.0815 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 1.0000 1.0000 1.0000 1.0000 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 0.4811 0.2042 ( 3840 PWs) bands (ev): -8.5929 -8.5860 -8.5745 -8.5545 -8.5451 -8.5407 -8.5308 -8.5288 -7.8046 -7.7667 -7.7539 -7.7374 -7.6983 -7.6966 -7.6879 -7.6851 -7.6758 -7.6737 -7.6631 -7.6608 -2.8409 -2.8405 -2.4225 -2.4195 0.6242 0.6691 1.1764 1.1826 3.5255 3.5873 4.1650 4.2319 4.3496 4.3698 5.2014 5.2113 8.1856 8.2274 9.0115 9.1096 9.8158 9.8669 10.2508 10.3504 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 1.0000 1.0000 1.0000 1.0000 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 ( 3804 PWs) bands (ev): -8.5935 -8.5935 -8.5922 -8.5456 -8.5456 -8.5299 -8.5254 -8.5254 -7.8394 -7.7541 -7.7342 -7.7342 -7.7039 -7.7039 -7.6826 -7.6780 -7.6774 -7.6774 -7.6610 -7.6610 -2.4495 -2.4441 -2.4353 -2.4353 0.8780 0.9911 1.0434 1.0434 2.7077 2.7077 3.8430 3.9063 3.9063 3.9837 4.2984 4.2984 8.5884 8.5884 10.2020 10.7082 10.7082 10.7252 11.5650 11.9411 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 1.0000 1.0000 1.0000 1.0000 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 0.2042 ( 3810 PWs) bands (ev): -8.5944 -8.5944 -8.5778 -8.5468 -8.5442 -8.5442 -8.5250 -8.5250 -7.8150 -7.7718 -7.7421 -7.7421 -7.6961 -7.6961 -7.6835 -7.6806 -7.6791 -7.6791 -7.6604 -7.6604 -2.4122 -2.4090 -2.4010 -2.4010 0.6194 0.6657 0.7504 0.7504 2.9825 2.9825 3.6936 3.6936 4.6759 4.7516 4.8284 4.8284 8.7629 8.8781 8.9303 8.9303 9.6491 9.6491 11.5472 11.6091 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 1.0000 1.0000 1.0000 1.0000 1.0000 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 6.9648 ev ! total energy = -320.16774753 Ry Harris-Foulkes estimate = -320.16774752 Ry estimated scf accuracy < 8.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -123.25788551 Ry hartree contribution = 85.44787648 Ry xc contribution = -117.03879557 Ry ewald contribution = -165.31891929 Ry smearing contrib. (-TS) = -0.00002364 Ry convergence has been achieved in 10 iterations Writing output data file InSb.save init_run : 4.64s CPU 15.52s WALL ( 1 calls) electrons : 34.67s CPU 36.64s WALL ( 1 calls) Called by init_run: wfcinit : 1.04s CPU 1.85s WALL ( 1 calls) potinit : 0.43s CPU 1.82s WALL ( 1 calls) Called by electrons: c_bands : 26.68s CPU 26.95s WALL ( 11 calls) sum_band : 4.98s CPU 5.11s WALL ( 11 calls) v_of_rho : 0.20s CPU 0.92s WALL ( 11 calls) v_h : 0.01s CPU 0.02s WALL ( 11 calls) v_xc : 0.19s CPU 0.62s WALL ( 11 calls) newd : 2.72s CPU 2.85s WALL ( 11 calls) mix_rho : 0.36s CPU 1.17s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.10s WALL ( 322 calls) cegterg : 25.24s CPU 25.42s WALL ( 154 calls) Called by sum_band: sum_band:bec : 0.46s CPU 0.54s WALL ( 154 calls) addusdens : 0.79s CPU 0.79s WALL ( 11 calls) Called by *egterg: h_psi : 15.56s CPU 16.45s WALL ( 595 calls) s_psi : 1.78s CPU 1.80s WALL ( 595 calls) g_psi : 0.03s CPU 0.03s WALL ( 427 calls) cdiaghg : 4.76s CPU 4.71s WALL ( 567 calls) cegterg:over : 1.72s CPU 1.58s WALL ( 427 calls) cegterg:upda : 0.19s CPU 0.34s WALL ( 427 calls) cegterg:last : 0.11s CPU 0.16s WALL ( 154 calls) Called by h_psi: h_psi:vloc : 12.31s CPU 12.46s WALL ( 595 calls) h_psi:vnl : 3.24s CPU 3.95s WALL ( 595 calls) add_vuspsi : 1.17s CPU 1.38s WALL ( 595 calls) General routines calbec : 2.83s CPU 3.19s WALL ( 749 calls) fft : 0.58s CPU 1.96s WALL ( 335 calls) ffts : 0.03s CPU 0.03s WALL ( 88 calls) fftw : 14.15s CPU 14.24s WALL ( 84208 calls) interpolate : 0.19s CPU 0.21s WALL ( 88 calls) Parallel routines fft_scatter : 9.76s CPU 9.73s WALL ( 84631 calls) PWSCF : 0m45.60s CPU 1m18.54s WALL This run was terminated on: 3:39: 8 31Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=