Program PWSCF v.5.1.1 starts on 19Oct2015 at 9: 3:52 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 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 16 5 2483 652 101 Max 40 17 6 2498 679 111 Sum 1915 805 241 119679 32005 5073 bravais-lattice index = 14 lattice parameter (alat) = 8.1031 a.u. unit-cell volume = 810.8742 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 424.0000 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)= 8.103145 celldm(2)= 1.000000 celldm(3)= 1.759795 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 1.759795 ) 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 0.568248 ) PseudoPot. # 1 for Au read from file: /home/autes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 Si read from file: /home/autes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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. # 3 for Y read from file: /home/autes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 Au 11.00 196.96660 Au( 1.00) Si 4.00 28.08550 Si( 1.00) Y 11.00 88.90590 Y( 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 ) ( 0.8798974 ) 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 ) ( 0.8798974 ) 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 ) ( 0.8798974 ) 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 ) ( 0.8798974 ) 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 ) ( 0.8798974 ) 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 ) ( 0.8798974 ) 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 0.1894160), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1894160), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1894160), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1894160), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1894160), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1894160), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1894160), 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: 119679 G-vectors FFT dimensions: ( 54, 54, 96) Smooth grid: 32005 G-vectors FFT dimensions: ( 36, 36, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 176, 62) NL pseudopotentials 0.27 Mb ( 88, 204) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2498) G-vector shells 0.01 Mb ( 1239) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.67 Mb ( 176, 248) Each subspace H/S matrix 0.94 Mb ( 248, 248) Each matrix 0.39 Mb ( 204, 2, 62) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 51.99054, renormalised to 52.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 46.0 secs per-process dynamical memory: 48.0 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 53.5 secs total energy = -360.26529200 Ry Harris-Foulkes estimate = -360.59095291 Ry estimated scf accuracy < 0.75239677 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.45E-03, avg # of iterations = 2.1 total cpu time spent up to now is 59.4 secs total energy = -360.41724678 Ry Harris-Foulkes estimate = -360.42670228 Ry estimated scf accuracy < 0.04169923 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.02E-05, avg # of iterations = 5.1 total cpu time spent up to now is 67.7 secs total energy = -360.42248085 Ry Harris-Foulkes estimate = -360.42703983 Ry estimated scf accuracy < 0.01540967 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.96E-05, avg # of iterations = 3.1 total cpu time spent up to now is 73.3 secs total energy = -360.42379165 Ry Harris-Foulkes estimate = -360.42463172 Ry estimated scf accuracy < 0.00249258 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.79E-06, avg # of iterations = 5.3 total cpu time spent up to now is 81.0 secs total energy = -360.42433314 Ry Harris-Foulkes estimate = -360.42443251 Ry estimated scf accuracy < 0.00047337 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.10E-07, avg # of iterations = 2.5 total cpu time spent up to now is 86.3 secs total energy = -360.42435202 Ry Harris-Foulkes estimate = -360.42438670 Ry estimated scf accuracy < 0.00009881 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.90E-07, avg # of iterations = 3.3 total cpu time spent up to now is 92.5 secs total energy = -360.42437052 Ry Harris-Foulkes estimate = -360.42437862 Ry estimated scf accuracy < 0.00001346 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.59E-08, avg # of iterations = 3.5 total cpu time spent up to now is 99.4 secs total energy = -360.42437476 Ry Harris-Foulkes estimate = -360.42437548 Ry estimated scf accuracy < 0.00000164 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.16E-09, avg # of iterations = 3.9 total cpu time spent up to now is 106.4 secs total energy = -360.42437536 Ry Harris-Foulkes estimate = -360.42437550 Ry estimated scf accuracy < 0.00000040 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.77E-10, avg # of iterations = 2.4 total cpu time spent up to now is 112.1 secs total energy = -360.42437550 Ry Harris-Foulkes estimate = -360.42437549 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.50E-11, avg # of iterations = 3.4 total cpu time spent up to now is 118.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4021 PWs) bands (ev): -30.2022 -30.2022 -30.1892 -30.1892 -11.2337 -11.2337 -11.1715 -11.1715 -9.8778 -9.8778 -9.7356 -9.7356 -9.7262 -9.7262 -9.7107 -9.7107 2.1731 2.1731 3.3034 3.3034 5.4592 5.4592 5.7168 5.7168 6.2148 6.2148 6.4305 6.4305 6.8150 6.8150 6.8611 6.8611 7.4318 7.4318 7.5061 7.5061 7.7703 7.7703 7.9758 7.9758 8.5688 8.5688 11.5837 11.5837 11.8468 11.8468 12.6965 12.6965 12.9228 12.9228 13.7780 13.7780 13.8402 13.8402 13.8488 13.8488 13.9610 13.9610 14.0366 14.0366 14.3884 14.3884 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7906 0.7906 0.0000 0.0000 0.0000 0.0000 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 0.1894 ( 4014 PWs) bands (ev): -30.1990 -30.1990 -30.1925 -30.1925 -11.2166 -11.2166 -11.1855 -11.1855 -9.8428 -9.8428 -9.7671 -9.7671 -9.7294 -9.7294 -9.7170 -9.7170 2.4218 2.4218 2.9817 2.9817 5.5224 5.5224 5.6512 5.6512 6.2819 6.2819 6.4475 6.4475 6.6300 6.6300 6.7302 6.7302 7.5440 7.5440 7.5473 7.5473 7.6612 7.6612 7.8152 7.8152 9.6390 9.6390 11.5022 11.5022 12.0197 12.0197 12.2587 12.2587 13.0227 13.0227 13.1735 13.1735 13.2437 13.2437 13.6894 13.6894 14.0548 14.0548 14.1624 14.1624 14.4883 14.4883 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 4015 PWs) bands (ev): -30.2010 -30.2010 -30.1883 -30.1882 -11.2377 -11.2367 -11.1802 -11.1786 -9.8792 -9.8774 -9.7550 -9.7538 -9.7295 -9.7285 -9.7247 -9.7246 2.5025 2.5038 3.3925 3.4003 5.5955 5.5975 5.7047 5.7194 6.2209 6.3026 6.4318 6.5881 6.7575 6.7755 6.8010 6.8564 7.4572 7.4621 7.5673 7.5858 7.5880 7.6628 8.3259 8.3739 8.7332 8.7384 10.3668 10.4716 11.5140 11.5365 11.7349 11.7451 12.2481 12.2892 12.3560 12.4440 12.9569 12.9595 14.1347 14.1533 14.3610 14.3702 14.7228 14.7374 15.2757 15.2854 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 1.0000 1.0000 1.0000 1.0000 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 0.1894 ( 4004 PWs) bands (ev): -30.1978 -30.1978 -30.1915 -30.1914 -11.2219 -11.2207 -11.1931 -11.1917 -9.8454 -9.8434 -9.7737 -9.7710 -9.7440 -9.7434 -9.7315 -9.7314 2.7121 2.7143 3.1586 3.1639 5.6072 5.6116 5.6657 5.6752 6.2582 6.3504 6.3634 6.5095 6.6696 6.7036 6.7458 6.7818 7.4459 7.4855 7.5136 7.5887 7.7207 7.7463 8.0127 8.0520 9.7277 9.8151 10.6127 10.7661 11.0864 11.1928 11.6128 11.7667 11.9146 11.9469 12.2148 12.2936 13.2286 13.2715 13.9392 13.9469 14.3810 14.3887 14.5963 14.6170 14.9217 14.9512 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 1.0000 1.0000 1.0000 1.0000 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 0.3849-0.0000 ( 3999 PWs) bands (ev): -30.1986 -30.1986 -30.1864 -30.1863 -11.2453 -11.2443 -11.1961 -11.1946 -9.8814 -9.8794 -9.7931 -9.7916 -9.7517 -9.7515 -9.7324 -9.7318 3.3207 3.3266 3.6203 3.6293 5.7172 5.7834 5.8896 5.9800 6.2017 6.3759 6.4291 6.6561 6.7991 6.8503 6.9800 6.9995 7.4311 7.5039 7.5623 7.6020 7.7566 7.8310 8.1669 8.1927 8.6815 8.8665 9.3536 9.3987 9.8539 9.9390 10.7726 10.8314 11.4817 11.5111 11.7103 11.8339 12.8459 12.8942 13.2742 13.3516 14.9404 14.9696 15.2776 15.2934 15.3771 15.3812 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.3849 0.1894 ( 3997 PWs) bands (ev): -30.1956 -30.1955 -30.1894 -30.1894 -11.2317 -11.2305 -11.2071 -11.2057 -9.8505 -9.8482 -9.7971 -9.7943 -9.7595 -9.7590 -9.7573 -9.7567 3.4145 3.4215 3.5668 3.5756 5.7386 5.7967 5.8231 5.8880 6.2356 6.3174 6.4492 6.5578 6.8369 6.8576 6.8964 6.9210 7.4396 7.5015 7.5312 7.5841 7.9086 7.9570 8.1470 8.1655 8.7057 8.7965 9.0646 9.1165 10.5977 10.6610 10.9289 10.9919 11.3059 11.3222 11.7495 11.8263 12.7722 12.8024 13.1674 13.2230 14.9688 15.0033 15.1039 15.1143 15.3351 15.3388 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0143 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 3986 PWs) bands (ev): -30.1974 -30.1974 -30.1854 -30.1854 -11.2489 -11.2489 -11.2035 -11.2035 -9.8821 -9.8821 -9.8108 -9.8108 -9.7638 -9.7638 -9.7337 -9.7337 3.7402 3.7402 3.9068 3.9068 5.9731 5.9731 6.0918 6.0918 6.3855 6.3855 6.4947 6.4947 6.6177 6.6177 7.2872 7.2872 7.5275 7.5275 7.5702 7.5702 7.7645 7.7645 7.9983 7.9983 8.1190 8.1190 8.4646 8.4646 10.1582 10.1582 10.8230 10.8230 11.1644 11.1644 11.3378 11.3378 12.7858 12.7858 12.9149 12.9149 15.3280 15.3280 15.4169 15.4169 15.5133 15.5133 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0053 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1894 ( 3978 PWs) bands (ev): -30.1944 -30.1944 -30.1884 -30.1884 -11.2362 -11.2362 -11.2135 -11.2135 -9.8532 -9.8532 -9.8113 -9.8113 -9.7699 -9.7699 -9.7608 -9.7608 3.7923 3.7923 3.8764 3.8764 6.0288 6.0288 6.0788 6.0788 6.4417 6.4417 6.5030 6.5030 6.6688 6.6688 7.0103 7.0103 7.5392 7.5392 7.5606 7.5606 7.8321 7.8321 7.9906 7.9906 8.1370 8.1370 8.2484 8.2484 10.3818 10.3818 10.8796 10.8796 11.3162 11.3162 11.6233 11.6233 12.6653 12.6653 12.9592 12.9592 15.2431 15.2431 15.4149 15.4150 15.5344 15.5346 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9739 0.9739 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 3991 PWs) bands (ev): -30.1992 -30.1992 -30.1868 -30.1868 -11.2434 -11.2422 -11.1921 -11.1904 -9.8804 -9.8782 -9.7818 -9.7806 -9.7458 -9.7454 -9.7337 -9.7327 3.0813 3.0855 3.5694 3.5813 5.6801 5.6948 5.8274 5.8485 6.2490 6.3764 6.4075 6.6385 6.8142 6.8433 6.9137 6.9493 7.4702 7.4906 7.5452 7.5869 7.7041 7.7738 8.2371 8.2486 9.1558 9.2601 9.6249 9.6984 9.8569 9.9053 10.7681 10.7799 11.4437 11.4871 11.9955 12.0888 13.2169 13.2801 13.5447 13.6202 14.5701 14.5825 14.9799 15.0047 15.3799 15.4379 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 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.2887 0.1894 ( 4011 PWs) bands (ev): -30.1961 -30.1961 -30.1900 -30.1899 -11.2292 -11.2279 -11.2036 -11.2020 -9.8484 -9.8460 -9.7873 -9.7840 -9.7600 -9.7587 -9.7526 -9.7519 3.2152 3.2210 3.4636 3.4734 5.6927 5.6956 5.7796 5.7839 6.2486 6.2988 6.4283 6.5152 6.8287 6.8327 6.8831 6.9081 7.4449 7.4533 7.5218 7.5596 7.8732 7.9109 8.1308 8.1593 9.2735 9.2938 9.6382 9.6773 10.2952 10.3886 10.8166 10.8816 11.4036 11.4804 11.8485 11.8805 13.0469 13.0654 13.9229 13.9281 14.0377 14.0406 14.8856 14.9044 15.3050 15.3189 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 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.4811-0.0000 ( 3986 PWs) bands (ev): -30.1974 -30.1974 -30.1854 -30.1854 -11.2490 -11.2485 -11.2035 -11.2027 -9.8808 -9.8797 -9.8065 -9.8060 -9.7662 -9.7656 -9.7393 -9.7385 3.7761 3.7834 3.8668 3.8722 5.8198 5.8843 6.0609 6.1199 6.2291 6.3587 6.5302 6.6462 6.8074 6.8912 7.0627 7.1299 7.4230 7.4894 7.6099 7.6587 7.7886 7.8728 8.0302 8.0786 8.2510 8.3764 8.5536 8.6364 9.9382 9.9738 10.3810 10.4405 10.6849 10.8091 11.4439 11.5488 13.1423 13.1681 13.6359 13.6891 14.6754 14.7101 15.0387 15.0742 15.2729 15.3042 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 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.4811 0.1894 ( 3991 PWs) bands (ev): -30.1944 -30.1944 -30.1884 -30.1884 -11.2364 -11.2358 -11.2135 -11.2128 -9.8506 -9.8494 -9.8046 -9.8035 -9.7739 -9.7736 -9.7682 -9.7680 3.8013 3.8058 3.8775 3.8810 5.8723 5.9167 6.0437 6.0874 6.2207 6.2895 6.5340 6.5975 6.8712 6.9184 6.9764 7.0651 7.4173 7.4433 7.5929 7.6115 7.9251 7.9819 8.0695 8.0919 8.1858 8.3232 8.4129 8.4875 9.9731 9.9955 10.3454 10.3743 11.1782 11.2792 11.7303 11.7974 12.7690 12.7927 13.2578 13.3013 14.7345 14.7534 15.3404 15.3867 15.5466 15.5735 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0180 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 3984 PWs) bands (ev): -30.1968 -30.1968 -30.1849 -30.1849 -11.2507 -11.2507 -11.2067 -11.2067 -9.8787 -9.8787 -9.8107 -9.8097 -9.7750 -9.7739 -9.7456 -9.7456 3.9609 3.9609 4.0902 4.0975 6.0450 6.0450 6.1472 6.1583 6.1583 6.1662 6.7661 6.7844 6.7844 6.8151 7.0907 7.0907 7.3906 7.3906 7.5068 7.5068 7.9474 7.9474 7.9590 8.0805 8.2944 8.2944 8.6677 8.6677 8.7643 8.8062 10.2504 10.2504 10.9925 11.1684 11.1684 11.2060 13.8261 13.8431 13.8582 13.8582 14.4434 14.4434 14.6900 14.7596 14.8094 14.8094 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 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.5774 0.1894 ( 3984 PWs) bands (ev): -30.1938 -30.1938 -30.1879 -30.1879 -11.2387 -11.2387 -11.2162 -11.2162 -9.8477 -9.8477 -9.8027 -9.8018 -9.7831 -9.7821 -9.7811 -9.7811 3.9757 3.9757 4.1087 4.1125 6.0627 6.0627 6.1432 6.1519 6.1619 6.1619 6.7558 6.7663 6.7663 6.7799 7.0440 7.0440 7.3821 7.3821 7.4785 7.4785 7.9181 7.9702 8.0071 8.0071 8.2292 8.2292 8.7815 8.7971 8.9765 8.9765 9.8089 9.8089 11.4603 11.5987 11.6043 11.6043 13.0813 13.1284 13.1325 13.1325 14.7952 14.7952 15.3563 15.3649 15.4239 15.4241 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 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 12.7146 ev ! total energy = -360.42437555 Ry Harris-Foulkes estimate = -360.42437552 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -24.41017255 Ry hartree contribution = 47.73712065 Ry xc contribution = -111.83974596 Ry ewald contribution = -271.91151842 Ry smearing contrib. (-TS) = -0.00005928 Ry convergence has been achieved in 11 iterations Writing output data file YSiAu.save init_run : 11.46s CPU 23.79s WALL ( 1 calls) electrons : 70.71s CPU 72.77s WALL ( 1 calls) Called by init_run: wfcinit : 2.19s CPU 3.80s WALL ( 1 calls) potinit : 0.56s CPU 1.87s WALL ( 1 calls) Called by electrons: c_bands : 54.26s CPU 54.72s WALL ( 11 calls) sum_band : 9.37s CPU 9.64s WALL ( 11 calls) v_of_rho : 0.43s CPU 1.07s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.41s CPU 0.71s WALL ( 12 calls) newd : 6.74s CPU 7.00s WALL ( 12 calls) mix_rho : 0.58s CPU 1.25s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.14s WALL ( 322 calls) cegterg : 52.11s CPU 52.46s WALL ( 154 calls) Called by sum_band: sum_band:bec : 1.08s CPU 1.12s WALL ( 154 calls) addusdens : 2.53s CPU 2.55s WALL ( 11 calls) Called by *egterg: h_psi : 26.78s CPU 27.90s WALL ( 684 calls) s_psi : 4.24s CPU 4.31s WALL ( 684 calls) g_psi : 0.05s CPU 0.04s WALL ( 516 calls) cdiaghg : 14.52s CPU 14.42s WALL ( 670 calls) cegterg:over : 3.86s CPU 3.70s WALL ( 516 calls) cegterg:upda : 0.62s CPU 0.81s WALL ( 516 calls) cegterg:last : 0.29s CPU 0.35s WALL ( 154 calls) Called by h_psi: h_psi:vloc : 19.27s CPU 19.62s WALL ( 684 calls) h_psi:vnl : 7.49s CPU 8.22s WALL ( 684 calls) add_vuspsi : 2.98s CPU 3.20s WALL ( 684 calls) General routines calbec : 6.03s CPU 6.50s WALL ( 838 calls) fft : 0.76s CPU 2.80s WALL ( 356 calls) ffts : 0.03s CPU 0.18s WALL ( 92 calls) fftw : 21.64s CPU 21.80s WALL ( 127608 calls) interpolate : 0.14s CPU 0.30s WALL ( 92 calls) Parallel routines fft_scatter : 14.63s CPU 14.78s WALL ( 128056 calls) PWSCF : 1m31.61s CPU 2m 1.98s WALL This run was terminated on: 9: 5:53 19Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=