Program PWSCF v.5.1.1 starts on 17Oct2015 at 23: 3:33 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 29 21 6 1377 875 134 Max 30 22 7 1384 898 138 Sum 1393 1039 301 66203 42559 6477 bravais-lattice index = 14 lattice parameter (alat) = 8.8496 a.u. unit-cell volume = 944.8455 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 258.0000 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)= 8.849587 celldm(2)= 1.000000 celldm(3)= 1.574205 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 1.574205 ) 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 0.635241 ) PseudoPot. # 1 for Sn read from file: /home/autes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 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 PseudoPot. # 2 for Ag read from file: /home/autes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd 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 1237 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 Sn 14.00 118.71000 Sn( 1.00) Ag 11.00 107.86820 Ag( 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 ) ( -0.7871023 ) 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 ) ( -0.7871023 ) 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 ) ( -0.7871023 ) 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 ) ( -0.7871023 ) 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 ) ( -0.7871023 ) 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 ) ( -0.7871023 ) 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= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2117472), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2117472), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2117472), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2117472), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2117472), wk = 0.1600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 Dense grid: 66203 G-vectors FFT dimensions: ( 45, 45, 72) Smooth grid: 42559 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 214, 86) NL pseudopotentials 0.33 Mb ( 107, 204) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1381) G-vector shells 0.01 Mb ( 673) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.12 Mb ( 214, 344) Each subspace H/S matrix 1.81 Mb ( 344, 344) Each matrix 0.54 Mb ( 204, 2, 86) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 71.98888, renormalised to 72.00000 Starting wfc are 124 randomized atomic wfcs total cpu time spent up to now is 75.1 secs per-process dynamical memory: 46.5 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.08E-05, avg # of iterations = 5.0 total cpu time spent up to now is 94.2 secs total energy = -661.71187612 Ry Harris-Foulkes estimate = -661.73657086 Ry estimated scf accuracy < 0.08539696 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 2.0 total cpu time spent up to now is 100.4 secs total energy = -661.71241570 Ry Harris-Foulkes estimate = -661.71815230 Ry estimated scf accuracy < 0.02294758 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.19E-05, avg # of iterations = 2.2 total cpu time spent up to now is 106.0 secs total energy = -661.71341158 Ry Harris-Foulkes estimate = -661.71404004 Ry estimated scf accuracy < 0.00497993 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.92E-06, avg # of iterations = 4.9 total cpu time spent up to now is 113.8 secs total energy = -661.71391680 Ry Harris-Foulkes estimate = -661.71395408 Ry estimated scf accuracy < 0.00065672 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.12E-07, avg # of iterations = 3.1 total cpu time spent up to now is 120.4 secs total energy = -661.71400468 Ry Harris-Foulkes estimate = -661.71402730 Ry estimated scf accuracy < 0.00011309 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.57E-07, avg # of iterations = 2.1 total cpu time spent up to now is 125.8 secs total energy = -661.71400508 Ry Harris-Foulkes estimate = -661.71401258 Ry estimated scf accuracy < 0.00002515 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-08, avg # of iterations = 3.6 total cpu time spent up to now is 133.0 secs total energy = -661.71401185 Ry Harris-Foulkes estimate = -661.71401477 Ry estimated scf accuracy < 0.00000764 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.06E-08, avg # of iterations = 3.0 total cpu time spent up to now is 140.1 secs total energy = -661.71401310 Ry Harris-Foulkes estimate = -661.71401304 Ry estimated scf accuracy < 0.00000023 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.25E-10, avg # of iterations = 4.0 total cpu time spent up to now is 151.4 secs total energy = -661.71401312 Ry Harris-Foulkes estimate = -661.71401328 Ry estimated scf accuracy < 0.00000035 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.25E-10, avg # of iterations = 3.0 total cpu time spent up to now is 158.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5263 PWs) bands (ev): -30.7961 -30.7961 -30.7803 -30.7803 -11.8227 -11.8227 -11.7670 -11.7670 -10.4461 -10.4461 -10.3956 -10.3956 -10.3584 -10.3584 -10.2709 -10.2709 -9.4275 -9.4275 -9.4214 -9.4214 -9.4082 -9.4082 -9.3933 -9.3933 -8.3998 -8.3998 -8.3984 -8.3984 -8.3978 -8.3978 -8.3821 -8.3821 -8.3772 -8.3772 -8.3760 -8.3760 2.9426 2.9426 4.3310 4.3310 6.3198 6.3198 6.4757 6.4757 6.6000 6.6000 6.6908 6.6908 6.8934 6.8934 7.0326 7.0326 7.1234 7.1234 7.1781 7.1781 7.3930 7.3930 7.5955 7.5955 8.0045 8.0045 10.8902 10.8902 11.0247 11.0247 12.0682 12.0682 12.8768 12.8768 12.8801 12.8801 13.3039 13.3039 13.5555 13.5555 13.7410 13.7410 13.7852 13.7852 14.0172 14.0172 14.1326 14.1326 14.8583 14.8583 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2117 ( 5311 PWs) bands (ev): -30.7922 -30.7922 -30.7843 -30.7843 -11.8071 -11.8071 -11.7793 -11.7793 -10.4056 -10.4056 -10.3865 -10.3865 -10.3678 -10.3678 -10.3181 -10.3181 -9.4224 -9.4224 -9.4143 -9.4143 -9.4127 -9.4127 -9.4002 -9.4002 -8.3984 -8.3984 -8.3972 -8.3972 -8.3928 -8.3928 -8.3819 -8.3819 -8.3816 -8.3816 -8.3793 -8.3793 3.2275 3.2275 3.9085 3.9085 6.3591 6.3591 6.4369 6.4369 6.6237 6.6237 6.6995 6.6995 6.8191 6.8191 6.8477 6.8477 7.1779 7.1779 7.1817 7.1817 7.2381 7.2381 7.3147 7.3147 9.5013 9.5013 11.2551 11.2551 11.4003 11.4003 11.5261 11.5261 12.2230 12.2230 12.3926 12.3926 13.1243 13.1243 13.1688 13.1688 13.1911 13.1911 13.6780 13.6780 13.9620 13.9620 14.0377 14.0377 15.7167 15.7167 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0768 0.0768 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 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 5317 PWs) bands (ev): -30.7957 -30.7957 -30.7800 -30.7800 -11.8255 -11.8245 -11.7716 -11.7702 -10.4480 -10.4457 -10.3981 -10.3979 -10.3658 -10.3657 -10.2778 -10.2711 -9.4268 -9.4242 -9.4216 -9.4143 -9.4099 -9.4097 -9.4012 -9.3994 -8.4000 -8.3987 -8.3982 -8.3960 -8.3938 -8.3938 -8.3845 -8.3827 -8.3803 -8.3789 -8.3781 -8.3778 3.3014 3.3040 4.3341 4.3437 6.4138 6.4189 6.4708 6.4871 6.6035 6.6661 6.7700 6.8266 6.8810 6.8901 6.9401 7.0237 7.1550 7.1696 7.1962 7.2091 7.2636 7.3278 7.8660 7.9875 8.2612 8.2659 9.8208 9.8481 10.9318 10.9365 11.0846 11.0868 11.5944 11.6054 11.7517 11.7815 12.5678 12.5982 13.7504 13.7575 13.8794 13.8925 14.4363 14.5426 14.9051 14.9299 14.9993 15.0762 15.2792 15.3195 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309 0.2117 ( 5302 PWs) bands (ev): -30.7918 -30.7918 -30.7839 -30.7839 -11.8103 -11.8092 -11.7835 -11.7822 -10.4088 -10.4054 -10.3902 -10.3899 -10.3737 -10.3737 -10.3233 -10.3180 -9.4250 -9.4211 -9.4198 -9.4155 -9.4096 -9.4090 -9.4037 -9.4024 -8.3994 -8.3985 -8.3977 -8.3964 -8.3910 -8.3905 -8.3860 -8.3854 -8.3813 -8.3791 -8.3788 -8.3783 3.5405 3.5441 4.0624 4.0693 6.4036 6.4178 6.4413 6.4482 6.6054 6.6626 6.6778 6.7619 6.8556 6.8747 6.8912 6.9026 7.1432 7.1782 7.1920 7.2540 7.2627 7.2878 7.4241 7.4717 9.4492 9.4546 10.2502 10.2547 10.5312 10.5492 11.1448 11.1498 11.4937 11.5077 11.7622 11.7775 12.7929 12.8099 13.2748 13.2916 13.6740 13.6801 14.1329 14.1370 14.5015 14.5248 14.8075 14.8189 15.0963 15.1328 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619-0.0000 ( 5311 PWs) bands (ev): -30.7950 -30.7950 -30.7794 -30.7794 -11.8291 -11.8284 -11.7774 -11.7766 -10.4493 -10.4479 -10.4016 -10.4011 -10.3780 -10.3780 -10.2814 -10.2777 -9.4253 -9.4240 -9.4213 -9.4202 -9.4154 -9.4082 -9.4026 -9.4000 -8.4002 -8.3991 -8.3968 -8.3957 -8.3934 -8.3918 -8.3855 -8.3852 -8.3811 -8.3798 -8.3771 -8.3766 4.0780 4.0814 4.3563 4.3643 6.4613 6.5563 6.5606 6.5946 6.7137 6.7642 6.7890 6.9168 6.9411 6.9794 7.0506 7.1260 7.2149 7.2516 7.2735 7.2956 7.3106 7.3352 7.7287 7.8360 8.1142 8.1509 9.3236 9.3317 9.7650 9.8280 10.5568 10.5603 10.8603 10.8858 10.9452 10.9672 12.1385 12.1406 13.7169 13.7706 14.1304 14.1983 14.3556 14.3719 14.7161 14.7396 15.0809 15.1151 15.2648 15.2757 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9764 0.9725 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 0.4619 0.2117 ( 5323 PWs) bands (ev): -30.7911 -30.7911 -30.7833 -30.7833 -11.8146 -11.8139 -11.7888 -11.7880 -10.4108 -10.4085 -10.3958 -10.3952 -10.3837 -10.3834 -10.3262 -10.3233 -9.4233 -9.4211 -9.4188 -9.4155 -9.4138 -9.4129 -9.4062 -9.4044 -8.3995 -8.3980 -8.3975 -8.3966 -8.3913 -8.3906 -8.3876 -8.3867 -8.3798 -8.3793 -8.3778 -8.3775 4.1778 4.1828 4.3212 4.3286 6.4755 6.5245 6.5393 6.5678 6.7089 6.7334 6.8096 6.8937 6.9463 6.9637 7.0019 7.0618 7.2218 7.2262 7.2845 7.3050 7.3411 7.3906 7.5440 7.6565 8.1709 8.1844 8.7463 8.7656 10.5898 10.6124 10.6763 10.6801 10.8642 10.8654 11.4133 11.4198 12.4888 12.4951 13.1987 13.2190 14.3126 14.3239 14.4125 14.4260 14.5565 14.5570 14.7751 14.7807 15.0599 15.0825 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3464-0.0000 ( 5294 PWs) bands (ev): -30.7951 -30.7951 -30.7796 -30.7795 -11.8285 -11.8275 -11.7764 -11.7752 -10.4493 -10.4472 -10.4010 -10.4005 -10.3760 -10.3748 -10.2819 -10.2757 -9.4252 -9.4232 -9.4170 -9.4163 -9.4131 -9.4113 -9.4067 -9.4023 -8.4012 -8.3971 -8.3968 -8.3948 -8.3903 -8.3899 -8.3883 -8.3865 -8.3823 -8.3801 -8.3779 -8.3773 3.8793 3.8834 4.3636 4.3764 6.4675 6.4803 6.5417 6.6288 6.6598 6.7010 6.7941 6.9035 6.9499 6.9822 7.0421 7.1051 7.1645 7.1905 7.2555 7.2673 7.3011 7.3548 7.9162 8.0118 8.3931 8.4529 9.5174 9.5370 9.6056 9.6466 9.8934 9.8962 11.0352 11.0477 11.3907 11.4059 12.6028 12.6190 13.9943 14.0236 14.0688 14.0898 14.3938 14.3974 14.7282 14.7317 14.7952 14.8342 15.0043 15.0376 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3464 0.2117 ( 5298 PWs) bands (ev): -30.7912 -30.7912 -30.7834 -30.7834 -11.8139 -11.8129 -11.7879 -11.7867 -10.4110 -10.4077 -10.3957 -10.3951 -10.3807 -10.3802 -10.3264 -10.3216 -9.4244 -9.4234 -9.4194 -9.4180 -9.4108 -9.4086 -9.4071 -9.4028 -8.4005 -8.3981 -8.3966 -8.3961 -8.3906 -8.3899 -8.3876 -8.3867 -8.3808 -8.3793 -8.3784 -8.3779 4.0241 4.0301 4.2744 4.2850 6.4584 6.4783 6.5711 6.5821 6.6186 6.6368 6.7777 6.8319 6.9518 6.9657 6.9991 7.0263 7.1694 7.1753 7.2472 7.2915 7.3392 7.3744 7.5300 7.6275 8.7387 8.7476 9.1666 9.1737 10.1560 10.1746 10.3289 10.3307 10.9696 10.9698 11.5119 11.5435 12.8872 12.9100 13.4031 13.4205 13.7095 13.7170 14.3314 14.3414 14.7426 14.7532 15.1515 15.1633 15.2827 15.3045 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.5774-0.0000 ( 5306 PWs) bands (ev): -30.7948 -30.7947 -30.7793 -30.7793 -11.8301 -11.8299 -11.7789 -11.7786 -10.4496 -10.4491 -10.4028 -10.4022 -10.3817 -10.3804 -10.2825 -10.2806 -9.4243 -9.4240 -9.4224 -9.4183 -9.4115 -9.4103 -9.4050 -9.4041 -8.4000 -8.3989 -8.3985 -8.3942 -8.3920 -8.3901 -8.3865 -8.3857 -8.3806 -8.3806 -8.3777 -8.3776 4.3477 4.3489 4.3800 4.3849 6.5523 6.6041 6.6602 6.7020 6.7642 6.8211 6.8463 7.0127 7.0248 7.0712 7.1103 7.1347 7.1971 7.3031 7.3283 7.3331 7.3553 7.4998 7.5478 7.5903 8.1674 8.2217 8.6604 8.7162 9.1238 9.2078 10.4648 10.5259 10.5261 10.6474 10.7890 10.8813 12.9371 12.9628 13.7721 13.8463 14.0538 14.0830 14.2179 14.2511 14.6740 14.6818 14.7007 14.7173 15.3637 15.3677 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.5774 0.2117 ( 5294 PWs) bands (ev): -30.7909 -30.7909 -30.7832 -30.7832 -11.8158 -11.8155 -11.7901 -11.7898 -10.4111 -10.4104 -10.4001 -10.3999 -10.3836 -10.3829 -10.3269 -10.3254 -9.4243 -9.4234 -9.4204 -9.4201 -9.4122 -9.4092 -9.4053 -9.4044 -8.3991 -8.3984 -8.3976 -8.3955 -8.3909 -8.3904 -8.3884 -8.3868 -8.3799 -8.3795 -8.3782 -8.3778 4.3795 4.3801 4.4099 4.4126 6.5625 6.6233 6.6458 6.6509 6.7319 6.7792 6.8785 6.9717 7.0123 7.0136 7.0858 7.1102 7.2366 7.2628 7.2681 7.3199 7.4708 7.5312 7.6372 7.6387 8.0211 8.0735 8.3329 8.3518 9.5163 9.5503 10.2147 10.2307 10.9759 11.0133 11.2096 11.2213 13.0211 13.0465 13.3310 13.3369 14.0078 14.0139 14.4780 14.4832 14.6250 14.6281 14.9568 14.9729 15.3444 15.3588 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 12.1892 ev ! total energy = -661.71401319 Ry Harris-Foulkes estimate = -661.71401318 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -158.84213053 Ry hartree contribution = 132.45139045 Ry xc contribution = -176.84220628 Ry ewald contribution = -458.48103331 Ry smearing contrib. (-TS) = -0.00003351 Ry convergence has been achieved in 10 iterations Writing output data file YAgSn.save init_run : 7.66s CPU 27.82s WALL ( 1 calls) electrons : 80.24s CPU 83.79s WALL ( 1 calls) Called by init_run: wfcinit : 2.47s CPU 5.00s WALL ( 1 calls) potinit : 0.54s CPU 3.06s WALL ( 1 calls) Called by electrons: c_bands : 64.91s CPU 65.86s WALL ( 11 calls) sum_band : 9.74s CPU 10.38s WALL ( 11 calls) v_of_rho : 0.39s CPU 1.29s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.37s CPU 0.66s WALL ( 11 calls) newd : 4.64s CPU 5.15s WALL ( 11 calls) mix_rho : 0.68s CPU 1.55s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.12s WALL ( 230 calls) cegterg : 62.78s CPU 63.38s WALL ( 110 calls) Called by sum_band: sum_band:bec : 1.11s CPU 1.14s WALL ( 110 calls) addusdens : 1.51s CPU 1.51s WALL ( 11 calls) Called by *egterg: h_psi : 29.14s CPU 30.40s WALL ( 469 calls) s_psi : 4.11s CPU 4.23s WALL ( 469 calls) g_psi : 0.05s CPU 0.18s WALL ( 349 calls) cdiaghg : 19.92s CPU 20.90s WALL ( 449 calls) cegterg:over : 5.09s CPU 4.98s WALL ( 349 calls) cegterg:upda : 1.03s CPU 1.10s WALL ( 349 calls) cegterg:last : 0.52s CPU 0.55s WALL ( 110 calls) Called by h_psi: h_psi:vloc : 21.47s CPU 21.78s WALL ( 469 calls) h_psi:vnl : 7.63s CPU 8.54s WALL ( 469 calls) add_vuspsi : 2.99s CPU 3.17s WALL ( 469 calls) General routines calbec : 6.41s CPU 6.77s WALL ( 579 calls) fft : 1.17s CPU 3.02s WALL ( 335 calls) ffts : 0.05s CPU 0.17s WALL ( 88 calls) fftw : 25.11s CPU 25.22s WALL ( 116796 calls) interpolate : 0.15s CPU 0.39s WALL ( 88 calls) Parallel routines fft_scatter : 17.41s CPU 17.43s WALL ( 117219 calls) PWSCF : 1m35.52s CPU 2m45.84s WALL This run was terminated on: 23: 6:15 17Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=