Program PWSCF v.5.1.1 starts on 13Oct2015 at 14:16:36 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 58.0 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 = 8.07E-05, avg # of iterations = 5.0 total cpu time spent up to now is 77.1 secs total energy = -661.71180406 Ry Harris-Foulkes estimate = -661.73647804 Ry estimated scf accuracy < 0.08531059 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-04, avg # of iterations = 2.0 total cpu time spent up to now is 83.3 secs total energy = -661.71232836 Ry Harris-Foulkes estimate = -661.71806648 Ry estimated scf accuracy < 0.02292843 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.18E-05, avg # of iterations = 2.3 total cpu time spent up to now is 89.1 secs total energy = -661.71333902 Ry Harris-Foulkes estimate = -661.71396128 Ry estimated scf accuracy < 0.00495890 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.89E-06, avg # of iterations = 4.8 total cpu time spent up to now is 96.5 secs total energy = -661.71384217 Ry Harris-Foulkes estimate = -661.71387548 Ry estimated scf accuracy < 0.00065696 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 102.9 secs total energy = -661.71392760 Ry Harris-Foulkes estimate = -661.71395063 Ry estimated scf accuracy < 0.00010850 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.51E-07, avg # of iterations = 2.2 total cpu time spent up to now is 108.3 secs total energy = -661.71392919 Ry Harris-Foulkes estimate = -661.71393575 Ry estimated scf accuracy < 0.00002353 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.27E-08, avg # of iterations = 4.2 total cpu time spent up to now is 115.9 secs total energy = -661.71393552 Ry Harris-Foulkes estimate = -661.71393818 Ry estimated scf accuracy < 0.00000735 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 3.0 total cpu time spent up to now is 122.1 secs total energy = -661.71393653 Ry Harris-Foulkes estimate = -661.71393654 Ry estimated scf accuracy < 0.00000033 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.62E-10, avg # of iterations = 4.1 total cpu time spent up to now is 131.3 secs total energy = -661.71393661 Ry Harris-Foulkes estimate = -661.71393680 Ry estimated scf accuracy < 0.00000043 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.62E-10, avg # of iterations = 3.0 total cpu time spent up to now is 137.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5263 PWs) bands (ev): -30.7982 -30.7982 -30.7824 -30.7824 -11.8247 -11.8247 -11.7690 -11.7690 -10.4482 -10.4482 -10.3980 -10.3980 -10.3608 -10.3608 -10.2732 -10.2732 -9.4272 -9.4272 -9.4210 -9.4210 -9.4080 -9.4080 -9.3931 -9.3931 -8.3999 -8.3999 -8.3983 -8.3983 -8.3978 -8.3978 -8.3820 -8.3820 -8.3772 -8.3772 -8.3759 -8.3759 2.9425 2.9425 4.3306 4.3306 6.3239 6.3239 6.4805 6.4805 6.6024 6.6024 6.6945 6.6945 6.8973 6.8973 7.0371 7.0371 7.1264 7.1264 7.1807 7.1807 7.3978 7.3978 7.5957 7.5957 8.0092 8.0092 10.8887 10.8887 11.0228 11.0228 12.0719 12.0719 12.8776 12.8776 12.8806 12.8806 13.2830 13.2830 13.5301 13.5301 13.7413 13.7413 13.8087 13.8087 14.0481 14.0481 14.1440 14.1440 14.8598 14.8598 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 0.9998 0.9998 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): -30.7943 -30.7943 -30.7864 -30.7864 -11.8091 -11.8091 -11.7814 -11.7814 -10.4077 -10.4077 -10.3889 -10.3889 -10.3703 -10.3703 -10.3203 -10.3203 -9.4221 -9.4221 -9.4139 -9.4139 -9.4125 -9.4125 -9.3999 -9.3999 -8.3985 -8.3985 -8.3973 -8.3973 -8.3927 -8.3927 -8.3818 -8.3818 -8.3815 -8.3815 -8.3792 -8.3792 3.2274 3.2274 3.9082 3.9082 6.3634 6.3634 6.4416 6.4416 6.6264 6.6264 6.7030 6.7030 6.8225 6.8225 6.8516 6.8516 7.1808 7.1808 7.1850 7.1850 7.2413 7.2413 7.3190 7.3190 9.5042 9.5042 11.2539 11.2539 11.3987 11.3987 11.5293 11.5293 12.2207 12.2207 12.3900 12.3900 13.1288 13.1288 13.1696 13.1696 13.1917 13.1917 13.6794 13.6794 13.9651 13.9651 14.0406 14.0406 15.7193 15.7193 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 0.0970 0.0970 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): -30.7978 -30.7978 -30.7821 -30.7821 -11.8275 -11.8265 -11.7737 -11.7722 -10.4501 -10.4477 -10.4004 -10.4002 -10.3682 -10.3680 -10.2802 -10.2731 -9.4269 -9.4240 -9.4213 -9.4138 -9.4097 -9.4095 -9.4011 -9.3991 -8.4001 -8.3987 -8.3982 -8.3961 -8.3937 -8.3937 -8.3844 -8.3827 -8.3803 -8.3788 -8.3780 -8.3776 3.3012 3.3039 4.3340 4.3440 6.4182 6.4239 6.4757 6.4911 6.6069 6.6697 6.7742 6.8314 6.8849 6.8937 6.9454 7.0281 7.1582 7.1728 7.2001 7.2119 7.2671 7.3321 7.8680 7.9907 8.2627 8.2682 9.8208 9.8479 10.9311 10.9356 11.0844 11.0889 11.5938 11.6059 11.7494 11.7801 12.5750 12.6056 13.7556 13.7609 13.8683 13.8814 14.4280 14.5339 14.9141 14.9392 14.9945 15.0694 15.2860 15.3260 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): -30.7939 -30.7939 -30.7860 -30.7860 -11.8124 -11.8113 -11.7855 -11.7842 -10.4110 -10.4074 -10.3926 -10.3922 -10.3760 -10.3760 -10.3256 -10.3200 -9.4249 -9.4209 -9.4196 -9.4153 -9.4093 -9.4087 -9.4035 -9.4021 -8.3995 -8.3985 -8.3977 -8.3965 -8.3910 -8.3905 -8.3859 -8.3853 -8.3813 -8.3790 -8.3788 -8.3782 3.5403 3.5440 4.0621 4.0694 6.4081 6.4226 6.4461 6.4528 6.6088 6.6663 6.6814 6.7658 6.8593 6.8788 6.8958 6.9068 7.1467 7.1816 7.1952 7.2577 7.2663 7.2915 7.4279 7.4756 9.4506 9.4562 10.2509 10.2554 10.5310 10.5485 11.1442 11.1491 11.4935 11.5077 11.7645 11.7802 12.7975 12.8143 13.2700 13.2859 13.6699 13.6760 14.1343 14.1383 14.4930 14.5166 14.8070 14.8193 15.1053 15.1428 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): -30.7971 -30.7971 -30.7815 -30.7815 -11.8311 -11.8305 -11.7795 -11.7786 -10.4514 -10.4499 -10.4038 -10.4033 -10.3802 -10.3801 -10.2836 -10.2797 -9.4252 -9.4237 -9.4212 -9.4200 -9.4156 -9.4082 -9.4026 -9.3998 -8.4003 -8.3992 -8.3970 -8.3959 -8.3933 -8.3918 -8.3856 -8.3852 -8.3811 -8.3798 -8.3771 -8.3766 4.0780 4.0815 4.3571 4.3653 6.4647 6.5602 6.5641 6.5993 6.7196 6.7684 6.7933 6.9219 6.9462 6.9847 7.0550 7.1297 7.2200 7.2566 7.2774 7.3006 7.3146 7.3393 7.7332 7.8411 8.1130 8.1498 9.3310 9.3390 9.7601 9.8231 10.5553 10.5589 10.8580 10.8819 10.9444 10.9655 12.1429 12.1452 13.7125 13.7651 14.1239 14.1915 14.3485 14.3648 14.7175 14.7409 15.0761 15.1113 15.2670 15.2779 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 0.9704 0.9650 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): -30.7932 -30.7932 -30.7854 -30.7854 -11.8166 -11.8159 -11.7908 -11.7900 -10.4129 -10.4105 -10.3980 -10.3974 -10.3859 -10.3856 -10.3283 -10.3253 -9.4234 -9.4210 -9.4190 -9.4154 -9.4136 -9.4129 -9.4062 -9.4042 -8.3997 -8.3981 -8.3977 -8.3968 -8.3913 -8.3905 -8.3876 -8.3867 -8.3798 -8.3793 -8.3778 -8.3774 4.1780 4.1831 4.3217 4.3294 6.4791 6.5281 6.5436 6.5711 6.7144 6.7380 6.8137 6.8983 6.9512 6.9685 7.0065 7.0658 7.2265 7.2309 7.2884 7.3091 7.3458 7.3953 7.5482 7.6607 8.1722 8.1855 8.7482 8.7674 10.5882 10.6111 10.6748 10.6787 10.8633 10.8644 11.4113 11.4182 12.4920 12.4983 13.1946 13.2142 14.3085 14.3198 14.4125 14.4260 14.5538 14.5544 14.7696 14.7762 15.0553 15.0784 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): -30.7972 -30.7972 -30.7816 -30.7816 -11.8305 -11.8295 -11.7785 -11.7772 -10.4514 -10.4492 -10.4032 -10.4027 -10.3782 -10.3769 -10.2841 -10.2777 -9.4253 -9.4234 -9.4169 -9.4163 -9.4127 -9.4110 -9.4068 -9.4020 -8.4013 -8.3972 -8.3969 -8.3948 -8.3903 -8.3900 -8.3883 -8.3864 -8.3823 -8.3800 -8.3779 -8.3773 3.8792 3.8833 4.3645 4.3775 6.4717 6.4849 6.5457 6.6348 6.6644 6.7052 6.7974 6.9091 6.9547 6.9871 7.0470 7.1096 7.1675 7.1953 7.2591 7.2721 7.3052 7.3586 7.9194 8.0150 8.3921 8.4524 9.5183 9.5375 9.6071 9.6492 9.8942 9.8968 11.0336 11.0466 11.3892 11.4051 12.6043 12.6203 13.9855 14.0152 14.0605 14.0813 14.3882 14.3917 14.7252 14.7288 14.8004 14.8401 15.0110 15.0442 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): -30.7933 -30.7933 -30.7855 -30.7855 -11.8159 -11.8149 -11.7899 -11.7887 -10.4131 -10.4097 -10.3979 -10.3973 -10.3829 -10.3823 -10.3286 -10.3236 -9.4244 -9.4235 -9.4192 -9.4179 -9.4107 -9.4086 -9.4069 -9.4026 -8.4006 -8.3982 -8.3967 -8.3963 -8.3905 -8.3899 -8.3875 -8.3867 -8.3807 -8.3792 -8.3784 -8.3779 4.0241 4.0302 4.2749 4.2857 6.4630 6.4829 6.5754 6.5868 6.6228 6.6406 6.7814 6.8363 6.9563 6.9708 7.0037 7.0306 7.1734 7.1791 7.2513 7.2952 7.3440 7.3790 7.5343 7.6314 8.7390 8.7483 9.1671 9.1739 10.1564 10.1750 10.3302 10.3310 10.9686 10.9692 11.5121 11.5445 12.8851 12.9079 13.4001 13.4171 13.7070 13.7142 14.3301 14.3399 14.7375 14.7472 15.1474 15.1590 15.2770 15.3011 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): -30.7968 -30.7968 -30.7814 -30.7814 -11.8321 -11.8319 -11.7809 -11.7806 -10.4517 -10.4511 -10.4050 -10.4044 -10.3837 -10.3823 -10.2846 -10.2826 -9.4243 -9.4241 -9.4225 -9.4183 -9.4115 -9.4101 -9.4049 -9.4040 -8.4002 -8.3991 -8.3986 -8.3943 -8.3919 -8.3900 -8.3865 -8.3857 -8.3806 -8.3805 -8.3777 -8.3776 4.3489 4.3500 4.3807 4.3856 6.5570 6.6090 6.6640 6.7060 6.7689 6.8250 6.8516 7.0178 7.0295 7.0760 7.1164 7.1383 7.2010 7.3088 7.3322 7.3366 7.3594 7.5058 7.5522 7.5959 8.1666 8.2203 8.6603 8.7156 9.1235 9.2077 10.4658 10.5270 10.5300 10.6499 10.7846 10.8757 12.9355 12.9602 13.7673 13.8411 14.0474 14.0765 14.2138 14.2478 14.6702 14.6778 14.7003 14.7171 15.3656 15.3694 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): -30.7930 -30.7930 -30.7852 -30.7852 -11.8178 -11.8175 -11.7922 -11.7919 -10.4131 -10.4124 -10.4022 -10.4021 -10.3857 -10.3850 -10.3290 -10.3274 -9.4243 -9.4235 -9.4205 -9.4202 -9.4121 -9.4089 -9.4053 -9.4043 -8.3993 -8.3985 -8.3978 -8.3957 -8.3908 -8.3904 -8.3884 -8.3868 -8.3799 -8.3795 -8.3782 -8.3778 4.3806 4.3812 4.4108 4.4135 6.5672 6.6278 6.6504 6.6548 6.7366 6.7835 6.8831 6.9761 7.0173 7.0184 7.0904 7.1140 7.2414 7.2680 7.2735 7.3245 7.4746 7.5353 7.6423 7.6435 8.0204 8.0727 8.3327 8.3513 9.5162 9.5503 10.2153 10.2307 10.9767 11.0142 11.2096 11.2212 13.0190 13.0435 13.3256 13.3315 14.0029 14.0086 14.4746 14.4797 14.6212 14.6236 14.9496 14.9657 15.3512 15.3654 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 12.1904 ev ! total energy = -661.71393669 Ry Harris-Foulkes estimate = -661.71393668 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -158.80962873 Ry hartree contribution = 132.43709685 Ry xc contribution = -176.84205674 Ry ewald contribution = -458.49930823 Ry smearing contrib. (-TS) = -0.00003984 Ry convergence has been achieved in 10 iterations Writing output data file YAgSn.save init_run : 6.49s CPU 24.63s WALL ( 1 calls) electrons : 76.20s CPU 79.95s WALL ( 1 calls) Called by init_run: wfcinit : 2.87s CPU 3.60s WALL ( 1 calls) potinit : 0.35s CPU 2.88s WALL ( 1 calls) Called by electrons: c_bands : 62.70s CPU 63.49s WALL ( 11 calls) sum_band : 8.92s CPU 9.42s WALL ( 11 calls) v_of_rho : 0.27s CPU 1.47s WALL ( 11 calls) v_h : 0.01s CPU 0.12s WALL ( 11 calls) v_xc : 0.26s CPU 1.01s WALL ( 11 calls) newd : 4.23s CPU 4.74s WALL ( 11 calls) mix_rho : 0.33s CPU 1.55s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.11s WALL ( 230 calls) cegterg : 60.67s CPU 61.38s WALL ( 110 calls) Called by sum_band: sum_band:bec : 1.11s CPU 1.15s WALL ( 110 calls) addusdens : 1.48s CPU 1.50s WALL ( 11 calls) Called by *egterg: h_psi : 28.70s CPU 29.31s WALL ( 477 calls) s_psi : 4.00s CPU 4.13s WALL ( 477 calls) g_psi : 0.06s CPU 0.05s WALL ( 357 calls) cdiaghg : 19.59s CPU 19.76s WALL ( 457 calls) cegterg:over : 4.55s CPU 4.57s WALL ( 357 calls) cegterg:upda : 1.01s CPU 1.08s WALL ( 357 calls) cegterg:last : 0.52s CPU 0.54s WALL ( 110 calls) Called by h_psi: h_psi:vloc : 20.62s CPU 21.01s WALL ( 477 calls) h_psi:vnl : 8.03s CPU 8.23s WALL ( 477 calls) add_vuspsi : 2.91s CPU 3.04s WALL ( 477 calls) General routines calbec : 6.83s CPU 6.84s WALL ( 587 calls) fft : 0.67s CPU 2.71s WALL ( 335 calls) ffts : 0.03s CPU 0.18s WALL ( 88 calls) fftw : 23.58s CPU 23.76s WALL ( 116456 calls) interpolate : 0.13s CPU 0.39s WALL ( 88 calls) Parallel routines fft_scatter : 15.58s CPU 15.81s WALL ( 116879 calls) PWSCF : 1m30.92s CPU 2m24.89s WALL This run was terminated on: 14:19: 0 13Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=