Program PWSCF v.5.1.1 starts on 17Oct2015 at 22:56:22 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 32 21 6 1686 917 138 Max 33 22 7 1693 942 145 Sum 1555 1039 301 81131 44661 6815 bravais-lattice index = 14 lattice parameter (alat) = 9.0920 a.u. unit-cell volume = 1058.9221 (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 = 46.0000 Ry charge density cutoff = 274.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.092039 celldm(2)= 1.000000 celldm(3)= 1.626858 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 1.626858 ) 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 0.614682 ) PseudoPot. # 1 for Bi read from file: /home/autes/Pseudo/Bi_MT_PBE.UPF MD5 check sum: b574f8a1102dd4d1778b4090b55884d0 Pseudo is Norm-conserving, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1283 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Ca read from file: /home/autes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 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 atomic species valence mass pseudopotential Bi 5.00 208.98040 Bi( 1.00) Ca 10.00 40.07800 Ca( 1.00) Ag 11.00 107.86820 Ag( 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 ) ( 0.8134288 ) 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 ) ( 0.8134288 ) 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 ) ( 0.8134288 ) 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 ) ( 0.8134288 ) 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 ) ( 0.8134288 ) 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 ) ( 0.8134288 ) 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 0.2048940), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2048940), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2048940), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2048940), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2048940), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2048940), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2048940), 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: 81131 G-vectors FFT dimensions: ( 48, 48, 80) Smooth grid: 44661 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 254, 62) NL pseudopotentials 0.33 Mb ( 127, 168) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1688) G-vector shells 0.01 Mb ( 812) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.96 Mb ( 254, 248) Each subspace H/S matrix 0.94 Mb ( 248, 248) Each matrix 0.32 Mb ( 168, 2, 62) Arrays for rho mixing 0.56 Mb ( 4608, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 51.98778, renormalised to 52.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 75.4 secs per-process dynamical memory: 44.0 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 8.02E-05, avg # of iterations = 10.6 total cpu time spent up to now is 99.4 secs total energy = -341.27998225 Ry Harris-Foulkes estimate = -341.28413783 Ry estimated scf accuracy < 0.03130866 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.02E-05, avg # of iterations = 2.5 total cpu time spent up to now is 104.7 secs total energy = -341.28011310 Ry Harris-Foulkes estimate = -341.28093236 Ry estimated scf accuracy < 0.01174787 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.26E-05, avg # of iterations = 10.0 total cpu time spent up to now is 114.2 secs total energy = -341.28206238 Ry Harris-Foulkes estimate = -341.28243728 Ry estimated scf accuracy < 0.00193766 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 3.73E-06, avg # of iterations = 12.1 total cpu time spent up to now is 124.7 secs total energy = -341.28246240 Ry Harris-Foulkes estimate = -341.28228479 Ry estimated scf accuracy < 0.00058651 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.13E-06, avg # of iterations = 6.8 total cpu time spent up to now is 132.2 secs total energy = -341.28252663 Ry Harris-Foulkes estimate = -341.28255860 Ry estimated scf accuracy < 0.00005229 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-07, avg # of iterations = 4.9 total cpu time spent up to now is 140.2 secs total energy = -341.28254604 Ry Harris-Foulkes estimate = -341.28255500 Ry estimated scf accuracy < 0.00002257 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.34E-08, avg # of iterations = 4.5 total cpu time spent up to now is 150.4 secs total energy = -341.28255081 Ry Harris-Foulkes estimate = -341.28255224 Ry estimated scf accuracy < 0.00000233 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.48E-09, avg # of iterations = 4.9 total cpu time spent up to now is 157.6 secs total energy = -341.28255160 Ry Harris-Foulkes estimate = -341.28255175 Ry estimated scf accuracy < 0.00000039 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.49E-10, avg # of iterations = 4.6 total cpu time spent up to now is 167.3 secs total energy = -341.28255170 Ry Harris-Foulkes estimate = -341.28255169 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.31E-11, avg # of iterations = 4.5 total cpu time spent up to now is 176.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5599 PWs) bands (ev): -33.0891 -33.0891 -33.0842 -33.0842 -14.3759 -14.3759 -14.3498 -14.3498 -14.0201 -14.0201 -13.9751 -13.9751 -13.9692 -13.9692 -13.9657 -13.9657 -2.8185 -2.8185 -2.2281 -2.2281 2.9608 2.9608 3.0247 3.0247 3.1328 3.1328 3.1493 3.1493 3.3084 3.3084 3.4992 3.4992 3.7708 3.7708 3.7739 3.7739 3.9018 3.9018 3.9255 3.9255 4.3179 4.3179 7.0795 7.0795 7.6812 7.6812 7.8352 7.8352 8.1856 8.1856 8.9867 8.9867 9.4868 9.4868 9.5848 9.5848 9.7923 9.7923 10.0801 10.0801 10.1051 10.1052 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 0.0025 0.0025 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 0.2049 ( 5546 PWs) bands (ev): -33.0878 -33.0878 -33.0854 -33.0854 -14.3682 -14.3682 -14.3553 -14.3553 -14.0085 -14.0085 -13.9830 -13.9830 -13.9726 -13.9726 -13.9679 -13.9679 -2.6836 -2.6836 -2.3898 -2.3898 2.9757 2.9757 3.0075 3.0075 3.1431 3.1431 3.1565 3.1565 3.2791 3.2791 3.3350 3.3350 3.7721 3.7721 3.7928 3.7928 3.8078 3.8078 3.8846 3.8846 5.1732 5.1732 6.6223 6.6223 7.3268 7.3268 7.9299 7.9299 8.1290 8.1290 8.8999 8.8999 9.0772 9.0772 9.1886 9.1886 10.2737 10.2739 10.3129 10.3131 10.6869 10.6870 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 0.5918 0.5918 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 ( 5551 PWs) bands (ev): -33.0889 -33.0889 -33.0840 -33.0840 -14.3767 -14.3757 -14.3519 -14.3509 -14.0206 -14.0195 -13.9785 -13.9782 -13.9699 -13.9691 -13.9679 -13.9679 -2.6869 -2.6861 -2.1899 -2.1880 2.9858 2.9961 3.0331 3.0368 3.1299 3.1739 3.1923 3.2054 3.3162 3.3422 3.3910 3.5365 3.7467 3.7624 3.7767 3.7957 3.8033 3.8673 4.0575 4.1996 4.4204 4.4270 6.1784 6.3505 6.6678 6.7109 7.3010 7.3633 7.7651 7.8627 8.6706 8.7197 9.3033 9.4373 9.5392 9.5928 10.1675 10.2123 10.5851 10.6437 10.8403 10.9680 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 0.2049 ( 5574 PWs) bands (ev): -33.0877 -33.0877 -33.0852 -33.0852 -14.3695 -14.3686 -14.3572 -14.3562 -14.0093 -14.0082 -13.9844 -13.9831 -13.9755 -13.9753 -13.9705 -13.9705 -2.5701 -2.5698 -2.3222 -2.3212 2.9843 2.9981 3.0093 3.0175 3.1370 3.1626 3.1727 3.1780 3.2954 3.3043 3.3245 3.4072 3.7283 3.7379 3.7848 3.8183 3.8306 3.8533 3.9217 3.9554 5.1657 5.2593 6.1018 6.1775 6.5170 6.7947 7.3348 7.4693 7.6154 7.6279 8.2047 8.2242 9.4412 9.4745 9.9015 10.0216 10.2521 10.3019 10.4924 10.6125 10.6794 10.7355 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 ( 5577 PWs) bands (ev): -33.0886 -33.0886 -33.0837 -33.0837 -14.3776 -14.3766 -14.3554 -14.3544 -14.0208 -14.0197 -13.9856 -13.9851 -13.9725 -13.9724 -13.9702 -13.9697 -2.3870 -2.3853 -2.1199 -2.1169 2.9794 3.0185 3.1072 3.1076 3.2037 3.2598 3.2692 3.3574 3.3583 3.3825 3.4348 3.5298 3.7429 3.7719 3.8067 3.8341 3.8377 3.8870 4.0841 4.1931 4.4277 4.7672 5.1592 5.2506 5.4290 5.9698 6.7808 6.8986 6.9879 7.0539 7.7449 7.7533 9.0908 9.0961 9.7208 9.7229 10.7220 10.8168 11.0061 11.0861 11.2036 11.2088 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 0.2049 ( 5588 PWs) bands (ev): -33.0874 -33.0874 -33.0849 -33.0849 -14.3711 -14.3701 -14.3600 -14.3590 -14.0098 -14.0086 -13.9875 -13.9859 -13.9794 -13.9789 -13.9753 -13.9752 -2.3186 -2.3179 -2.1848 -2.1832 2.9889 3.0212 3.0588 3.0810 3.1862 3.2165 3.2540 3.3007 3.3470 3.3836 3.3869 3.4550 3.7284 3.7475 3.8128 3.8365 3.8628 3.9101 3.9649 4.0357 4.6927 4.7844 5.0910 5.0919 6.0922 6.4085 6.8677 6.8944 7.0660 7.1299 7.7582 7.7859 9.1418 9.1532 9.7800 9.8285 10.0688 10.0944 10.8504 10.9852 11.1632 11.1732 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 = 0.0000-0.5774 0.0000 ( 5578 PWs) bands (ev): -33.0884 -33.0884 -33.0836 -33.0836 -14.3776 -14.3776 -14.3566 -14.3566 -14.0204 -14.0204 -13.9887 -13.9887 -13.9747 -13.9747 -13.9701 -13.9701 -2.1777 -2.1777 -2.1236 -2.1236 3.0797 3.0797 3.1283 3.1283 3.3111 3.3111 3.3248 3.3248 3.3664 3.3664 3.5349 3.5349 3.8266 3.8266 3.8582 3.8582 3.9071 3.9071 3.9553 3.9553 4.3852 4.3852 4.7207 4.7207 5.8141 5.8141 6.6067 6.6067 6.7227 6.7227 7.2681 7.2681 8.8992 8.8992 9.8073 9.8073 10.7794 10.7794 11.1557 11.1557 11.4522 11.4523 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 0.6046 0.6046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2049 ( 5580 PWs) bands (ev): -33.0872 -33.0872 -33.0848 -33.0848 -14.3714 -14.3714 -14.3609 -14.3609 -14.0096 -14.0096 -13.9891 -13.9891 -13.9800 -13.9800 -13.9775 -13.9775 -2.1597 -2.1597 -2.1325 -2.1325 3.0729 3.0729 3.1026 3.1026 3.3035 3.3035 3.3166 3.3166 3.3838 3.3838 3.4626 3.4626 3.8323 3.8323 3.8478 3.8478 3.9114 3.9114 3.9608 3.9608 4.3121 4.3121 4.4717 4.4717 6.3093 6.3093 6.6219 6.6219 7.0045 7.0045 7.5426 7.5426 9.2398 9.2398 9.4509 9.4509 10.1642 10.1642 10.6252 10.6252 11.4984 11.4987 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 0.2887-0.0000 ( 5570 PWs) bands (ev): -33.0886 -33.0886 -33.0838 -33.0838 -14.3774 -14.3763 -14.3546 -14.3534 -14.0207 -14.0195 -13.9837 -13.9832 -13.9714 -13.9713 -13.9705 -13.9697 -2.4708 -2.4694 -2.1334 -2.1307 3.0024 3.0121 3.0843 3.1159 3.1497 3.2308 3.2704 3.3310 3.3524 3.3670 3.3682 3.5358 3.7303 3.7400 3.8042 3.8150 3.8478 3.8753 4.1016 4.2105 4.5078 4.8179 5.4371 5.6080 5.6862 5.9661 6.5122 6.5453 7.1655 7.2187 8.0067 8.0310 9.5772 9.7139 9.9631 10.0177 10.3646 10.4389 10.8900 10.9432 11.3627 11.3908 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 0.2049 ( 5580 PWs) bands (ev): -33.0874 -33.0874 -33.0850 -33.0850 -14.3708 -14.3696 -14.3594 -14.3582 -14.0097 -14.0084 -13.9862 -13.9844 -13.9792 -13.9787 -13.9742 -13.9741 -2.3870 -2.3865 -2.2182 -2.2167 3.0032 3.0056 3.0642 3.0748 3.1388 3.1726 3.2648 3.2723 3.3128 3.3358 3.3793 3.4553 3.7225 3.7227 3.8044 3.8309 3.8613 3.8893 3.9581 4.0284 4.9267 5.0854 5.4072 5.4263 6.0815 6.3873 6.7321 6.7410 7.0048 7.0829 7.7640 7.8550 9.7845 9.7858 10.1092 10.1183 10.2289 10.2723 10.6442 10.7205 10.8316 10.8595 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 ( 5565 PWs) bands (ev): -33.0884 -33.0884 -33.0836 -33.0836 -14.3778 -14.3773 -14.3568 -14.3562 -14.0204 -14.0198 -13.9884 -13.9880 -13.9748 -13.9746 -13.9711 -13.9706 -2.2123 -2.2102 -2.0951 -2.0923 3.0927 3.1414 3.1489 3.1931 3.2570 3.2866 3.3193 3.3839 3.3912 3.4402 3.5187 3.5519 3.7181 3.7826 3.8444 3.8687 3.8922 3.9300 4.0019 4.1033 4.3040 4.5335 4.8303 4.8800 5.3150 5.7605 6.0015 6.2403 6.6141 6.6939 7.2357 7.3571 9.6587 9.8381 10.0932 10.1759 10.7585 10.9467 10.9991 11.1549 11.2437 11.2767 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 0.2049 ( 5584 PWs) bands (ev): -33.0872 -33.0872 -33.0848 -33.0848 -14.3717 -14.3711 -14.3611 -14.3606 -14.0096 -14.0089 -13.9881 -13.9872 -13.9818 -13.9814 -13.9777 -13.9776 -2.1787 -2.1777 -2.1199 -2.1184 3.0991 3.1285 3.1533 3.1689 3.2270 3.2436 3.3255 3.3479 3.3939 3.4201 3.4392 3.4809 3.7414 3.7692 3.8312 3.8510 3.9110 3.9182 3.9962 4.0554 4.3707 4.4699 4.6409 4.6993 5.6838 5.8505 6.3381 6.3966 6.7021 6.9809 7.4637 7.5505 9.6732 9.7766 9.8763 9.9521 10.5716 10.7201 10.8349 10.9090 11.1805 11.2363 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 0.5774-0.0000 ( 5556 PWs) bands (ev): -33.0883 -33.0883 -33.0835 -33.0835 -14.3778 -14.3778 -14.3573 -14.3573 -14.0200 -14.0200 -13.9894 -13.9892 -13.9760 -13.9758 -13.9717 -13.9717 -2.1049 -2.1005 -2.1003 -2.1003 3.1704 3.1704 3.2696 3.2859 3.2859 3.3477 3.4262 3.4420 3.4420 3.4952 3.4952 3.6643 3.7722 3.7722 3.8611 3.8611 3.9176 3.9176 3.9613 4.0106 4.2776 4.6072 4.6369 4.6369 4.8000 4.8000 6.2200 6.2200 6.4204 6.8276 6.8938 6.8938 10.2066 10.5775 10.5775 10.5981 10.6880 10.6880 10.7310 10.7310 11.0787 11.2363 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 0.2049 ( 5556 PWs) bands (ev): -33.0871 -33.0871 -33.0847 -33.0847 -14.3718 -14.3718 -14.3614 -14.3614 -14.0090 -14.0090 -13.9863 -13.9862 -13.9848 -13.9848 -13.9790 -13.9789 -2.0997 -2.0975 -2.0961 -2.0961 3.1923 3.1923 3.2625 3.2625 3.2803 3.3297 3.3926 3.4039 3.4039 3.4663 3.4663 3.4970 3.7646 3.7646 3.8064 3.8064 3.9432 3.9432 4.0117 4.0183 4.3054 4.4407 4.5847 4.5847 5.0305 5.0305 5.9367 5.9367 6.9593 7.1708 7.2852 7.2852 9.8971 10.0695 10.0695 10.0876 10.8973 10.8974 11.1343 11.1343 11.2486 11.3160 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 8.9049 ev ! total energy = -341.28255172 Ry Harris-Foulkes estimate = -341.28255171 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -109.40813238 Ry hartree contribution = 83.65891543 Ry xc contribution = -74.59776607 Ry ewald contribution = -240.93550605 Ry smearing contrib. (-TS) = -0.00006265 Ry convergence has been achieved in 10 iterations Writing output data file CaAgBi.save init_run : 4.85s CPU 27.32s WALL ( 1 calls) electrons : 97.50s CPU 101.25s WALL ( 1 calls) Called by init_run: wfcinit : 2.01s CPU 4.52s WALL ( 1 calls) potinit : 0.57s CPU 2.87s WALL ( 1 calls) Called by electrons: c_bands : 83.84s CPU 84.68s WALL ( 11 calls) sum_band : 9.40s CPU 9.80s WALL ( 11 calls) v_of_rho : 0.36s CPU 1.56s WALL ( 11 calls) v_h : 0.01s CPU 0.03s WALL ( 11 calls) v_xc : 0.35s CPU 0.96s WALL ( 11 calls) newd : 3.46s CPU 3.79s WALL ( 11 calls) mix_rho : 0.67s CPU 1.56s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.17s WALL ( 322 calls) cegterg : 81.43s CPU 82.02s WALL ( 154 calls) Called by sum_band: sum_band:bec : 0.82s CPU 0.88s WALL ( 154 calls) addusdens : 1.35s CPU 1.39s WALL ( 11 calls) Called by *egterg: h_psi : 35.06s CPU 36.32s WALL ( 1208 calls) s_psi : 4.05s CPU 4.08s WALL ( 1208 calls) g_psi : 0.09s CPU 0.08s WALL ( 1040 calls) cdiaghg : 30.38s CPU 31.66s WALL ( 1180 calls) cegterg:over : 5.68s CPU 5.42s WALL ( 1040 calls) cegterg:upda : 1.59s CPU 1.90s WALL ( 1040 calls) cegterg:last : 0.76s CPU 0.83s WALL ( 176 calls) Called by h_psi: h_psi:vloc : 26.72s CPU 27.19s WALL ( 1208 calls) h_psi:vnl : 8.28s CPU 9.03s WALL ( 1208 calls) add_vuspsi : 3.19s CPU 3.47s WALL ( 1208 calls) General routines calbec : 7.15s CPU 7.37s WALL ( 1362 calls) fft : 1.09s CPU 2.61s WALL ( 335 calls) ffts : 0.07s CPU 0.08s WALL ( 88 calls) fftw : 29.75s CPU 29.85s WALL ( 138956 calls) interpolate : 0.26s CPU 0.51s WALL ( 88 calls) Parallel routines fft_scatter : 19.43s CPU 19.48s WALL ( 139379 calls) PWSCF : 1m52.44s CPU 3m18.46s WALL This run was terminated on: 22:59:37 17Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=