Program PWSCF v.5.1.1 starts on 13Oct2015 at 22: 3:47 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 file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 48 21 6 3196 905 138 Max 49 22 7 3209 932 144 Sum 2347 1027 301 153895 44183 6755 bravais-lattice index = 14 lattice parameter (alat) = 8.9841 a.u. unit-cell volume = 1044.8610 (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 = 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)= 8.984135 celldm(2)= 1.000000 celldm(3)= 1.663792 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 1.663792 ) 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 0.601037 ) 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 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 atomic species valence mass pseudopotential Bi 5.00 208.98040 Bi( 1.00) Ca 10.00 40.07800 Ca( 1.00) Au 11.00 196.96660 Au( 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 ) ( -0.8318960 ) 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 ) ( -0.8318960 ) 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 ) ( -0.8318960 ) 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 ) ( -0.8318960 ) 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 ) ( -0.8318960 ) 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 ) ( -0.8318960 ) 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 0.2003456), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2003456), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2003456), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2003456), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2003456), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2003456), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2003456), 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: 153895 G-vectors FFT dimensions: ( 60, 60, 100) Smooth grid: 44183 G-vectors FFT dimensions: ( 40, 40, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 248, 62) NL pseudopotentials 0.32 Mb ( 124, 168) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.02 Mb ( 3209) G-vector shells 0.01 Mb ( 1592) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.94 Mb ( 248, 248) Each subspace H/S matrix 0.94 Mb ( 248, 248) Each matrix 0.32 Mb ( 168, 2, 62) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 51.98835, renormalised to 52.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 45.1 secs per-process dynamical memory: 49.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.59E-04, avg # of iterations = 7.3 total cpu time spent up to now is 68.4 secs total energy = -342.84906584 Ry Harris-Foulkes estimate = -343.00833182 Ry estimated scf accuracy < 0.38063311 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.32E-04, avg # of iterations = 2.3 total cpu time spent up to now is 74.6 secs total energy = -342.91659825 Ry Harris-Foulkes estimate = -342.91920340 Ry estimated scf accuracy < 0.02025987 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.90E-05, avg # of iterations = 6.1 total cpu time spent up to now is 84.7 secs total energy = -342.92703134 Ry Harris-Foulkes estimate = -342.92938599 Ry estimated scf accuracy < 0.01145620 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.20E-05, avg # of iterations = 4.4 total cpu time spent up to now is 90.7 secs total energy = -342.92834744 Ry Harris-Foulkes estimate = -342.92810678 Ry estimated scf accuracy < 0.00303825 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.84E-06, avg # of iterations = 10.1 total cpu time spent up to now is 101.4 secs total energy = -342.92844636 Ry Harris-Foulkes estimate = -342.92892442 Ry estimated scf accuracy < 0.00090369 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.74E-06, avg # of iterations = 6.4 total cpu time spent up to now is 109.5 secs total energy = -342.92867688 Ry Harris-Foulkes estimate = -342.92866361 Ry estimated scf accuracy < 0.00004428 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.52E-08, avg # of iterations = 5.4 total cpu time spent up to now is 122.1 secs total energy = -342.92866697 Ry Harris-Foulkes estimate = -342.92872096 Ry estimated scf accuracy < 0.00008319 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.52E-08, avg # of iterations = 4.9 total cpu time spent up to now is 131.5 secs total energy = -342.92868751 Ry Harris-Foulkes estimate = -342.92870596 Ry estimated scf accuracy < 0.00002780 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.35E-08, avg # of iterations = 4.1 total cpu time spent up to now is 138.7 secs total energy = -342.92869766 Ry Harris-Foulkes estimate = -342.92870180 Ry estimated scf accuracy < 0.00000966 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.86E-08, avg # of iterations = 2.4 total cpu time spent up to now is 144.4 secs total energy = -342.92869896 Ry Harris-Foulkes estimate = -342.92869927 Ry estimated scf accuracy < 0.00000058 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.12E-09, avg # of iterations = 4.9 total cpu time spent up to now is 153.1 secs total energy = -342.92869929 Ry Harris-Foulkes estimate = -342.92869933 Ry estimated scf accuracy < 0.00000010 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-10, avg # of iterations = 3.6 total cpu time spent up to now is 159.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5529 PWs) bands (ev): -32.2061 -32.2061 -32.2017 -32.2017 -13.4973 -13.4973 -13.4733 -13.4733 -13.1412 -13.1412 -13.0986 -13.0986 -13.0931 -13.0931 -13.0900 -13.0900 -2.4346 -2.4346 -1.8090 -1.8090 3.4724 3.4724 3.5736 3.5736 3.7435 3.7435 3.9600 3.9600 4.1053 4.1053 4.3059 4.3059 4.5762 4.5762 5.1367 5.1367 5.1475 5.1475 5.4419 5.4419 5.7472 5.7472 8.0437 8.0437 8.0656 8.0656 8.7808 8.7808 8.9673 8.9673 9.2042 9.2042 10.3999 10.3999 10.5037 10.5037 10.8444 10.8444 11.1059 11.1059 11.1472 11.1472 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 0.0000 0.2003 ( 5504 PWs) bands (ev): -32.2050 -32.2050 -32.2028 -32.2028 -13.4904 -13.4904 -13.4784 -13.4784 -13.1302 -13.1302 -13.1061 -13.1061 -13.0964 -13.0964 -13.0922 -13.0922 -2.2927 -2.2927 -1.9814 -1.9814 3.4962 3.4962 3.5467 3.5467 3.7570 3.7570 3.8205 3.8205 4.1321 4.1321 4.2318 4.2318 4.8710 4.8710 5.0818 5.0818 5.2056 5.2056 5.3567 5.3567 6.1877 6.1877 7.2958 7.2958 8.3150 8.3150 8.8434 8.8434 9.1077 9.1077 9.3495 9.3495 9.8080 9.8080 9.9013 9.9013 11.2500 11.2501 11.3374 11.3374 11.5279 11.5279 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 5505 PWs) bands (ev): -32.2058 -32.2058 -32.2015 -32.2015 -13.4989 -13.4968 -13.4765 -13.4743 -13.1425 -13.1401 -13.1035 -13.1027 -13.0941 -13.0931 -13.0930 -13.0925 -2.2817 -2.2815 -1.7539 -1.7433 3.4951 3.5083 3.5615 3.5853 3.7081 3.7997 3.8718 3.9407 4.1962 4.2463 4.2592 4.3095 4.6072 4.7096 5.1101 5.1298 5.1307 5.1997 5.4757 5.4771 5.6684 5.7973 7.0362 7.1249 7.3978 7.4226 8.1309 8.1758 8.5716 8.8287 9.5479 9.5992 9.9468 10.0615 10.4592 10.5255 10.8167 10.9342 11.3935 11.4584 11.5856 11.7292 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 0.9983 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 0.2003 ( 5521 PWs) bands (ev): -32.2048 -32.2048 -32.2026 -32.2026 -13.4924 -13.4903 -13.4813 -13.4791 -13.1317 -13.1292 -13.1087 -13.1057 -13.1001 -13.0995 -13.0954 -13.0953 -2.1586 -2.1568 -1.8955 -1.8884 3.4916 3.5105 3.5275 3.5465 3.7190 3.7906 3.7970 3.8153 4.1634 4.1947 4.2081 4.2376 4.8867 4.9351 5.0243 5.0972 5.2331 5.2668 5.3823 5.4032 6.1503 6.1610 6.8988 6.9167 7.4193 7.5695 8.2492 8.3649 8.4735 8.5282 9.0230 9.0677 10.0970 10.1582 10.4576 10.6234 11.0955 11.1556 11.3259 11.4816 11.5648 11.5887 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 ( 5497 PWs) bands (ev): -32.2053 -32.2053 -32.2011 -32.2011 -13.5001 -13.4979 -13.4808 -13.4785 -13.1428 -13.1402 -13.1126 -13.1113 -13.0990 -13.0988 -13.0943 -13.0933 -1.9311 -1.9277 -1.6391 -1.6238 3.4373 3.4923 3.5734 3.6276 3.7793 3.8691 3.8851 3.9170 4.1633 4.2263 4.2599 4.3137 4.7586 4.9729 5.0633 5.1476 5.1659 5.3150 5.4507 5.4968 5.6148 5.8521 6.0767 6.1535 6.4052 6.5777 7.5958 7.6469 7.8881 7.9396 8.5491 8.6619 9.9170 9.9391 10.3018 10.3127 11.5231 11.6592 11.7119 11.8809 12.0271 12.0328 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 0.2003 ( 5506 PWs) bands (ev): -32.2043 -32.2043 -32.2022 -32.2022 -13.4944 -13.4923 -13.4848 -13.4826 -13.1326 -13.1298 -13.1139 -13.1108 -13.1035 -13.1028 -13.1016 -13.1012 -1.8548 -1.8542 -1.7102 -1.7003 3.4306 3.4828 3.5042 3.5662 3.7511 3.7946 3.8574 3.8922 4.1517 4.1672 4.1954 4.2232 4.9577 4.9992 5.0194 5.0906 5.2744 5.3920 5.4403 5.4829 5.7346 5.7965 6.0070 6.0287 6.9488 7.1439 7.7087 7.7522 7.9009 7.9123 8.4687 8.5299 9.7844 9.8091 10.6477 10.7377 10.8000 10.8397 11.5784 11.7723 12.0264 12.0450 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 0.0007 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 5510 PWs) bands (ev): -32.2051 -32.2051 -32.2009 -32.2009 -13.4997 -13.4997 -13.4819 -13.4819 -13.1417 -13.1417 -13.1164 -13.1164 -13.1017 -13.1017 -13.0940 -13.0940 -1.6907 -1.6907 -1.6083 -1.6083 3.4133 3.4133 3.6059 3.6059 3.8797 3.8797 3.9486 3.9486 4.0515 4.0515 4.3000 4.3000 4.9448 4.9448 5.1541 5.1541 5.3768 5.3768 5.4229 5.4229 5.5833 5.5833 5.6325 5.6325 6.5260 6.5260 7.3874 7.3874 7.5214 7.5214 8.1590 8.1590 9.8533 9.8533 10.1796 10.1796 11.7678 11.7678 11.9458 11.9458 12.3362 12.3365 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 0.2003 ( 5510 PWs) bands (ev): -32.2041 -32.2041 -32.2020 -32.2020 -13.4944 -13.4944 -13.4856 -13.4856 -13.1318 -13.1318 -13.1160 -13.1160 -13.1045 -13.1045 -13.1034 -13.1034 -1.6655 -1.6655 -1.6241 -1.6241 3.4320 3.4320 3.5438 3.5438 3.8692 3.8692 3.9406 3.9406 4.0205 4.0205 4.1370 4.1370 5.0026 5.0026 5.0734 5.0734 5.4067 5.4067 5.4796 5.4796 5.5062 5.5062 5.5892 5.5892 7.1025 7.1025 7.4741 7.4741 7.6295 7.6295 8.2714 8.2714 9.8419 9.8419 10.3311 10.3311 11.1545 11.1545 11.2128 11.2128 12.3431 12.3445 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 ( 5512 PWs) bands (ev): -32.2055 -32.2055 -32.2012 -32.2012 -13.4999 -13.4975 -13.4799 -13.4773 -13.1428 -13.1399 -13.1102 -13.1090 -13.0975 -13.0974 -13.0949 -13.0933 -2.0290 -2.0270 -1.6649 -1.6499 3.5070 3.5149 3.5893 3.6519 3.6823 3.8419 3.8926 3.9044 4.2052 4.2671 4.2870 4.2968 4.6394 4.9716 5.0238 5.1125 5.1828 5.2628 5.5079 5.5085 5.6079 5.8807 6.4738 6.4893 6.5099 6.7096 7.2475 7.2848 8.0708 8.1865 8.8559 9.0277 10.0689 10.2631 10.8514 10.9557 11.0132 11.1418 11.7142 11.7659 12.0557 12.2223 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 0.2003 ( 5502 PWs) bands (ev): -32.2044 -32.2044 -32.2023 -32.2023 -13.4941 -13.4916 -13.4840 -13.4815 -13.1324 -13.1294 -13.1119 -13.1081 -13.1041 -13.1030 -13.1001 -13.0998 -1.9382 -1.9367 -1.7568 -1.7469 3.4720 3.4866 3.5576 3.5763 3.6895 3.7508 3.8587 3.8643 4.1734 4.2171 4.2180 4.2341 4.9121 4.9751 5.0559 5.0584 5.2855 5.3014 5.4528 5.4721 5.9018 5.9591 6.2677 6.2879 7.0068 7.1830 7.5308 7.5558 7.8865 7.9896 8.4909 8.6713 10.3308 10.3468 10.8625 11.0197 11.1319 11.1371 11.3937 11.5290 11.6144 11.6875 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 ( 5509 PWs) bands (ev): -32.2051 -32.2051 -32.2009 -32.2009 -13.5004 -13.4992 -13.4823 -13.4810 -13.1421 -13.1406 -13.1161 -13.1155 -13.1018 -13.1017 -13.0955 -13.0946 -1.7249 -1.7180 -1.5893 -1.5762 3.5210 3.5503 3.6427 3.6766 3.8394 3.8778 3.9004 3.9597 4.0394 4.1582 4.2919 4.3231 4.7304 4.8574 5.0809 5.2391 5.2605 5.3547 5.4147 5.4733 5.5862 5.6706 5.7277 5.8053 6.1452 6.5214 6.8505 7.0121 7.4813 7.6023 8.1068 8.2830 10.1506 10.4310 10.7981 10.8825 11.5654 11.6332 11.9050 11.9954 12.1205 12.2064 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 0.2003 ( 5497 PWs) bands (ev): -32.2041 -32.2041 -32.2020 -32.2020 -13.4952 -13.4940 -13.4858 -13.4846 -13.1321 -13.1305 -13.1153 -13.1138 -13.1066 -13.1055 -13.1040 -13.1037 -1.6844 -1.6821 -1.6167 -1.6090 3.5034 3.5383 3.5911 3.6344 3.7688 3.7956 3.9208 3.9463 4.0655 4.1262 4.1674 4.2064 4.8407 4.8664 5.1110 5.1921 5.2969 5.3474 5.4394 5.4914 5.5540 5.6155 5.6544 5.7268 6.5931 6.8057 7.1164 7.2632 7.4523 7.6948 8.1887 8.3661 10.1593 10.2787 10.7703 10.8788 11.2485 11.4368 11.5742 11.6889 12.0385 12.1043 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 ( 5502 PWs) bands (ev): -32.2050 -32.2050 -32.2008 -32.2008 -13.5001 -13.5001 -13.4826 -13.4826 -13.1409 -13.1409 -13.1176 -13.1175 -13.1031 -13.1030 -13.0963 -13.0963 -1.6042 -1.5860 -1.5770 -1.5770 3.6041 3.7101 3.7101 3.8191 3.8728 3.8728 4.0242 4.0372 4.0372 4.0776 4.3626 4.3626 4.5265 4.5265 5.0538 5.2053 5.2053 5.3567 5.3567 5.4663 5.4742 5.4742 5.6196 5.8722 5.8799 5.8799 7.1169 7.1169 7.3616 7.4980 7.7796 7.7796 10.4994 11.0234 11.1209 11.1209 11.5522 11.5522 11.8347 11.8348 11.8519 12.1120 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 0.2003 ( 5502 PWs) bands (ev): -32.2040 -32.2040 -32.2018 -32.2018 -13.4953 -13.4953 -13.4858 -13.4858 -13.1308 -13.1308 -13.1149 -13.1149 -13.1082 -13.1082 -13.1058 -13.1057 -1.5949 -1.5857 -1.5722 -1.5722 3.6025 3.7039 3.7312 3.7312 3.8186 3.8186 3.9775 3.9888 3.9888 4.0049 4.2277 4.2277 4.6183 4.6183 5.1685 5.2332 5.2332 5.3373 5.3373 5.3379 5.4856 5.4856 5.7428 5.8337 6.1556 6.1556 6.8386 6.8386 7.7563 7.8378 8.0698 8.0698 10.3760 10.6524 10.7139 10.7139 11.8025 11.8025 11.8194 11.9823 12.1119 12.1119 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 9.6858 ev ! total energy = -342.92869932 Ry Harris-Foulkes estimate = -342.92869932 Ry estimated scf accuracy < 5.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -73.68612181 Ry hartree contribution = 66.43599844 Ry xc contribution = -93.48857896 Ry ewald contribution = -242.18999541 Ry smearing contrib. (-TS) = -0.00000157 Ry convergence has been achieved in 12 iterations Writing output data file CaBiAu.save init_run : 9.73s CPU 20.80s WALL ( 1 calls) electrons : 112.42s CPU 115.04s WALL ( 1 calls) Called by init_run: wfcinit : 2.26s CPU 3.47s WALL ( 1 calls) potinit : 0.45s CPU 1.72s WALL ( 1 calls) Called by electrons: c_bands : 94.58s CPU 95.14s WALL ( 13 calls) sum_band : 11.62s CPU 12.05s WALL ( 13 calls) v_of_rho : 0.28s CPU 1.14s WALL ( 13 calls) v_h : 0.03s CPU 0.05s WALL ( 13 calls) v_xc : 0.23s CPU 0.82s WALL ( 13 calls) newd : 6.00s CPU 6.22s WALL ( 13 calls) mix_rho : 0.36s CPU 1.11s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.24s WALL ( 378 calls) cegterg : 91.99s CPU 92.46s WALL ( 182 calls) Called by sum_band: sum_band:bec : 0.84s CPU 0.88s WALL ( 182 calls) addusdens : 2.54s CPU 2.56s WALL ( 13 calls) Called by *egterg: h_psi : 42.57s CPU 43.65s WALL ( 1188 calls) s_psi : 4.43s CPU 4.53s WALL ( 1188 calls) g_psi : 0.07s CPU 0.10s WALL ( 992 calls) cdiaghg : 31.19s CPU 30.97s WALL ( 1160 calls) cegterg:over : 6.93s CPU 6.69s WALL ( 992 calls) cegterg:upda : 1.75s CPU 2.08s WALL ( 992 calls) cegterg:last : 0.81s CPU 0.87s WALL ( 204 calls) Called by h_psi: h_psi:vloc : 32.87s CPU 33.44s WALL ( 1188 calls) h_psi:vnl : 9.66s CPU 10.09s WALL ( 1188 calls) add_vuspsi : 3.38s CPU 3.77s WALL ( 1188 calls) General routines calbec : 7.96s CPU 7.96s WALL ( 1370 calls) fft : 0.82s CPU 2.32s WALL ( 397 calls) ffts : 0.07s CPU 0.09s WALL ( 104 calls) fftw : 35.41s CPU 35.65s WALL ( 166392 calls) interpolate : 0.25s CPU 0.28s WALL ( 104 calls) Parallel routines fft_scatter : 23.76s CPU 23.62s WALL ( 166893 calls) PWSCF : 2m10.01s CPU 2m47.28s WALL This run was terminated on: 22: 6:33 13Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=