Program PWSCF v.5.1.1 starts on 15Oct2015 at 2:16:39 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 49 21 6 3257 909 140 Max 50 22 7 3268 952 147 Sum 2395 1039 301 156681 44711 6899 bravais-lattice index = 14 lattice parameter (alat) = 9.0439 a.u. unit-cell volume = 1061.7418 (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)= 9.043851 celldm(2)= 1.000000 celldm(3)= 1.657403 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 1.657403 ) 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 0.603354 ) 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 ) ( 0.8287016 ) 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 ) ( 0.8287016 ) 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 ) ( 0.8287016 ) 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 ) ( 0.8287016 ) 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 ) ( 0.8287016 ) 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 ) ( 0.8287016 ) 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 0.2011178), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2011178), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2011178), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2011178), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2011178), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2011178), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2011178), 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: 156681 G-vectors FFT dimensions: ( 60, 60, 100) Smooth grid: 44711 G-vectors FFT dimensions: ( 40, 40, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 264, 62) NL pseudopotentials 0.34 Mb ( 132, 168) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.02 Mb ( 3268) G-vector shells 0.01 Mb ( 1552) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.00 Mb ( 264, 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 44.3 secs per-process dynamical memory: 49.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.45E-04, avg # of iterations = 7.3 total cpu time spent up to now is 68.0 secs total energy = -342.84754580 Ry Harris-Foulkes estimate = -343.00429771 Ry estimated scf accuracy < 0.37612324 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.23E-04, avg # of iterations = 2.2 total cpu time spent up to now is 74.1 secs total energy = -342.91412640 Ry Harris-Foulkes estimate = -342.91681654 Ry estimated scf accuracy < 0.02079335 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.00E-05, avg # of iterations = 5.2 total cpu time spent up to now is 85.0 secs total energy = -342.92450406 Ry Harris-Foulkes estimate = -342.92674753 Ry estimated scf accuracy < 0.01145442 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.20E-05, avg # of iterations = 4.6 total cpu time spent up to now is 91.0 secs total energy = -342.92590834 Ry Harris-Foulkes estimate = -342.92562420 Ry estimated scf accuracy < 0.00300839 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.79E-06, avg # of iterations = 9.7 total cpu time spent up to now is 101.1 secs total energy = -342.92591518 Ry Harris-Foulkes estimate = -342.92635718 Ry estimated scf accuracy < 0.00066655 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.28E-06, avg # of iterations = 7.3 total cpu time spent up to now is 111.0 secs total energy = -342.92615826 Ry Harris-Foulkes estimate = -342.92626110 Ry estimated scf accuracy < 0.00024733 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.76E-07, avg # of iterations = 2.5 total cpu time spent up to now is 116.9 secs total energy = -342.92621566 Ry Harris-Foulkes estimate = -342.92621450 Ry estimated scf accuracy < 0.00000196 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.77E-09, avg # of iterations = 6.5 total cpu time spent up to now is 127.6 secs total energy = -342.92621494 Ry Harris-Foulkes estimate = -342.92622839 Ry estimated scf accuracy < 0.00002212 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.77E-09, avg # of iterations = 5.4 total cpu time spent up to now is 138.0 secs total energy = -342.92622130 Ry Harris-Foulkes estimate = -342.92622346 Ry estimated scf accuracy < 0.00000412 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.77E-09, avg # of iterations = 4.2 total cpu time spent up to now is 145.5 secs total energy = -342.92622236 Ry Harris-Foulkes estimate = -342.92622241 Ry estimated scf accuracy < 0.00000015 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.95E-10, avg # of iterations = 4.9 total cpu time spent up to now is 153.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5637 PWs) bands (ev): -32.4118 -32.4118 -32.4076 -32.4076 -13.7030 -13.7030 -13.6811 -13.6811 -13.3455 -13.3455 -13.3085 -13.3085 -13.3003 -13.3003 -13.2989 -13.2989 -2.5481 -2.5481 -1.8985 -1.8985 3.4155 3.4155 3.5281 3.5281 3.5315 3.5315 3.6792 3.6792 3.9315 3.9315 4.1964 4.1964 4.4718 4.4718 4.9570 4.9570 5.0067 5.0067 5.2901 5.2901 5.5191 5.5191 7.7063 7.7063 7.7859 7.7859 8.4552 8.4552 8.6592 8.6592 9.2003 9.2003 9.9594 9.9594 10.1676 10.1676 10.8651 10.8651 10.8998 10.8998 10.9315 10.9315 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 0.2011 ( 5558 PWs) bands (ev): -32.4107 -32.4107 -32.4086 -32.4086 -13.6966 -13.6966 -13.6857 -13.6857 -13.3347 -13.3347 -13.3113 -13.3113 -13.3063 -13.3063 -13.3022 -13.3022 -2.4019 -2.4019 -2.0792 -2.0792 3.4415 3.4415 3.4976 3.4976 3.5348 3.5348 3.5611 3.5611 4.0280 4.0280 4.1234 4.1234 4.7212 4.7212 4.9425 4.9425 5.0323 5.0323 5.1969 5.1969 5.9153 5.9153 7.0024 7.0024 7.9646 7.9646 8.5198 8.5198 8.7898 8.7898 9.3233 9.3233 9.5879 9.5879 9.6524 9.6524 11.0005 11.0005 11.1144 11.1145 11.2569 11.2569 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 0.9999 0.9999 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 ( 5581 PWs) bands (ev): -32.4115 -32.4115 -32.4074 -32.4074 -13.7048 -13.7024 -13.6843 -13.6819 -13.3468 -13.3441 -13.3130 -13.3124 -13.3032 -13.3031 -13.3002 -13.2983 -2.4052 -2.4048 -1.8560 -1.8444 3.4244 3.4362 3.4954 3.5072 3.5664 3.5808 3.6626 3.7779 3.9860 4.0606 4.1344 4.2104 4.4020 4.5968 4.9419 4.9628 4.9935 5.0247 5.2887 5.2999 5.4350 5.5973 6.8167 6.9521 7.1797 7.2243 7.8232 7.9021 8.4352 8.5332 9.2769 9.4095 9.6278 9.7723 10.3007 10.4181 10.6711 10.8073 11.0999 11.1047 11.2557 11.4619 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 0.9294 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 0.2011 ( 5600 PWs) bands (ev): -32.4105 -32.4105 -32.4084 -32.4084 -13.6989 -13.6966 -13.6887 -13.6863 -13.3364 -13.3336 -13.3148 -13.3113 -13.3095 -13.3085 -13.3055 -13.3053 -2.2781 -2.2763 -2.0046 -1.9969 3.4110 3.4281 3.4548 3.4634 3.5484 3.5882 3.6037 3.6128 4.0559 4.0588 4.0864 4.1314 4.7352 4.7679 4.9039 4.9366 5.0603 5.0880 5.2095 5.2291 5.8622 5.8921 6.6401 6.6642 7.2251 7.3825 8.0281 8.0877 8.2501 8.2551 8.8401 8.8574 9.8384 9.8959 10.2527 10.4173 10.9340 10.9854 11.1153 11.2424 11.2818 11.3628 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 ( 5589 PWs) bands (ev): -32.4111 -32.4111 -32.4070 -32.4070 -13.7063 -13.7039 -13.6885 -13.6861 -13.3474 -13.3444 -13.3217 -13.3206 -13.3092 -13.3089 -13.3005 -13.2991 -2.0785 -2.0747 -1.7695 -1.7530 3.3597 3.4173 3.4777 3.5071 3.6442 3.6884 3.7564 3.7804 4.0133 4.0787 4.1254 4.2267 4.4621 4.8377 4.9064 5.0092 5.0387 5.1089 5.2248 5.3063 5.4439 5.6731 5.8897 6.0259 6.2671 6.3935 7.3300 7.4133 7.7505 7.7716 8.3297 8.4629 9.6227 9.7301 10.1355 10.1907 11.2697 11.3695 11.5909 11.6898 11.7652 11.7837 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 0.2011 ( 5609 PWs) bands (ev): -32.4101 -32.4101 -32.4080 -32.4080 -13.7012 -13.6988 -13.6923 -13.6899 -13.3376 -13.3344 -13.3216 -13.3190 -13.3117 -13.3112 -13.3100 -13.3099 -1.9984 -1.9980 -1.8454 -1.8349 3.3432 3.3838 3.4268 3.4473 3.6313 3.6623 3.6808 3.7204 4.0121 4.0169 4.0560 4.0932 4.7469 4.8872 4.9042 4.9274 5.1063 5.2151 5.2516 5.2924 5.5523 5.6099 5.8658 5.8699 6.7256 6.8913 7.5204 7.5372 7.7524 7.7530 8.2650 8.3070 9.4912 9.5277 10.4491 10.5112 10.6641 10.7225 11.3881 11.5888 11.7126 11.7314 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 0.0316 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 5570 PWs) bands (ev): -32.4108 -32.4108 -32.4068 -32.4068 -13.7059 -13.7059 -13.6893 -13.6893 -13.3462 -13.3462 -13.3253 -13.3253 -13.3117 -13.3117 -13.2999 -13.2999 -1.8534 -1.8534 -1.7537 -1.7537 3.3532 3.3532 3.4807 3.4807 3.7130 3.7130 3.7673 3.7673 3.9672 3.9672 4.1756 4.1756 4.7231 4.7231 5.0522 5.0522 5.2394 5.2394 5.2986 5.2986 5.4267 5.4267 5.5116 5.5116 6.1779 6.1779 7.1504 7.1504 7.3944 7.3944 7.9916 7.9916 9.6473 9.6473 10.0120 10.0120 11.5667 11.5667 11.7791 11.7791 12.0369 12.0370 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 0.2011 ( 5612 PWs) bands (ev): -32.4098 -32.4098 -32.4078 -32.4078 -13.7011 -13.7011 -13.6929 -13.6929 -13.3367 -13.3367 -13.3242 -13.3242 -13.3141 -13.3141 -13.3102 -13.3102 -1.8244 -1.8244 -1.7743 -1.7743 3.3494 3.3494 3.4321 3.4321 3.7192 3.7192 3.8140 3.8140 3.8780 3.8780 3.9815 3.9815 4.8315 4.8315 4.9509 4.9509 5.2590 5.2590 5.3165 5.3165 5.3600 5.3600 5.4445 5.4445 6.8244 6.8244 7.3046 7.3046 7.4895 7.4895 8.0392 8.0392 9.5326 9.5326 10.1882 10.1882 10.9327 10.9327 11.1060 11.1060 12.0543 12.0544 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 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 5588 PWs) bands (ev): -32.4112 -32.4112 -32.4071 -32.4071 -13.7061 -13.7034 -13.6875 -13.6848 -13.3473 -13.3440 -13.3195 -13.3184 -13.3077 -13.3075 -13.3009 -13.2989 -2.1698 -2.1675 -1.7875 -1.7712 3.4386 3.4416 3.4745 3.5633 3.6019 3.6204 3.7233 3.7659 4.0557 4.0916 4.1762 4.2420 4.3034 4.8274 4.8574 4.9667 5.0517 5.0627 5.2683 5.3045 5.4296 5.6785 6.3104 6.3441 6.3598 6.5742 7.0190 7.0518 7.9632 8.0540 8.6239 8.7464 9.7731 10.0146 10.6650 10.7006 10.7921 10.8495 11.5520 11.6637 11.7760 11.8831 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 0.2011 ( 5590 PWs) bands (ev): -32.4102 -32.4102 -32.4081 -32.4081 -13.7008 -13.6981 -13.6914 -13.6887 -13.3373 -13.3338 -13.3194 -13.3164 -13.3108 -13.3107 -13.3099 -13.3095 -2.0751 -2.0737 -1.8849 -1.8742 3.3755 3.4061 3.4694 3.4917 3.5486 3.5942 3.6730 3.6872 4.0291 4.0577 4.1037 4.1169 4.7141 4.8527 4.9030 4.9374 5.0906 5.1289 5.2692 5.2843 5.6773 5.7358 6.0951 6.1009 6.8179 6.9942 7.3466 7.3467 7.7447 7.8221 8.2813 8.4144 10.0346 10.0516 10.5947 10.8094 10.9328 10.9645 11.1787 11.3450 11.3862 11.4490 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 ( 5600 PWs) bands (ev): -32.4108 -32.4108 -32.4068 -32.4068 -13.7068 -13.7054 -13.6898 -13.6885 -13.3467 -13.3450 -13.3255 -13.3249 -13.3118 -13.3117 -13.3014 -13.3003 -1.8850 -1.8778 -1.7372 -1.7232 3.4497 3.4641 3.5125 3.5876 3.6591 3.7439 3.7732 3.8204 3.8941 4.0166 4.1491 4.2199 4.5084 4.7011 4.9184 5.0967 5.1330 5.1717 5.2455 5.3148 5.4351 5.5489 5.6001 5.6927 5.9135 6.2742 6.6171 6.8227 7.3874 7.5342 7.8783 8.0502 9.8818 10.1685 10.5779 10.6871 11.2985 11.3452 11.6955 11.7598 11.8663 11.9473 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 0.2011 ( 5587 PWs) bands (ev): -32.4098 -32.4098 -32.4078 -32.4078 -13.7020 -13.7007 -13.6931 -13.6918 -13.3369 -13.3351 -13.3240 -13.3228 -13.3145 -13.3141 -13.3117 -13.3111 -1.8415 -1.8391 -1.7680 -1.7598 3.4203 3.4335 3.4948 3.5285 3.6206 3.6909 3.7516 3.7894 3.9042 3.9666 4.0271 4.0658 4.6917 4.7397 4.9506 5.0462 5.1311 5.1783 5.2803 5.3154 5.4157 5.4550 5.5215 5.5954 6.4342 6.6410 7.0326 7.0814 7.2939 7.4581 7.9081 8.0646 9.9014 10.0402 10.5996 10.7387 10.9892 11.1284 11.3782 11.4742 11.7540 11.8479 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 ( 5592 PWs) bands (ev): -32.4107 -32.4107 -32.4067 -32.4067 -13.7066 -13.7066 -13.6899 -13.6899 -13.3455 -13.3455 -13.3272 -13.3271 -13.3130 -13.3130 -13.3018 -13.3018 -1.7651 -1.7454 -1.7403 -1.7403 3.5363 3.5363 3.5418 3.7448 3.7448 3.8041 3.8774 3.8841 3.8841 3.9461 4.2325 4.2325 4.3899 4.3899 4.8243 5.0859 5.0859 5.2034 5.2034 5.2524 5.3791 5.3791 5.4385 5.7148 5.7148 5.7159 7.0265 7.0695 7.0695 7.2286 7.6095 7.6095 10.2026 10.7184 10.8521 10.8521 11.2441 11.2441 11.4330 11.4331 11.7229 11.9451 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 0.2011 ( 5595 PWs) bands (ev): -32.4097 -32.4097 -32.4077 -32.4077 -13.7023 -13.7023 -13.6929 -13.6929 -13.3355 -13.3355 -13.3249 -13.3248 -13.3153 -13.3152 -13.3134 -13.3134 -1.7556 -1.7457 -1.7357 -1.7357 3.5505 3.5533 3.5533 3.6799 3.6827 3.6827 3.8088 3.8409 3.8409 3.8510 4.0795 4.0795 4.5127 4.5127 4.9653 5.1035 5.1035 5.1474 5.1942 5.1942 5.3418 5.3418 5.5693 5.6765 6.0592 6.0592 6.8382 6.8382 7.4109 7.5211 7.7631 7.7631 10.1466 10.4376 10.5444 10.5444 11.5265 11.5265 11.5650 11.7165 11.7714 11.7715 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 9.4446 ev ! total energy = -342.92622244 Ry Harris-Foulkes estimate = -342.92622243 Ry estimated scf accuracy < 7.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -76.40062585 Ry hartree contribution = 67.43497441 Ry xc contribution = -93.45026774 Ry ewald contribution = -240.51027042 Ry smearing contrib. (-TS) = -0.00003285 Ry convergence has been achieved in 11 iterations Writing output data file CaBiAu.save init_run : 7.08s CPU 18.53s WALL ( 1 calls) electrons : 107.19s CPU 109.38s WALL ( 1 calls) Called by init_run: wfcinit : 1.90s CPU 2.92s WALL ( 1 calls) potinit : 0.48s CPU 1.79s WALL ( 1 calls) Called by electrons: c_bands : 90.17s CPU 90.64s WALL ( 12 calls) sum_band : 10.97s CPU 11.44s WALL ( 12 calls) v_of_rho : 0.34s CPU 1.22s WALL ( 12 calls) v_h : 0.01s CPU 0.02s WALL ( 12 calls) v_xc : 0.32s CPU 0.81s WALL ( 12 calls) newd : 5.65s CPU 5.83s WALL ( 12 calls) mix_rho : 0.53s CPU 1.16s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.19s WALL ( 350 calls) cegterg : 87.82s CPU 88.18s WALL ( 168 calls) Called by sum_band: sum_band:bec : 0.79s CPU 0.84s WALL ( 168 calls) addusdens : 2.42s CPU 2.42s WALL ( 12 calls) Called by *egterg: h_psi : 39.99s CPU 41.23s WALL ( 1148 calls) s_psi : 4.31s CPU 4.35s WALL ( 1148 calls) g_psi : 0.09s CPU 0.12s WALL ( 966 calls) cdiaghg : 29.49s CPU 29.28s WALL ( 1120 calls) cegterg:over : 6.46s CPU 6.22s WALL ( 966 calls) cegterg:upda : 1.80s CPU 2.08s WALL ( 966 calls) cegterg:last : 1.08s CPU 1.16s WALL ( 214 calls) Called by h_psi: h_psi:vloc : 31.25s CPU 31.71s WALL ( 1148 calls) h_psi:vnl : 8.68s CPU 9.40s WALL ( 1148 calls) add_vuspsi : 3.45s CPU 3.81s WALL ( 1148 calls) General routines calbec : 6.68s CPU 6.99s WALL ( 1316 calls) fft : 1.13s CPU 2.32s WALL ( 366 calls) ffts : 0.05s CPU 0.08s WALL ( 96 calls) fftw : 33.35s CPU 33.87s WALL ( 161048 calls) interpolate : 0.16s CPU 0.21s WALL ( 96 calls) Parallel routines fft_scatter : 22.53s CPU 22.38s WALL ( 161510 calls) PWSCF : 2m 3.55s CPU 2m41.38s WALL This run was terminated on: 2:19:20 15Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=