Program PWSCF v.5.1.1 starts on 13Oct2015 at 22:15:22 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 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 47 20 5 2886 815 119 Max 49 21 6 2890 839 130 Sum 2299 1003 283 138637 39701 6025 bravais-lattice index = 14 lattice parameter (alat) = 8.8658 a.u. unit-cell volume = 940.8579 (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)= 8.865838 celldm(2)= 1.000000 celldm(3)= 1.558956 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 1.558956 ) 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 0.641455 ) 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 ) ( 0.7794782 ) 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 ) ( 0.7794782 ) 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 ) ( 0.7794782 ) 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 ) ( 0.7794782 ) 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 ) ( 0.7794782 ) 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 ) ( 0.7794782 ) 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 0.2138182), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2138182), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2138182), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2138182), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2138182), 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: 138637 G-vectors FFT dimensions: ( 60, 60, 96) Smooth grid: 39701 G-vectors FFT dimensions: ( 40, 40, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 218, 62) NL pseudopotentials 0.28 Mb ( 109, 168) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2887) G-vector shells 0.01 Mb ( 1418) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.82 Mb ( 218, 248) Each subspace H/S matrix 0.94 Mb ( 248, 248) Each matrix 0.32 Mb ( 168, 2, 62) Arrays for rho mixing 0.88 Mb ( 7200, 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 43.5 secs per-process dynamical memory: 46.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.23E-04, avg # of iterations = 7.3 total cpu time spent up to now is 58.9 secs total energy = -342.79955506 Ry Harris-Foulkes estimate = -343.00089052 Ry estimated scf accuracy < 0.47130986 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.06E-04, avg # of iterations = 2.5 total cpu time spent up to now is 63.3 secs total energy = -342.88217653 Ry Harris-Foulkes estimate = -342.88547748 Ry estimated scf accuracy < 0.02170844 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.17E-05, avg # of iterations = 11.2 total cpu time spent up to now is 71.2 secs total energy = -342.89463360 Ry Harris-Foulkes estimate = -342.89811539 Ry estimated scf accuracy < 0.01287819 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.48E-05, avg # of iterations = 7.9 total cpu time spent up to now is 76.6 secs total energy = -342.89635139 Ry Harris-Foulkes estimate = -342.89629801 Ry estimated scf accuracy < 0.00336524 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.47E-06, avg # of iterations = 7.6 total cpu time spent up to now is 82.8 secs total energy = -342.89648095 Ry Harris-Foulkes estimate = -342.89677516 Ry estimated scf accuracy < 0.00047590 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.15E-07, avg # of iterations = 6.7 total cpu time spent up to now is 89.3 secs total energy = -342.89666666 Ry Harris-Foulkes estimate = -342.89670561 Ry estimated scf accuracy < 0.00012107 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.33E-07, avg # of iterations = 2.5 total cpu time spent up to now is 93.5 secs total energy = -342.89669235 Ry Harris-Foulkes estimate = -342.89669245 Ry estimated scf accuracy < 0.00000164 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.15E-09, avg # of iterations = 5.3 total cpu time spent up to now is 100.3 secs total energy = -342.89669555 Ry Harris-Foulkes estimate = -342.89669873 Ry estimated scf accuracy < 0.00000460 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.15E-09, avg # of iterations = 5.0 total cpu time spent up to now is 107.3 secs total energy = -342.89669664 Ry Harris-Foulkes estimate = -342.89669863 Ry estimated scf accuracy < 0.00000381 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.15E-09, avg # of iterations = 4.4 total cpu time spent up to now is 112.7 secs total energy = -342.89669764 Ry Harris-Foulkes estimate = -342.89669769 Ry estimated scf accuracy < 0.00000014 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.77E-10, avg # of iterations = 3.9 total cpu time spent up to now is 117.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4997 PWs) bands (ev): -30.5185 -30.5185 -30.5060 -30.5060 -11.8671 -11.8671 -11.8109 -11.8109 -11.5170 -11.5170 -11.4507 -11.4507 -11.4298 -11.4298 -11.4156 -11.4156 -1.5520 -1.5520 -0.6329 -0.6329 4.4878 4.4878 4.6428 4.6428 4.7298 4.7298 4.8953 4.8953 5.2551 5.2551 5.2865 5.2865 5.5316 5.5316 6.1118 6.1118 6.1671 6.1671 6.5491 6.5491 6.8925 6.8925 9.0947 9.0947 9.7925 9.7925 9.9366 9.9366 10.4620 10.4620 10.5397 10.5397 11.8060 11.8060 12.0432 12.0433 12.4041 12.4041 12.4303 12.4303 12.4976 12.4976 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 0.2138 ( 4986 PWs) bands (ev): -30.5154 -30.5154 -30.5092 -30.5092 -11.8485 -11.8485 -11.8205 -11.8205 -11.4970 -11.4970 -11.4460 -11.4460 -11.4454 -11.4454 -11.4350 -11.4350 -1.3469 -1.3469 -0.8906 -0.8906 4.5225 4.5225 4.5995 4.5995 4.7302 4.7302 4.7568 4.7568 5.1137 5.1137 5.1850 5.1850 5.9260 5.9260 6.1096 6.1096 6.2088 6.2088 6.4233 6.4233 7.5720 7.5720 8.9816 8.9816 9.4411 9.4411 10.2215 10.2215 10.2318 10.2318 10.7413 10.7413 11.2452 11.2452 11.3264 11.3264 12.5840 12.5840 12.6542 12.6543 12.9363 12.9363 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 0.2309-0.0000 ( 4961 PWs) bands (ev): -30.5180 -30.5180 -30.5056 -30.5056 -11.8685 -11.8648 -11.8178 -11.8141 -11.5197 -11.5154 -11.4601 -11.4594 -11.4357 -11.4356 -11.4185 -11.4151 -1.3033 -1.2999 -0.5856 -0.5685 4.5184 4.5451 4.6161 4.6170 4.7321 4.8124 4.8616 5.0252 5.2038 5.2125 5.3193 5.3787 5.5946 5.7900 6.0971 6.1339 6.1535 6.2213 6.5619 6.5714 6.7796 7.0335 7.8910 8.0713 8.6230 8.6597 9.0662 9.1321 9.8845 10.0089 10.6495 10.7577 11.4433 11.6990 11.8705 12.0326 12.3724 12.4125 12.9740 12.9825 13.3210 13.5937 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 0.2309 0.2138 ( 4970 PWs) bands (ev): -30.5149 -30.5149 -30.5087 -30.5087 -11.8515 -11.8476 -11.8263 -11.8225 -11.5000 -11.4955 -11.4572 -11.4542 -11.4456 -11.4445 -11.4416 -11.4413 -1.1319 -1.1317 -0.7745 -0.7645 4.4796 4.5185 4.5398 4.5492 4.7101 4.7768 4.7878 4.8080 5.1609 5.1644 5.2249 5.2299 5.9607 5.9847 6.0503 6.1201 6.2650 6.3140 6.4610 6.4882 7.3857 7.3977 8.0843 8.1226 8.5251 8.6461 9.3915 9.4008 9.7293 9.7936 10.3653 10.3978 11.4628 11.5069 12.0655 12.2124 12.6080 12.6667 12.8448 13.0000 13.0712 13.1497 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 0.4619-0.0000 ( 4950 PWs) bands (ev): -30.5171 -30.5171 -30.5049 -30.5049 -11.8676 -11.8653 -11.8257 -11.8234 -11.5201 -11.5172 -11.4750 -11.4742 -11.4447 -11.4445 -11.4189 -11.4173 -0.8024 -0.7914 -0.5289 -0.5081 4.4078 4.4442 4.6161 4.6407 4.9182 4.9227 4.9612 5.0038 5.0716 5.2248 5.3722 5.4132 5.8352 5.9897 6.1454 6.2017 6.2923 6.3993 6.4381 6.5526 6.7531 6.8187 7.0369 7.1284 7.6037 7.6950 8.5031 8.5570 8.9521 8.9645 9.5597 9.6640 11.3211 11.3376 11.9358 11.9859 13.0788 13.1282 13.5295 13.5697 13.6677 13.6789 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 0.4619 0.2138 ( 4950 PWs) bands (ev): -30.5141 -30.5141 -30.5079 -30.5079 -11.8530 -11.8505 -11.8322 -11.8298 -11.5010 -11.4979 -11.4707 -11.4688 -11.4514 -11.4509 -11.4454 -11.4448 -0.7203 -0.7161 -0.5834 -0.5717 4.3791 4.4115 4.5058 4.5324 4.8327 4.8881 4.8922 4.9591 5.1349 5.1438 5.2057 5.2554 5.9925 6.0510 6.0793 6.1191 6.3601 6.4835 6.5343 6.5573 6.7045 6.7191 6.8877 6.9170 8.3763 8.4830 8.7765 8.7815 8.9646 8.9896 9.7900 9.8460 11.4180 11.4362 12.0536 12.0783 12.5478 12.5743 13.2357 13.3934 13.6304 13.6489 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 = 0.2000 0.3464-0.0000 ( 4941 PWs) bands (ev): -30.5173 -30.5173 -30.5050 -30.5050 -11.8683 -11.8647 -11.8243 -11.8208 -11.5202 -11.5161 -11.4722 -11.4712 -11.4431 -11.4429 -11.4198 -11.4169 -0.9267 -0.9180 -0.5221 -0.4999 4.5327 4.5474 4.6261 4.7322 4.7699 4.8750 4.9457 4.9851 5.1771 5.2798 5.3101 5.4147 5.6315 5.9436 6.1414 6.1431 6.2503 6.3206 6.5047 6.5716 6.8070 7.0088 7.3974 7.4663 7.6281 7.7904 7.9363 7.9384 9.2124 9.2420 9.9005 10.0203 11.8086 12.0582 12.3082 12.3782 12.5870 12.6246 13.4848 13.4934 13.6693 13.6768 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 = 0.2000 0.3464 0.2138 ( 4959 PWs) bands (ev): -30.5142 -30.5142 -30.5081 -30.5081 -11.8532 -11.8496 -11.8312 -11.8277 -11.5009 -11.4965 -11.4676 -11.4653 -11.4496 -11.4494 -11.4472 -11.4454 -0.8162 -0.8137 -0.6140 -0.6010 4.4521 4.4912 4.5409 4.5852 4.7274 4.7645 4.9049 4.9092 5.1747 5.2180 5.2234 5.2888 5.9199 5.9808 6.1258 6.1407 6.3459 6.3515 6.5555 6.5687 6.8948 6.9104 7.1706 7.1912 8.1647 8.2618 8.5512 8.6093 9.0122 9.0528 9.8750 10.0381 12.0697 12.1452 12.3830 12.4697 12.5658 12.5990 13.1211 13.2559 13.3704 13.4077 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 = 0.2000 0.5774-0.0000 ( 4952 PWs) bands (ev): -30.5169 -30.5169 -30.5047 -30.5047 -11.8671 -11.8663 -11.8270 -11.8261 -11.5187 -11.5179 -11.4792 -11.4788 -11.4475 -11.4474 -11.4200 -11.4190 -0.6125 -0.6010 -0.5240 -0.5157 4.5392 4.6438 4.6937 4.7169 4.8850 4.9790 4.9924 5.0311 5.0808 5.1755 5.3896 5.4368 5.7410 5.7626 6.1015 6.3365 6.3911 6.4050 6.4714 6.4983 6.5146 6.6844 6.8069 6.9421 7.0282 7.3584 8.2761 8.4354 8.5155 8.8301 9.1650 9.3712 11.9199 12.2800 12.3753 12.3797 13.0271 13.0699 13.4478 13.5333 13.8019 13.8362 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 = 0.2000 0.5774 0.2138 ( 4958 PWs) bands (ev): -30.5138 -30.5138 -30.5077 -30.5077 -11.8532 -11.8524 -11.8328 -11.8320 -11.4992 -11.4986 -11.4732 -11.4726 -11.4544 -11.4541 -11.4481 -11.4472 -0.5769 -0.5702 -0.5293 -0.5261 4.4995 4.5675 4.6131 4.6614 4.7970 4.8713 4.9977 5.0407 5.0620 5.1024 5.1711 5.2603 5.7829 5.8199 6.1660 6.3059 6.3669 6.3723 6.4458 6.4713 6.6146 6.6508 6.7578 6.8637 7.5734 7.6916 8.3174 8.4103 8.9470 9.0944 9.5296 9.6231 12.0414 12.2433 12.3886 12.4123 13.0225 13.1178 13.2824 13.2992 13.5900 13.6030 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 11.0052 ev ! total energy = -342.89669770 Ry Harris-Foulkes estimate = -342.89669769 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -60.61635852 Ry hartree contribution = 62.55455309 Ry xc contribution = -93.80385896 Ry ewald contribution = -251.03103331 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file CaBiAu.save init_run : 6.88s CPU 17.86s WALL ( 1 calls) electrons : 72.26s CPU 74.26s WALL ( 1 calls) Called by init_run: wfcinit : 1.31s CPU 2.39s WALL ( 1 calls) potinit : 0.48s CPU 1.60s WALL ( 1 calls) Called by electrons: c_bands : 59.26s CPU 59.63s WALL ( 12 calls) sum_band : 7.33s CPU 7.46s WALL ( 12 calls) v_of_rho : 0.31s CPU 1.12s WALL ( 12 calls) v_h : 0.02s CPU 0.03s WALL ( 12 calls) v_xc : 0.29s CPU 0.74s WALL ( 12 calls) newd : 5.29s CPU 5.45s WALL ( 12 calls) mix_rho : 0.42s CPU 1.12s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.11s WALL ( 250 calls) cegterg : 57.65s CPU 57.85s WALL ( 120 calls) Called by sum_band: sum_band:bec : 0.55s CPU 0.58s WALL ( 120 calls) addusdens : 2.14s CPU 2.16s WALL ( 12 calls) Called by *egterg: h_psi : 24.93s CPU 26.03s WALL ( 854 calls) s_psi : 2.99s CPU 2.98s WALL ( 854 calls) g_psi : 0.05s CPU 0.07s WALL ( 724 calls) cdiaghg : 21.24s CPU 21.07s WALL ( 834 calls) cegterg:over : 4.10s CPU 3.94s WALL ( 724 calls) cegterg:upda : 0.98s CPU 1.23s WALL ( 724 calls) cegterg:last : 0.53s CPU 0.57s WALL ( 140 calls) Called by h_psi: h_psi:vloc : 18.58s CPU 18.96s WALL ( 854 calls) h_psi:vnl : 6.32s CPU 7.00s WALL ( 854 calls) add_vuspsi : 2.24s CPU 2.53s WALL ( 854 calls) General routines calbec : 5.15s CPU 5.47s WALL ( 974 calls) fft : 0.86s CPU 1.85s WALL ( 366 calls) ffts : 0.03s CPU 0.03s WALL ( 96 calls) fftw : 20.34s CPU 20.39s WALL ( 113152 calls) interpolate : 0.15s CPU 0.18s WALL ( 96 calls) Parallel routines fft_scatter : 12.65s CPU 12.77s WALL ( 113614 calls) PWSCF : 1m25.05s CPU 2m 2.70s WALL This run was terminated on: 22:17:24 13Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=