Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:59:19 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 67 47 12 3116 1821 257 Max 68 48 13 3122 1843 264 Sum 4879 3427 931 224595 131883 18883 bravais-lattice index = 14 lattice parameter (alat) = 12.4404 a.u. unit-cell volume = 1361.3994 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 457.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.440376 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Bi 15.00 208.98040 Bi( 1.00) Cs 9.00 132.90550 Cs( 1.00) 12 Sym. Ops., with inversion, found 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 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. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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 D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 224595 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 131883 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.36 Mb ( 474, 50) NL pseudopotentials 0.80 Mb ( 237, 220) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.02 Mb ( 3120) G-vector shells 0.01 Mb ( 974) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.45 Mb ( 474, 200) Each subspace H/S matrix 0.02 Mb ( 33, 33) Each matrix 0.34 Mb ( 220, 2, 50) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 41.88458, renormalised to 42.00000 Starting wfc are 48 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 4.0 secs per-process dynamical memory: 77.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.69E-04, avg # of iterations = 1.9 total cpu time spent up to now is 16.6 secs total energy = -273.04830384 Ry Harris-Foulkes estimate = -273.35868443 Ry estimated scf accuracy < 0.42361904 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 4.1 total cpu time spent up to now is 23.8 secs total energy = -273.10388701 Ry Harris-Foulkes estimate = -273.27105100 Ry estimated scf accuracy < 0.30231784 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-04, avg # of iterations = 3.5 total cpu time spent up to now is 30.1 secs total energy = -273.19068333 Ry Harris-Foulkes estimate = -273.19928626 Ry estimated scf accuracy < 0.02144049 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-05, avg # of iterations = 6.5 total cpu time spent up to now is 37.5 secs total energy = -273.19428051 Ry Harris-Foulkes estimate = -273.19438746 Ry estimated scf accuracy < 0.00074545 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-06, avg # of iterations = 9.2 total cpu time spent up to now is 46.9 secs total energy = -273.19449595 Ry Harris-Foulkes estimate = -273.19452208 Ry estimated scf accuracy < 0.00006925 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-07, avg # of iterations = 3.0 total cpu time spent up to now is 53.0 secs total energy = -273.19450600 Ry Harris-Foulkes estimate = -273.19450819 Ry estimated scf accuracy < 0.00000510 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-08, avg # of iterations = 3.7 total cpu time spent up to now is 60.1 secs total energy = -273.19450775 Ry Harris-Foulkes estimate = -273.19450772 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-10, avg # of iterations = 4.7 total cpu time spent up to now is 69.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16457 PWs) bands (ev): -15.9103 -15.9103 -15.9103 -15.9103 -15.7463 -15.7463 -14.9056 -14.9056 -14.8643 -14.8643 -12.9299 -12.9299 -12.9254 -12.9254 -12.9254 -12.9254 -4.6018 -4.6018 -3.8401 -3.8401 -3.4990 -3.4990 -3.1993 -3.1993 -3.1993 -3.1993 -2.4549 -2.4549 -2.4549 -2.4549 -2.2610 -2.2610 -1.9788 -1.9788 -1.9788 -1.9788 5.1402 5.1402 6.4399 6.4399 6.4399 6.4399 7.0671 7.0671 7.4783 7.4783 7.4783 7.4783 9.3883 9.3883 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 16445 PWs) bands (ev): -15.9104 -15.9104 -15.9103 -15.9103 -15.7395 -15.7395 -14.9069 -14.9069 -14.8710 -14.8710 -12.9297 -12.9297 -12.9254 -12.9254 -12.9253 -12.9253 -4.5978 -4.5978 -3.8780 -3.8780 -3.5815 -3.5815 -3.2338 -3.2338 -3.1004 -3.1004 -2.4715 -2.4715 -2.4053 -2.4053 -2.3232 -2.3232 -1.9918 -1.9918 -1.8492 -1.8492 5.0954 5.0954 6.1162 6.1162 6.3538 6.3538 7.8487 7.8487 7.9657 7.9657 8.0186 8.0186 9.0155 9.0156 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 16448 PWs) bands (ev): -15.9106 -15.9106 -15.9102 -15.9102 -15.7284 -15.7284 -14.9042 -14.9042 -14.8871 -14.8871 -12.9293 -12.9293 -12.9253 -12.9253 -12.9250 -12.9250 -4.5912 -4.5912 -3.9181 -3.9181 -3.7152 -3.7152 -3.2819 -3.2819 -2.9231 -2.9231 -2.5544 -2.5544 -2.3328 -2.3328 -2.2918 -2.2918 -2.0123 -2.0123 -1.7664 -1.7664 5.1143 5.1143 6.0628 6.0628 6.3253 6.3253 8.5784 8.5784 8.7263 8.7263 8.8165 8.8165 9.1178 9.1178 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 16445 PWs) bands (ev): -15.9104 -15.9104 -15.9103 -15.9103 -15.7395 -15.7395 -14.9069 -14.9069 -14.8710 -14.8710 -12.9297 -12.9297 -12.9254 -12.9254 -12.9253 -12.9253 -4.5978 -4.5978 -3.8780 -3.8780 -3.5815 -3.5815 -3.2337 -3.2337 -3.1004 -3.1004 -2.4715 -2.4715 -2.4053 -2.4053 -2.3232 -2.3232 -1.9918 -1.9918 -1.8492 -1.8492 5.0954 5.0954 6.1162 6.1162 6.3538 6.3538 7.8487 7.8487 7.9657 7.9657 8.0186 8.0186 9.0155 9.0156 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 16433 PWs) bands (ev): -15.9105 -15.9105 -15.9103 -15.9103 -15.7373 -15.7373 -14.9082 -14.9082 -14.8724 -14.8724 -12.9296 -12.9296 -12.9254 -12.9254 -12.9252 -12.9252 -4.5964 -4.5964 -3.9012 -3.9012 -3.5987 -3.5987 -3.2066 -3.2066 -3.1053 -3.1053 -2.5100 -2.5100 -2.3608 -2.3608 -2.3371 -2.3371 -1.9910 -1.9910 -1.8096 -1.8096 5.0503 5.0503 6.0688 6.0688 6.5782 6.5782 7.7195 7.7195 7.8648 7.8648 8.5326 8.5327 8.7825 8.7825 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 16456 PWs) bands (ev): -15.9106 -15.9106 -15.9103 -15.9103 -15.7276 -15.7276 -14.9081 -14.9081 -14.8842 -14.8842 -12.9293 -12.9293 -12.9253 -12.9253 -12.9250 -12.9250 -4.5902 -4.5902 -3.9443 -3.9443 -3.7243 -3.7243 -3.2102 -3.2102 -2.9837 -2.9837 -2.6058 -2.6058 -2.3028 -2.3028 -2.2298 -2.2298 -2.0204 -2.0204 -1.7635 -1.7635 5.1121 5.1121 6.1063 6.1063 6.5472 6.5472 8.2813 8.2813 8.3091 8.3091 8.6116 8.6116 8.7359 8.7359 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 16456 PWs) bands (ev): -15.9107 -15.9107 -15.9104 -15.9104 -15.7238 -15.7238 -14.9011 -14.9011 -14.8957 -14.8957 -12.9291 -12.9291 -12.9252 -12.9252 -12.9250 -12.9250 -4.5880 -4.5880 -3.9501 -3.9501 -3.7801 -3.7801 -3.2072 -3.2072 -2.9325 -2.9325 -2.5927 -2.5927 -2.3260 -2.3260 -2.2070 -2.2070 -2.0357 -2.0357 -1.7456 -1.7456 5.1864 5.1864 6.1866 6.1866 6.3864 6.3864 8.3526 8.3526 8.4417 8.4417 8.8178 8.8178 8.9736 8.9736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 16438 PWs) bands (ev): -15.9106 -15.9106 -15.9103 -15.9103 -15.7313 -15.7313 -14.9070 -14.9070 -14.8808 -14.8808 -12.9294 -12.9294 -12.9253 -12.9253 -12.9251 -12.9251 -4.5924 -4.5924 -3.9151 -3.9151 -3.6954 -3.6954 -3.2093 -3.2093 -3.0257 -3.0257 -2.5738 -2.5738 -2.3017 -2.3017 -2.2718 -2.2718 -2.0107 -2.0107 -1.7996 -1.7996 5.1112 5.1112 6.0549 6.0549 6.4686 6.4686 8.0386 8.0386 8.5052 8.5052 8.6168 8.6168 8.7982 8.7983 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 16448 PWs) bands (ev): -15.9106 -15.9106 -15.9103 -15.9103 -15.7284 -15.7284 -14.9042 -14.9042 -14.8871 -14.8871 -12.9293 -12.9293 -12.9253 -12.9253 -12.9250 -12.9250 -4.5912 -4.5912 -3.9181 -3.9181 -3.7152 -3.7152 -3.2819 -3.2819 -2.9231 -2.9231 -2.5544 -2.5544 -2.3328 -2.3328 -2.2918 -2.2918 -2.0123 -2.0123 -1.7664 -1.7664 5.1143 5.1143 6.0628 6.0628 6.3253 6.3253 8.5784 8.5784 8.7263 8.7263 8.8165 8.8165 9.1177 9.1177 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 16456 PWs) bands (ev): -15.9106 -15.9106 -15.9103 -15.9103 -15.7276 -15.7276 -14.9081 -14.9081 -14.8842 -14.8842 -12.9293 -12.9293 -12.9253 -12.9253 -12.9250 -12.9250 -4.5902 -4.5902 -3.9443 -3.9443 -3.7243 -3.7243 -3.2102 -3.2102 -2.9837 -2.9837 -2.6058 -2.6058 -2.3028 -2.3028 -2.2298 -2.2298 -2.0204 -2.0204 -1.7635 -1.7635 5.1121 5.1121 6.1063 6.1063 6.5471 6.5471 8.2813 8.2813 8.3091 8.3091 8.6116 8.6116 8.7359 8.7359 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 16453 PWs) bands (ev): -15.9108 -15.9108 -15.9104 -15.9104 -15.7224 -15.7224 -14.9127 -14.9127 -14.8855 -14.8855 -12.9291 -12.9291 -12.9253 -12.9253 -12.9248 -12.9248 -4.5864 -4.5864 -3.9921 -3.9921 -3.7615 -3.7615 -3.2038 -3.2038 -2.9345 -2.9345 -2.6792 -2.6792 -2.2621 -2.2621 -2.1358 -2.1358 -2.0363 -2.0363 -1.7507 -1.7507 5.1581 5.1581 6.2718 6.2718 6.8373 6.8373 7.7215 7.7215 8.1654 8.1654 8.4190 8.4190 8.9946 8.9949 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 16414 PWs) bands (ev): -15.9108 -15.9108 -15.9105 -15.9105 -15.7201 -15.7201 -14.9086 -14.9086 -14.8924 -14.8924 -12.9290 -12.9290 -12.9252 -12.9252 -12.9248 -12.9248 -4.5855 -4.5855 -3.9972 -3.9972 -3.7981 -3.7981 -3.1721 -3.1721 -2.9307 -2.9307 -2.6532 -2.6532 -2.2962 -2.2962 -2.1014 -2.1014 -2.0765 -2.0765 -1.7271 -1.7271 5.2395 5.2395 6.3014 6.3014 6.6383 6.6383 7.9063 7.9063 8.0257 8.0257 8.7234 8.7236 9.1106 9.1106 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 16456 PWs) bands (ev): -15.9107 -15.9107 -15.9104 -15.9104 -15.7238 -15.7238 -14.9011 -14.9011 -14.8957 -14.8957 -12.9291 -12.9291 -12.9252 -12.9252 -12.9250 -12.9250 -4.5880 -4.5880 -3.9501 -3.9501 -3.7801 -3.7801 -3.2072 -3.2072 -2.9325 -2.9325 -2.5927 -2.5927 -2.3260 -2.3260 -2.2070 -2.2070 -2.0357 -2.0357 -1.7456 -1.7456 5.1864 5.1864 6.1866 6.1866 6.3864 6.3864 8.3526 8.3526 8.4417 8.4417 8.8178 8.8178 8.9736 8.9736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 16456 PWs) bands (ev): -15.9106 -15.9106 -15.9103 -15.9103 -15.7276 -15.7276 -14.9081 -14.9081 -14.8842 -14.8842 -12.9293 -12.9293 -12.9253 -12.9253 -12.9250 -12.9250 -4.5902 -4.5902 -3.9443 -3.9443 -3.7243 -3.7243 -3.2102 -3.2102 -2.9837 -2.9837 -2.6058 -2.6058 -2.3028 -2.3028 -2.2298 -2.2298 -2.0204 -2.0204 -1.7635 -1.7635 5.1121 5.1121 6.1063 6.1063 6.5471 6.5471 8.2813 8.2813 8.3091 8.3091 8.6116 8.6116 8.7359 8.7359 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 16438 PWs) bands (ev): -15.9106 -15.9106 -15.9103 -15.9103 -15.7313 -15.7313 -14.9070 -14.9070 -14.8808 -14.8808 -12.9294 -12.9294 -12.9253 -12.9253 -12.9251 -12.9251 -4.5924 -4.5924 -3.9151 -3.9151 -3.6954 -3.6954 -3.2093 -3.2093 -3.0257 -3.0257 -2.5738 -2.5738 -2.3017 -2.3017 -2.2718 -2.2718 -2.0107 -2.0107 -1.7996 -1.7996 5.1112 5.1112 6.0549 6.0549 6.4686 6.4686 8.0386 8.0386 8.5052 8.5052 8.6168 8.6168 8.7982 8.7982 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 16453 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7215 -15.7215 -14.9050 -14.9050 -14.8944 -14.8944 -12.9290 -12.9290 -12.9252 -12.9252 -12.9249 -12.9249 -4.5869 -4.5869 -3.9797 -3.9797 -3.7943 -3.7943 -3.1585 -3.1585 -2.9580 -2.9580 -2.6200 -2.6200 -2.3229 -2.3229 -2.1446 -2.1446 -2.0595 -2.0595 -1.7237 -1.7237 5.2179 5.2179 6.2375 6.2375 6.5286 6.5286 8.2027 8.2027 8.2979 8.2979 8.6260 8.6260 8.7832 8.7832 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 16456 PWs) bands (ev): -15.9107 -15.9107 -15.9104 -15.9104 -15.7238 -15.7238 -14.9011 -14.9011 -14.8957 -14.8957 -12.9291 -12.9291 -12.9252 -12.9252 -12.9250 -12.9250 -4.5880 -4.5880 -3.9501 -3.9501 -3.7801 -3.7801 -3.2072 -3.2072 -2.9325 -2.9325 -2.5927 -2.5927 -2.3260 -2.3260 -2.2070 -2.2070 -2.0357 -2.0357 -1.7456 -1.7456 5.1864 5.1864 6.1866 6.1866 6.3864 6.3864 8.3526 8.3526 8.4417 8.4417 8.8178 8.8178 8.9736 8.9736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 16453 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7215 -15.7215 -14.9050 -14.9050 -14.8944 -14.8944 -12.9290 -12.9290 -12.9252 -12.9252 -12.9249 -12.9249 -4.5869 -4.5869 -3.9797 -3.9797 -3.7943 -3.7943 -3.1585 -3.1585 -2.9580 -2.9580 -2.6200 -2.6200 -2.3229 -2.3229 -2.1446 -2.1446 -2.0595 -2.0595 -1.7237 -1.7237 5.2179 5.2179 6.2375 6.2375 6.5286 6.5286 8.2027 8.2027 8.2979 8.2979 8.6260 8.6260 8.7832 8.7833 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 16414 PWs) bands (ev): -15.9108 -15.9108 -15.9105 -15.9105 -15.7201 -15.7201 -14.9086 -14.9086 -14.8924 -14.8924 -12.9290 -12.9290 -12.9252 -12.9252 -12.9248 -12.9248 -4.5855 -4.5855 -3.9972 -3.9972 -3.7981 -3.7981 -3.1721 -3.1721 -2.9307 -2.9307 -2.6532 -2.6532 -2.2962 -2.2962 -2.1014 -2.1014 -2.0765 -2.0765 -1.7271 -1.7271 5.2395 5.2395 6.3014 6.3014 6.6383 6.6383 7.9063 7.9063 8.0257 8.0257 8.7235 8.7235 9.1106 9.1106 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.9644 ev ! total energy = -273.19450786 Ry Harris-Foulkes estimate = -273.19450786 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -97.89083401 Ry hartree contribution = 63.94406287 Ry xc contribution = -51.14524720 Ry ewald contribution = -188.10248936 Ry smearing contrib. (-TS) = -0.00000016 Ry convergence has been achieved in 8 iterations Writing output data file Cs3Bi.save init_run : 2.22s CPU 2.39s WALL ( 1 calls) electrons : 64.69s CPU 65.43s WALL ( 1 calls) Called by init_run: wfcinit : 1.58s CPU 1.65s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 54.95s CPU 55.55s WALL ( 9 calls) sum_band : 6.94s CPU 7.02s WALL ( 9 calls) v_of_rho : 0.18s CPU 0.18s WALL ( 9 calls) v_h : 0.02s CPU 0.01s WALL ( 9 calls) v_xc : 0.16s CPU 0.17s WALL ( 9 calls) newd : 2.70s CPU 2.72s WALL ( 9 calls) mix_rho : 0.11s CPU 0.11s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.19s WALL ( 361 calls) cegterg : 50.78s CPU 51.29s WALL ( 171 calls) Called by sum_band: sum_band:bec : 0.26s CPU 0.23s WALL ( 171 calls) addusdens : 0.38s CPU 0.40s WALL ( 9 calls) Called by *egterg: h_psi : 33.36s CPU 33.84s WALL ( 1025 calls) s_psi : 0.80s CPU 0.82s WALL ( 1025 calls) g_psi : 0.05s CPU 0.05s WALL ( 835 calls) cdiaghg : 13.18s CPU 13.28s WALL ( 987 calls) cegterg:over : 1.64s CPU 1.72s WALL ( 835 calls) cegterg:upda : 1.38s CPU 1.31s WALL ( 835 calls) cegterg:last : 0.48s CPU 0.49s WALL ( 189 calls) cdiaghg:chol : 0.48s CPU 0.49s WALL ( 987 calls) cdiaghg:inve : 0.22s CPU 0.23s WALL ( 987 calls) cdiaghg:para : 0.93s CPU 0.91s WALL ( 1974 calls) Called by h_psi: h_psi:vloc : 29.39s CPU 29.74s WALL ( 1025 calls) h_psi:vnl : 3.93s CPU 4.05s WALL ( 1025 calls) add_vuspsi : 2.26s CPU 2.28s WALL ( 1025 calls) General routines calbec : 2.20s CPU 2.31s WALL ( 1196 calls) fft : 0.40s CPU 0.40s WALL ( 273 calls) ffts : 0.04s CPU 0.05s WALL ( 72 calls) fftw : 33.00s CPU 33.42s WALL ( 117048 calls) interpolate : 0.12s CPU 0.13s WALL ( 72 calls) Parallel routines fft_scatter : 23.63s CPU 23.79s WALL ( 117393 calls) PWSCF : 1m11.99s CPU 1m14.74s WALL This run was terminated on: 0: 0:34 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=