Program PWSCF v.5.4.0 starts on 12Feb2017 at 2:34: 2 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 65 26 7 4133 1049 161 Max 66 27 8 4142 1067 170 Sum 2347 955 271 148877 38095 5871 bravais-lattice index = 14 lattice parameter (alat) = 8.6474 a.u. unit-cell volume = 902.7738 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 54.00 number of Kohn-Sham states= 64 kinetic-energy cutoff = 46.0000 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)= 8.647386 celldm(2)= 1.000000 celldm(3)= 1.612107 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 1.612107 ) 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 0.620306 ) 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 Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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 15.00 208.98040 Bi( 1.00) Zn 12.00 65.40900 Zn( 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 ) ( -0.8060533 ) 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 ) ( -0.8060533 ) 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 ) ( -0.8060533 ) 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 ) ( -0.8060533 ) 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 ) ( -0.8060533 ) 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 ) ( -0.8060533 ) 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 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 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 0.2067688), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2067688), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2067688), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2067688), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2067688), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2067688), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2067688), 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: 148877 G-vectors FFT dimensions: ( 60, 60, 96) Smooth grid: 38095 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 276, 64) NL pseudopotentials 0.29 Mb ( 138, 136) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 4135) G-vector shells 0.02 Mb ( 2017) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.08 Mb ( 276, 256) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.27 Mb ( 136, 2, 64) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 53.99145, renormalised to 54.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.09E-04, avg # of iterations = 5.1 total cpu time spent up to now is 10.7 secs total energy = -606.14046045 Ry Harris-Foulkes estimate = -606.18247369 Ry estimated scf accuracy < 0.05949417 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 3.0 total cpu time spent up to now is 14.6 secs total energy = -606.14804320 Ry Harris-Foulkes estimate = -606.19260062 Ry estimated scf accuracy < 0.08934062 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 2.4 total cpu time spent up to now is 17.9 secs total energy = -606.16869929 Ry Harris-Foulkes estimate = -606.16907202 Ry estimated scf accuracy < 0.00138265 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-06, avg # of iterations = 4.7 total cpu time spent up to now is 22.2 secs total energy = -606.16902971 Ry Harris-Foulkes estimate = -606.16907279 Ry estimated scf accuracy < 0.00012222 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-07, avg # of iterations = 2.1 total cpu time spent up to now is 25.5 secs total energy = -606.16905387 Ry Harris-Foulkes estimate = -606.16905334 Ry estimated scf accuracy < 0.00000118 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-09, avg # of iterations = 3.9 total cpu time spent up to now is 29.6 secs total energy = -606.16905439 Ry Harris-Foulkes estimate = -606.16905435 Ry estimated scf accuracy < 0.00000008 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-10, avg # of iterations = 2.6 total cpu time spent up to now is 33.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4723 PWs) bands (ev): -17.4335 -17.4335 -17.4297 -17.4297 -17.4271 -17.4271 -17.4259 -17.4259 -14.4659 -14.4659 -14.4627 -14.4627 -14.4481 -14.4481 -14.4472 -14.4472 -14.4458 -14.4458 -14.4403 -14.4403 -4.7978 -4.7978 -4.0425 -4.0425 -0.8535 -0.8535 -0.8398 -0.8398 -0.8350 -0.8350 -0.7329 -0.7329 -0.5849 -0.5849 -0.5317 -0.5317 -0.4649 -0.4649 -0.4610 -0.4610 -0.4299 -0.4299 -0.3271 -0.3271 1.8562 1.8562 5.5529 5.5529 5.7389 5.7389 6.6720 6.6720 6.8274 6.8274 7.3598 7.3598 8.0654 8.0654 8.1142 8.1142 10.4772 10.4772 10.5169 10.5169 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 0.0000 0.0000 0.0000 0.0000 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 0.2068 ( 4806 PWs) bands (ev): -17.4325 -17.4325 -17.4306 -17.4306 -17.4268 -17.4268 -17.4262 -17.4262 -14.4652 -14.4652 -14.4636 -14.4636 -14.4467 -14.4467 -14.4461 -14.4461 -14.4461 -14.4461 -14.4423 -14.4423 -4.6328 -4.6328 -4.2585 -4.2585 -0.8496 -0.8496 -0.8404 -0.8404 -0.8270 -0.8270 -0.7753 -0.7753 -0.5760 -0.5760 -0.5452 -0.5452 -0.4598 -0.4598 -0.4533 -0.4533 -0.4377 -0.4377 -0.4188 -0.4188 2.7059 2.7059 4.4937 4.4937 5.7552 5.7552 6.2372 6.2372 7.0737 7.0737 7.6716 7.6716 7.6747 7.6747 8.4012 8.4012 10.7085 10.7086 10.8638 11.1653 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 0.0199 0.0199 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 4760 PWs) bands (ev): -17.4331 -17.4331 -17.4301 -17.4294 -17.4264 -17.4264 -17.4254 -17.4254 -14.4656 -14.4644 -14.4638 -14.4605 -14.4481 -14.4478 -14.4464 -14.4460 -14.4454 -14.4435 -14.4409 -14.4407 -4.6559 -4.6558 -3.9653 -3.9638 -0.8504 -0.8457 -0.8348 -0.8282 -0.8242 -0.8219 -0.7623 -0.6988 -0.5757 -0.5668 -0.5221 -0.5195 -0.4663 -0.4599 -0.4598 -0.4576 -0.4321 -0.4310 -0.3368 -0.2934 1.8374 2.0943 4.2304 4.6121 4.6326 4.9917 5.7872 5.9739 6.2485 6.4658 7.6578 7.6710 8.4864 8.5015 8.8161 8.8934 10.3164 10.3778 10.9272 10.9478 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 0.0088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.2068 ( 4754 PWs) bands (ev): -17.4324 -17.4322 -17.4309 -17.4304 -17.4261 -17.4261 -17.4256 -17.4256 -14.4645 -14.4643 -14.4640 -14.4620 -14.4468 -14.4466 -14.4459 -14.4454 -14.4448 -14.4443 -14.4423 -14.4422 -4.5021 -4.5016 -4.1588 -4.1576 -0.8425 -0.8415 -0.8324 -0.8304 -0.8251 -0.8092 -0.7926 -0.7474 -0.5651 -0.5595 -0.5331 -0.5321 -0.4648 -0.4544 -0.4534 -0.4469 -0.4420 -0.4376 -0.4149 -0.3865 2.5194 2.7888 3.8317 4.0037 4.5896 5.3272 5.5579 5.9235 6.2369 6.3633 6.9793 7.0725 8.6125 8.8794 8.9930 9.3420 10.2453 10.3054 10.9685 11.0960 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 0.0205 0.0000 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 ( 4748 PWs) bands (ev): -17.4324 -17.4322 -17.4305 -17.4297 -17.4251 -17.4251 -17.4245 -17.4244 -14.4645 -14.4639 -14.4619 -14.4594 -14.4479 -14.4469 -14.4455 -14.4447 -14.4435 -14.4425 -14.4394 -14.4394 -4.3128 -4.3126 -3.8275 -3.8257 -0.8478 -0.8362 -0.8129 -0.7964 -0.7946 -0.7798 -0.7735 -0.6767 -0.5453 -0.5313 -0.5079 -0.4853 -0.4600 -0.4533 -0.4441 -0.4356 -0.4261 -0.4188 -0.3128 -0.2495 1.7254 2.1978 3.0622 3.1541 3.2663 4.1435 5.1098 5.3060 5.5940 5.9333 6.8178 6.8548 8.4314 8.5020 9.0224 9.0604 10.7434 10.8395 11.3587 11.4870 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 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 0.2068 ( 4756 PWs) bands (ev): -17.4318 -17.4318 -17.4310 -17.4304 -17.4248 -17.4248 -17.4245 -17.4245 -14.4635 -14.4634 -14.4625 -14.4608 -14.4469 -14.4465 -14.4458 -14.4450 -14.4422 -14.4421 -14.4402 -14.4401 -4.1965 -4.1962 -3.9536 -3.9523 -0.8396 -0.8320 -0.8213 -0.8129 -0.7809 -0.7764 -0.7745 -0.7160 -0.5338 -0.5306 -0.5155 -0.5006 -0.4586 -0.4497 -0.4477 -0.4353 -0.4118 -0.4093 -0.3695 -0.3268 1.9754 2.2280 2.6375 2.6645 4.1474 4.7551 5.3027 5.3641 5.7303 5.8624 6.6153 6.6184 8.2372 8.3108 8.8113 8.9504 10.0954 10.1025 11.0630 11.3215 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 4750 PWs) bands (ev): -17.4318 -17.4318 -17.4303 -17.4303 -17.4243 -17.4243 -17.4240 -17.4240 -14.4638 -14.4638 -14.4601 -14.4601 -14.4469 -14.4469 -14.4455 -14.4455 -14.4421 -14.4421 -14.4378 -14.4378 -4.0739 -4.0739 -3.8000 -3.8000 -0.8405 -0.8405 -0.7985 -0.7985 -0.7691 -0.7691 -0.7009 -0.7009 -0.5281 -0.5281 -0.4812 -0.4812 -0.4496 -0.4496 -0.4323 -0.4323 -0.3597 -0.3597 -0.2888 -0.2888 1.7264 1.7264 2.3888 2.3888 3.7624 3.7624 5.0671 5.0671 5.2638 5.2638 6.4735 6.4735 8.3210 8.3210 8.9669 8.9669 10.7162 10.7162 11.5113 11.5113 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 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 0.2068 ( 4758 PWs) bands (ev): -17.4315 -17.4315 -17.4308 -17.4308 -17.4241 -17.4241 -17.4240 -17.4240 -14.4631 -14.4631 -14.4611 -14.4611 -14.4466 -14.4466 -14.4458 -14.4458 -14.4409 -14.4409 -14.4386 -14.4386 -4.0011 -4.0011 -3.8632 -3.8632 -0.8343 -0.8343 -0.8149 -0.8149 -0.7526 -0.7526 -0.7199 -0.7199 -0.5223 -0.5223 -0.4991 -0.4991 -0.4475 -0.4475 -0.4357 -0.4357 -0.3425 -0.3425 -0.3063 -0.3063 1.6712 1.6712 1.9870 1.9870 4.5166 4.5166 5.1916 5.1916 5.6457 5.6457 6.4111 6.4111 8.1141 8.1141 8.5275 8.5275 10.1963 10.1963 10.3967 10.3967 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 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 ( 4763 PWs) bands (ev): -17.4326 -17.4324 -17.4304 -17.4295 -17.4256 -17.4253 -17.4248 -17.4246 -14.4651 -14.4633 -14.4626 -14.4593 -14.4480 -14.4473 -14.4449 -14.4447 -14.4442 -14.4420 -14.4410 -14.4401 -4.4102 -4.4101 -3.8573 -3.8553 -0.8499 -0.8306 -0.8165 -0.8143 -0.8045 -0.7938 -0.7724 -0.6795 -0.5525 -0.5388 -0.5115 -0.4937 -0.4630 -0.4585 -0.4505 -0.4448 -0.4308 -0.4248 -0.3199 -0.2584 1.7972 2.2943 3.3873 3.4533 3.6542 4.3786 4.9310 4.9331 5.8480 5.9311 6.8126 6.9318 8.8900 9.5794 9.7157 9.7772 10.3767 10.4246 10.7573 10.9261 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 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 0.2068 ( 4752 PWs) bands (ev): -17.4320 -17.4319 -17.4309 -17.4304 -17.4253 -17.4252 -17.4248 -17.4247 -14.4640 -14.4631 -14.4630 -14.4608 -14.4470 -14.4467 -14.4447 -14.4443 -14.4439 -14.4425 -14.4420 -14.4406 -4.2811 -4.2807 -4.0049 -4.0034 -0.8418 -0.8280 -0.8167 -0.8164 -0.8044 -0.7968 -0.7765 -0.7222 -0.5404 -0.5363 -0.5193 -0.5051 -0.4632 -0.4597 -0.4432 -0.4401 -0.4281 -0.4244 -0.3846 -0.3444 2.1752 2.4972 3.0088 3.0737 4.1396 4.7860 5.1828 5.1951 5.6501 5.8060 6.4941 6.5919 8.9334 9.0368 9.5231 9.9298 10.5383 10.6666 10.9126 10.9156 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 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 ( 4740 PWs) bands (ev): -17.4319 -17.4315 -17.4306 -17.4300 -17.4247 -17.4245 -17.4240 -17.4238 -14.4650 -14.4620 -14.4606 -14.4589 -14.4473 -14.4463 -14.4455 -14.4442 -14.4433 -14.4418 -14.4388 -14.4387 -4.0835 -4.0830 -3.7963 -3.7949 -0.8440 -0.8288 -0.8027 -0.7927 -0.7911 -0.7575 -0.7321 -0.6763 -0.5280 -0.5180 -0.4975 -0.4635 -0.4519 -0.4480 -0.4366 -0.4286 -0.3981 -0.3654 -0.2955 -0.2428 1.6899 2.0362 2.4897 2.6424 3.4068 4.0783 4.1674 4.6987 5.1973 5.3233 5.9698 6.0551 9.1571 9.7588 9.9652 10.0447 10.1917 10.2255 11.6795 11.6972 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 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.2068 ( 4758 PWs) bands (ev): -17.4315 -17.4314 -17.4309 -17.4306 -17.4245 -17.4245 -17.4238 -17.4237 -14.4636 -14.4620 -14.4614 -14.4603 -14.4467 -14.4463 -14.4454 -14.4446 -14.4422 -14.4409 -14.4399 -14.4390 -4.0075 -4.0075 -3.8633 -3.8623 -0.8375 -0.8271 -0.8088 -0.8065 -0.7787 -0.7623 -0.7304 -0.7011 -0.5199 -0.5140 -0.5039 -0.4833 -0.4558 -0.4500 -0.4379 -0.4321 -0.3700 -0.3596 -0.3134 -0.2824 1.7109 1.8754 2.1650 2.2167 3.9534 4.2140 4.9027 5.1372 5.1414 5.4438 6.1854 6.2534 8.6621 8.9155 9.4595 9.8052 10.4373 10.5407 10.9244 11.1975 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 1.0000 1.0000 0.4781 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 4752 PWs) bands (ev): -17.4316 -17.4307 -17.4307 -17.4306 -17.4245 -17.4245 -17.4235 -17.4235 -14.4653 -14.4603 -14.4603 -14.4583 -14.4460 -14.4460 -14.4449 -14.4449 -14.4440 -14.4400 -14.4400 -14.4389 -3.8733 -3.8732 -3.8732 -3.8714 -0.8337 -0.8337 -0.7932 -0.7932 -0.7912 -0.7519 -0.6916 -0.6916 -0.5176 -0.5176 -0.4918 -0.4476 -0.4474 -0.4474 -0.4287 -0.4287 -0.3295 -0.3295 -0.3115 -0.2508 1.7480 2.1327 2.3831 2.3831 3.2737 3.2737 4.3355 4.7276 4.7276 5.1961 5.3768 5.3768 9.5146 9.5146 10.0250 11.5268 11.5396 11.5396 12.0395 12.1735 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 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 = 0.3333 0.5774 0.2068 ( 4728 PWs) bands (ev): -17.4313 -17.4309 -17.4309 -17.4308 -17.4244 -17.4244 -17.4233 -17.4233 -14.4635 -14.4609 -14.4609 -14.4600 -14.4457 -14.4457 -14.4449 -14.4449 -14.4428 -14.4402 -14.4397 -14.4397 -3.8643 -3.8643 -3.8634 -3.8625 -0.8308 -0.8308 -0.7957 -0.7957 -0.7850 -0.7643 -0.7012 -0.7012 -0.5109 -0.5109 -0.4908 -0.4723 -0.4524 -0.4524 -0.4306 -0.4306 -0.3286 -0.3286 -0.2818 -0.2542 1.6247 1.7721 2.1090 2.1090 3.4923 3.4923 4.6400 4.6400 5.2513 5.7580 5.8909 5.8909 9.0548 9.6020 9.6020 9.6671 10.5297 10.5297 11.9054 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 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 6.1842 ev ! total energy = -606.16905441 Ry Harris-Foulkes estimate = -606.16905441 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -330.77247048 Ry hartree contribution = 208.02711137 Ry xc contribution = -158.66242569 Ry ewald contribution = -324.76108986 Ry smearing contrib. (-TS) = -0.00017975 Ry convergence has been achieved in 7 iterations Writing output data file ZnBi.save init_run : 3.11s CPU 1.71s WALL ( 1 calls) electrons : 56.84s CPU 30.00s WALL ( 1 calls) Called by init_run: wfcinit : 1.75s CPU 0.91s WALL ( 1 calls) potinit : 0.25s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 44.48s CPU 23.20s WALL ( 8 calls) sum_band : 9.10s CPU 5.00s WALL ( 8 calls) v_of_rho : 0.14s CPU 0.07s WALL ( 8 calls) v_h : 0.01s CPU 0.00s WALL ( 8 calls) v_xc : 0.12s CPU 0.07s WALL ( 8 calls) newd : 3.14s CPU 1.72s WALL ( 8 calls) mix_rho : 0.19s CPU 0.10s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.05s WALL ( 238 calls) cegterg : 42.87s CPU 22.37s WALL ( 112 calls) Called by sum_band: sum_band:bec : 1.65s CPU 0.83s WALL ( 112 calls) addusdens : 1.75s CPU 1.15s WALL ( 8 calls) Called by *egterg: h_psi : 27.01s CPU 14.15s WALL ( 502 calls) s_psi : 1.71s CPU 0.85s WALL ( 502 calls) g_psi : 0.03s CPU 0.02s WALL ( 376 calls) cdiaghg : 11.51s CPU 5.88s WALL ( 474 calls) cegterg:over : 1.56s CPU 0.84s WALL ( 376 calls) cegterg:upda : 1.10s CPU 0.59s WALL ( 376 calls) cegterg:last : 0.34s CPU 0.19s WALL ( 112 calls) cdiaghg:chol : 0.82s CPU 0.37s WALL ( 474 calls) cdiaghg:inve : 0.37s CPU 0.19s WALL ( 474 calls) cdiaghg:para : 0.64s CPU 0.39s WALL ( 948 calls) Called by h_psi: h_psi:vloc : 23.49s CPU 12.33s WALL ( 502 calls) h_psi:vnl : 3.48s CPU 1.80s WALL ( 502 calls) add_vuspsi : 2.16s CPU 1.09s WALL ( 502 calls) General routines calbec : 1.75s CPU 0.94s WALL ( 614 calls) fft : 0.47s CPU 0.26s WALL ( 242 calls) ffts : 0.06s CPU 0.03s WALL ( 64 calls) fftw : 26.48s CPU 13.92s WALL ( 93456 calls) interpolate : 0.12s CPU 0.06s WALL ( 64 calls) Parallel routines fft_scatter : 12.07s CPU 6.42s WALL ( 93762 calls) PWSCF : 1m 3.13s CPU 0m35.54s WALL This run was terminated on: 2:34:37 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=