Program PWSCF v.5.4.0 starts on 28Mar2017 at 16:39:36 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 47 30 8 2071 1081 162 Max 48 31 9 2076 1109 169 Sum 3397 2225 633 149245 78805 11837 bravais-lattice index = 14 lattice parameter (alat) = 12.4438 a.u. unit-cell volume = 1926.9207 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 276.0000 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)= 12.443846 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Sb 5.00 121.76000 Sb( 1.00) Zn 12.00 65.40900 Zn( 1.00) 8 Sym. Ops. (no inversion) found ( 4 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,1] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [0,1,-1] cryst. s( 4) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) isym = 5 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 5) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 6) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 7 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s( 7) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) double point group D_2d (-42m) there are 7 classes and 2 irreducible representations the character table: E -E 2S4 -2S4 C2 2C2' 2s_d -C2 -2C2' -2s_d G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 G_7 2.00 -2.00 -1.41 1.41 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 2S4 7 8 inv. 90 deg rotation - cart. axis [-1,0,0] -2S4 -7 -8 inv. 90 deg rotation - cart. axis [-1,0,0] E C2 -C2 2 -2 180 deg rotation - cart. axis [1,0,0] 2C2' -2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,1] 2s_d -2s_d 5 -5 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0625000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1250000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0312500 k( 12) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 13) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.1250000 k( 14) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0625000 k( 15) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 16) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0312500 k( 17) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0625000 k( 18) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0625000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1250000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 12) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 13) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.1250000 k( 14) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0625000 k( 15) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 16) = ( -0.5000000 0.5000000 -0.0000000), wk = 0.0312500 k( 17) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0625000 k( 18) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0625000 Dense grid: 149245 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 78805 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 284, 52) NL pseudopotentials 0.44 Mb ( 142, 204) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2073) G-vector shells 0.00 Mb ( 547) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.90 Mb ( 284, 208) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.32 Mb ( 204, 2, 52) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 43.99083, renormalised to 44.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 5.5 secs per-process dynamical memory: 11.1 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.63E-04, avg # of iterations = 3.9 total cpu time spent up to now is 15.7 secs total energy = -375.97789554 Ry Harris-Foulkes estimate = -376.02760203 Ry estimated scf accuracy < 0.08161189 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-04, avg # of iterations = 3.3 total cpu time spent up to now is 21.6 secs total energy = -375.98314864 Ry Harris-Foulkes estimate = -376.04143202 Ry estimated scf accuracy < 0.11594499 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-04, avg # of iterations = 2.1 total cpu time spent up to now is 26.4 secs total energy = -376.00953192 Ry Harris-Foulkes estimate = -376.01014281 Ry estimated scf accuracy < 0.00231096 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-06, avg # of iterations = 5.6 total cpu time spent up to now is 34.2 secs total energy = -376.01154580 Ry Harris-Foulkes estimate = -376.01227460 Ry estimated scf accuracy < 0.00183513 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-06, avg # of iterations = 2.0 total cpu time spent up to now is 38.7 secs total energy = -376.01164276 Ry Harris-Foulkes estimate = -376.01172474 Ry estimated scf accuracy < 0.00022014 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-07, avg # of iterations = 2.8 total cpu time spent up to now is 43.5 secs total energy = -376.01166287 Ry Harris-Foulkes estimate = -376.01167522 Ry estimated scf accuracy < 0.00002299 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-08, avg # of iterations = 4.2 total cpu time spent up to now is 50.0 secs total energy = -376.01167380 Ry Harris-Foulkes estimate = -376.01167518 Ry estimated scf accuracy < 0.00000237 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-09, avg # of iterations = 2.2 total cpu time spent up to now is 54.6 secs total energy = -376.01167442 Ry Harris-Foulkes estimate = -376.01167443 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.85E-11, avg # of iterations = 4.3 total cpu time spent up to now is 61.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9795 PWs) bands (ev): -7.9710 -7.9710 -7.4374 -7.4374 -6.1273 -6.1273 -6.1100 -6.1100 -5.2532 -5.2532 -5.2454 -5.2454 -5.1707 -5.1707 -5.1098 -5.1098 -4.9206 -4.9206 -4.8967 -4.8967 -4.8827 -4.8827 -4.8330 -4.8330 -4.7694 -4.7694 -4.7198 -4.7198 -2.5961 -2.5961 -1.0676 -1.0676 -0.4897 -0.4897 0.0978 0.0978 0.3149 0.3149 0.4461 0.4461 0.9433 0.9433 1.6308 1.6308 1.6858 1.6858 1.7952 1.7952 2.0577 2.0577 3.9235 3.9235 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 0.0765 0.0765 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 9807 PWs) bands (ev): -7.8774 -7.8771 -7.4855 -7.4844 -6.1811 -6.1750 -6.1547 -6.1542 -5.2547 -5.2451 -5.2412 -5.2338 -5.1913 -5.1691 -5.1315 -5.1301 -4.9162 -4.9065 -4.8968 -4.8945 -4.8813 -4.8789 -4.8435 -4.8341 -4.7945 -4.7815 -4.7460 -4.7401 -2.3511 -2.3310 -1.4585 -1.3842 -0.4247 -0.4180 -0.0022 0.2463 0.4053 0.4657 0.5215 0.5867 0.7064 0.8256 1.4907 1.5322 1.7439 1.7576 1.8597 1.9331 2.1760 2.3006 3.7055 3.7215 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 0.9996 0.9915 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 9890 PWs) bands (ev): -7.6595 -7.6595 -7.6594 -7.6594 -6.2141 -6.2141 -6.2113 -6.2113 -5.2419 -5.2419 -5.2365 -5.2365 -5.1727 -5.1727 -5.1666 -5.1666 -4.9009 -4.9009 -4.8951 -4.8951 -4.8698 -4.8698 -4.8646 -4.8646 -4.7758 -4.7758 -4.7737 -4.7737 -1.9121 -1.9121 -1.8522 -1.8522 -0.2094 -0.2094 -0.1067 -0.1067 0.3151 0.3151 0.4789 0.4789 1.0812 1.0812 1.2466 1.2466 1.8964 1.8964 1.9890 1.9890 2.9190 2.9190 2.9586 2.9586 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 9769 PWs) bands (ev): -7.7941 -7.7935 -7.5023 -7.5010 -6.2414 -6.2392 -6.2117 -6.2001 -5.2520 -5.2433 -5.2341 -5.2247 -5.1917 -5.1902 -5.1566 -5.1352 -4.9098 -4.8998 -4.8954 -4.8910 -4.8802 -4.8755 -4.8453 -4.8304 -4.8160 -4.8075 -4.7880 -4.7507 -2.1379 -2.1192 -1.5976 -1.5405 -0.3653 -0.3461 -0.1396 0.1074 0.3269 0.4014 0.4787 0.5387 0.9918 1.1536 1.3133 1.3135 1.6633 1.7111 1.9374 2.0039 2.3147 2.3812 3.8167 3.9302 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 0.0076 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 9844 PWs) bands (ev): -7.6142 -7.6142 -7.6135 -7.6135 -6.2834 -6.2834 -6.2785 -6.2785 -5.2432 -5.2432 -5.2211 -5.2211 -5.1995 -5.1995 -5.1659 -5.1659 -4.8969 -4.8969 -4.8905 -4.8905 -4.8692 -4.8692 -4.8610 -4.8610 -4.8132 -4.8132 -4.7947 -4.7947 -1.8222 -1.8222 -1.7649 -1.7649 -0.1944 -0.1944 -0.1208 -0.1208 0.1008 0.1008 0.2970 0.2970 1.4290 1.4290 1.5096 1.5096 1.5505 1.5505 1.7455 1.7455 3.1536 3.1536 3.2606 3.2606 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 0.9984 0.9984 0.9680 0.9680 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 9844 PWs) bands (ev): -7.5630 -7.5630 -7.5630 -7.5630 -6.3552 -6.3552 -6.3552 -6.3552 -5.2290 -5.2290 -5.2290 -5.2290 -5.1923 -5.1923 -5.1923 -5.1923 -4.8878 -4.8878 -4.8878 -4.8878 -4.8594 -4.8594 -4.8594 -4.8594 -4.8355 -4.8355 -4.8355 -4.8355 -1.6865 -1.6865 -1.6865 -1.6865 -0.2709 -0.2709 -0.2709 -0.2709 0.1792 0.1792 0.1792 0.1792 1.1556 1.1556 1.1556 1.1556 2.0708 2.0708 2.0708 2.0708 3.4517 3.4517 3.4517 3.4517 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 9825 PWs) bands (ev): -7.7475 -7.7467 -7.5399 -7.5386 -6.2625 -6.2575 -6.1960 -6.1816 -5.2511 -5.2493 -5.2276 -5.2078 -5.2048 -5.1960 -5.1670 -5.1239 -4.9091 -4.9037 -4.8862 -4.8845 -4.8829 -4.8761 -4.8515 -4.8428 -4.8219 -4.8029 -4.7788 -4.7347 -2.3235 -2.2955 -1.3430 -1.2672 -0.5325 -0.5038 -0.2650 -0.1942 0.2669 0.3262 0.5695 0.6340 1.0022 1.0305 1.3499 1.5807 1.5855 1.6805 1.8936 1.9203 2.7122 2.7882 3.6268 3.7805 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 0.7668 0.6976 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 9834 PWs) bands (ev): -7.6065 -7.6065 -7.6053 -7.6040 -6.3305 -6.3300 -6.2365 -6.2275 -5.2488 -5.2461 -5.2215 -5.2197 -5.2070 -5.1963 -5.1699 -5.1413 -4.9085 -4.9028 -4.8859 -4.8822 -4.8758 -4.8722 -4.8547 -4.8502 -4.8296 -4.8236 -4.7798 -4.7579 -2.3615 -2.3592 -1.1484 -1.1132 -0.5440 -0.5162 -0.3520 -0.3145 0.1264 0.1311 0.4363 0.5086 1.3142 1.3396 1.4790 1.6048 1.7492 1.7754 1.9835 2.0615 2.7673 2.7845 3.5465 3.6641 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 0.9998 0.3584 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 9780 PWs) bands (ev): -7.5600 -7.5600 -7.5592 -7.5592 -6.4136 -6.4136 -6.2726 -6.2726 -5.2436 -5.2436 -5.2377 -5.2377 -5.1896 -5.1896 -5.1620 -5.1620 -4.9089 -4.9089 -4.8835 -4.8835 -4.8789 -4.8789 -4.8396 -4.8396 -4.8363 -4.8363 -4.7848 -4.7848 -2.4819 -2.4819 -0.8409 -0.8409 -0.6614 -0.6614 -0.5650 -0.5650 0.4122 0.4122 0.6537 0.6537 0.7352 0.7352 1.8787 1.8787 2.0697 2.0697 2.1305 2.1305 2.6946 2.6946 3.7391 3.7391 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 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 9808 PWs) bands (ev): -7.5567 -7.5567 -7.5556 -7.5556 -6.4314 -6.4314 -6.2305 -6.2305 -5.2536 -5.2536 -5.2433 -5.2433 -5.1818 -5.1818 -5.1450 -5.1450 -4.9205 -4.9205 -4.8887 -4.8887 -4.8770 -4.8770 -4.8356 -4.8356 -4.8318 -4.8318 -4.7388 -4.7388 -2.8120 -2.8120 -0.8595 -0.8595 -0.8004 -0.8004 -0.5146 -0.5146 0.7227 0.7227 0.7572 0.7572 0.9134 0.9134 1.8979 1.8979 2.0490 2.0490 2.2877 2.2877 2.3912 2.3912 3.7315 3.7315 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 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 9807 PWs) bands (ev): -7.8983 -7.8983 -7.5213 -7.5213 -6.1238 -6.1238 -6.1116 -6.1116 -5.2516 -5.2516 -5.2388 -5.2388 -5.1721 -5.1721 -5.1250 -5.1250 -4.9120 -4.9120 -4.8919 -4.8919 -4.8839 -4.8839 -4.8503 -4.8503 -4.7583 -4.7583 -4.7232 -4.7232 -2.4039 -2.4039 -1.3443 -1.3443 -0.4146 -0.4146 0.1009 0.1009 0.2444 0.2444 0.4576 0.4576 0.6048 0.6048 1.4168 1.4168 1.7785 1.7785 1.7878 1.7878 2.7000 2.7000 3.6044 3.6045 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 9890 PWs) bands (ev): -7.7155 -7.7155 -7.7155 -7.7155 -6.1168 -6.1168 -6.1168 -6.1168 -5.2423 -5.2423 -5.2423 -5.2423 -5.1556 -5.1556 -5.1556 -5.1556 -4.8954 -4.8954 -4.8954 -4.8954 -4.8761 -4.8761 -4.8761 -4.8761 -4.7367 -4.7367 -4.7367 -4.7367 -1.9129 -1.9129 -1.9129 -1.9129 -0.1395 -0.1395 -0.1395 -0.1395 0.1742 0.1742 0.1742 0.1742 0.9850 0.9850 0.9850 0.9850 1.8368 1.8368 1.8368 1.8368 3.3901 3.3901 3.3901 3.3901 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2500 0.0000 ( 9769 PWs) bands (ev): -7.8186 -7.8182 -7.5398 -7.5389 -6.1825 -6.1770 -6.1611 -6.1602 -5.2504 -5.2499 -5.2350 -5.2174 -5.1975 -5.1833 -5.1405 -5.1306 -4.9109 -4.9017 -4.8897 -4.8895 -4.8828 -4.8794 -4.8521 -4.8443 -4.7957 -4.7802 -4.7478 -4.7472 -2.2113 -2.1963 -1.5797 -1.5311 -0.4340 -0.4331 0.0046 0.1161 0.1375 0.3289 0.5466 0.6280 0.7835 0.8966 1.2186 1.2390 1.7320 1.7429 1.7913 1.8207 2.7969 2.9113 3.4755 3.4998 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2500 0.0000 ( 9844 PWs) bands (ev): -7.6774 -7.6774 -7.6763 -7.6763 -6.1787 -6.1787 -6.1693 -6.1693 -5.2466 -5.2466 -5.2246 -5.2246 -5.1907 -5.1907 -5.1447 -5.1447 -4.8983 -4.8983 -4.8899 -4.8899 -4.8737 -4.8737 -4.8660 -4.8660 -4.7803 -4.7803 -4.7558 -4.7558 -1.8855 -1.8855 -1.8698 -1.8698 -0.3727 -0.3727 -0.2468 -0.2468 0.3187 0.3187 0.5821 0.5821 0.8714 0.8714 1.0975 1.0975 1.6176 1.6176 1.7204 1.7204 3.4768 3.4768 3.6187 3.6187 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 0.1793 0.1793 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 9844 PWs) bands (ev): -7.6478 -7.6477 -7.6470 -7.6469 -6.2287 -6.2257 -6.2212 -6.2203 -5.2460 -5.2409 -5.2310 -5.2185 -5.1971 -5.1804 -5.1741 -5.1480 -4.9070 -4.8942 -4.8887 -4.8871 -4.8756 -4.8630 -4.8618 -4.8606 -4.7985 -4.7889 -4.7878 -4.7730 -1.8876 -1.8748 -1.8491 -1.8252 -0.3515 -0.3232 -0.2792 -0.1750 0.3654 0.3852 0.4756 0.6397 0.8810 0.9499 1.0706 1.1080 1.9032 1.9074 1.9442 2.0218 3.1357 3.1828 3.2155 3.2439 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5000 0.0000 ( 9844 PWs) bands (ev): -7.6355 -7.6355 -7.6343 -7.6343 -6.2401 -6.2401 -6.2310 -6.2310 -5.2375 -5.2375 -5.2274 -5.2274 -5.1931 -5.1931 -5.1606 -5.1606 -4.8999 -4.8999 -4.8866 -4.8866 -4.8599 -4.8599 -4.8578 -4.8578 -4.8110 -4.8110 -4.7911 -4.7911 -1.8371 -1.8371 -1.8326 -1.8326 -0.4089 -0.4089 -0.3400 -0.3400 0.4425 0.4425 0.6044 0.6044 0.7812 0.7812 0.8011 0.8011 1.9816 1.9816 2.0506 2.0506 3.5760 3.5760 3.5994 3.5994 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2500 0.2500 ( 9834 PWs) bands (ev): -7.6397 -7.6393 -7.6379 -7.6377 -6.2747 -6.2744 -6.1842 -6.1695 -5.2502 -5.2478 -5.2292 -5.2137 -5.1968 -5.1943 -5.1740 -5.1210 -4.9047 -4.9046 -4.8905 -4.8863 -4.8748 -4.8718 -4.8634 -4.8495 -4.8136 -4.8066 -4.7699 -4.7234 -2.4314 -2.4248 -1.0718 -1.0682 -0.7366 -0.6827 -0.3089 -0.3054 0.0969 0.1749 0.6787 0.7562 0.9557 0.9907 1.3288 1.3927 1.5550 1.6755 2.0892 2.1140 2.9664 3.0067 3.6683 3.7873 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 0.9562 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5000 0.2500 ( 9780 PWs) bands (ev): -7.5985 -7.5982 -7.5969 -7.5952 -6.3524 -6.3504 -6.2172 -6.2055 -5.2511 -5.2401 -5.2362 -5.2343 -5.1889 -5.1833 -5.1779 -5.1296 -4.9143 -4.9048 -4.8918 -4.8845 -4.8743 -4.8717 -4.8469 -4.8396 -4.8363 -4.8229 -4.7695 -4.7375 -2.5827 -2.5793 -0.9254 -0.8356 -0.5684 -0.5677 -0.4847 -0.4611 -0.1653 -0.0439 0.6011 0.6738 1.2963 1.3316 1.4702 1.6340 1.8826 1.9613 2.1887 2.2415 2.6111 2.6132 3.7825 3.9724 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 0.9999 0.0615 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.5969 ev ! total energy = -376.01167445 Ry Harris-Foulkes estimate = -376.01167445 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -254.03633140 Ry hartree contribution = 158.74364075 Ry xc contribution = -142.38337251 Ry ewald contribution = -138.33526274 Ry smearing contrib. (-TS) = -0.00034855 Ry convergence has been achieved in 9 iterations Writing output data file ZnSb2.save init_run : 4.91s CPU 2.62s WALL ( 1 calls) electrons : 103.31s CPU 55.89s WALL ( 1 calls) Called by init_run: wfcinit : 3.45s CPU 1.81s WALL ( 1 calls) potinit : 0.12s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 84.92s CPU 46.03s WALL ( 10 calls) sum_band : 14.59s CPU 7.85s WALL ( 10 calls) v_of_rho : 0.18s CPU 0.09s WALL ( 10 calls) v_h : 0.02s CPU 0.00s WALL ( 10 calls) v_xc : 0.16s CPU 0.09s WALL ( 10 calls) newd : 3.78s CPU 1.97s WALL ( 10 calls) mix_rho : 0.16s CPU 0.08s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.11s WALL ( 378 calls) cegterg : 81.70s CPU 44.38s WALL ( 180 calls) Called by sum_band: sum_band:bec : 3.81s CPU 1.94s WALL ( 180 calls) addusdens : 1.15s CPU 0.72s WALL ( 10 calls) Called by *egterg: h_psi : 54.44s CPU 29.71s WALL ( 794 calls) s_psi : 3.40s CPU 1.71s WALL ( 794 calls) g_psi : 0.06s CPU 0.03s WALL ( 596 calls) cdiaghg : 20.19s CPU 10.93s WALL ( 758 calls) cegterg:over : 2.69s CPU 1.40s WALL ( 596 calls) cegterg:upda : 2.00s CPU 1.05s WALL ( 596 calls) cegterg:last : 0.48s CPU 0.31s WALL ( 185 calls) cdiaghg:chol : 0.87s CPU 0.49s WALL ( 758 calls) cdiaghg:inve : 0.32s CPU 0.20s WALL ( 758 calls) cdiaghg:para : 1.04s CPU 0.61s WALL ( 1516 calls) Called by h_psi: h_psi:vloc : 46.99s CPU 25.81s WALL ( 794 calls) h_psi:vnl : 7.37s CPU 3.87s WALL ( 794 calls) add_vuspsi : 4.52s CPU 2.30s WALL ( 794 calls) General routines calbec : 3.83s CPU 2.06s WALL ( 974 calls) fft : 0.51s CPU 0.28s WALL ( 304 calls) ffts : 0.11s CPU 0.06s WALL ( 80 calls) fftw : 53.36s CPU 29.28s WALL ( 128464 calls) interpolate : 0.17s CPU 0.10s WALL ( 80 calls) Parallel routines fft_scatter : 35.54s CPU 19.40s WALL ( 128848 calls) PWSCF : 1m52.50s CPU 1m 5.26s WALL This run was terminated on: 16:40:41 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=