Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:39:26 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 60 49 14 2132 1595 246 Max 61 50 15 2137 1612 251 Sum 2185 1789 517 76813 57747 8925 bravais-lattice index = 14 lattice parameter (alat) = 10.6501 a.u. unit-cell volume = 1207.9897 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 242.0000 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)= 10.650118 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 Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Sb 5.00 121.76000 Sb( 1.00) 12 Sym. Ops. (no inversion) found ( 9 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group T (23) there are 7 classes and 3 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 G_6 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 G_7 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 G_7 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 11 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 = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 Dense grid: 76813 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 57747 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 412, 44) NL pseudopotentials 0.63 Mb ( 206, 200) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2132) G-vector shells 0.00 Mb ( 463) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.11 Mb ( 412, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.27 Mb ( 200, 2, 44) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 35.98901, renormalised to 36.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.11E-04, avg # of iterations = 2.8 total cpu time spent up to now is 7.0 secs total energy = -119.23278065 Ry Harris-Foulkes estimate = -119.30287701 Ry estimated scf accuracy < 0.12386889 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-04, avg # of iterations = 4.0 total cpu time spent up to now is 9.7 secs total energy = -119.24977577 Ry Harris-Foulkes estimate = -119.29263351 Ry estimated scf accuracy < 0.08157149 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-04, avg # of iterations = 2.5 total cpu time spent up to now is 11.8 secs total energy = -119.26748543 Ry Harris-Foulkes estimate = -119.26783843 Ry estimated scf accuracy < 0.00145151 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged ethr = 4.03E-06, avg # of iterations = 7.2 total cpu time spent up to now is 15.5 secs total energy = -119.27077880 Ry Harris-Foulkes estimate = -119.27145011 Ry estimated scf accuracy < 0.00368610 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-06, avg # of iterations = 1.5 total cpu time spent up to now is 17.1 secs total energy = -119.26926776 Ry Harris-Foulkes estimate = -119.27081486 Ry estimated scf accuracy < 0.00238017 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-06, avg # of iterations = 5.1 total cpu time spent up to now is 20.0 secs total energy = -119.26999008 Ry Harris-Foulkes estimate = -119.27048574 Ry estimated scf accuracy < 0.00083913 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-06, avg # of iterations = 3.2 total cpu time spent up to now is 22.1 secs total energy = -119.27022531 Ry Harris-Foulkes estimate = -119.27025335 Ry estimated scf accuracy < 0.00004443 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-07, avg # of iterations = 3.5 total cpu time spent up to now is 24.5 secs total energy = -119.27025346 Ry Harris-Foulkes estimate = -119.27025342 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-10, avg # of iterations = 10.5 total cpu time spent up to now is 29.0 secs total energy = -119.27025471 Ry Harris-Foulkes estimate = -119.27025493 Ry estimated scf accuracy < 0.00000065 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-10, avg # of iterations = 4.1 total cpu time spent up to now is 31.6 secs total energy = -119.27025472 Ry Harris-Foulkes estimate = -119.27025477 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-10, avg # of iterations = 4.0 total cpu time spent up to now is 34.3 secs total energy = -119.27025475 Ry Harris-Foulkes estimate = -119.27025478 Ry estimated scf accuracy < 0.00000006 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-10, avg # of iterations = 2.4 total cpu time spent up to now is 36.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7123 PWs) bands (ev): -2.3868 -2.3868 0.3075 0.3075 0.3075 0.3075 0.3101 0.3101 5.0815 5.0815 5.0815 5.0815 5.1090 5.1090 5.8885 5.8885 5.9534 5.9534 5.9534 5.9534 6.9410 6.9410 7.1627 7.1627 7.1627 7.1627 7.7187 7.7187 8.0239 8.0239 8.0239 8.0239 8.7244 8.7244 8.7917 8.7917 8.7917 8.7917 10.9060 10.9060 10.9641 10.9641 10.9641 10.9641 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 7196 PWs) bands (ev): -2.1090 -2.1090 -0.4366 -0.4362 0.4206 0.4264 0.6900 0.6977 4.4714 4.5152 5.1253 5.1896 5.2528 5.3124 5.3477 5.4196 5.8430 5.8634 6.7010 6.7048 7.0016 7.0046 7.1652 7.1671 7.5975 7.6032 7.6632 7.7049 7.9815 8.0972 8.1118 8.1960 8.6780 8.6807 8.7174 8.7286 8.8792 8.9553 10.5322 10.5346 10.8689 10.8718 11.0029 11.0098 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 7224 PWs) bands (ev): -1.3650 -1.3650 -1.3649 -1.3649 0.6550 0.6550 0.6655 0.6655 4.5551 4.5551 4.6337 4.6337 5.2642 5.2642 5.3129 5.3129 6.5207 6.5207 6.5530 6.5530 6.8140 6.8140 6.9224 6.9224 7.7708 7.7708 7.9209 7.9209 8.1554 8.1554 8.1653 8.1653 8.6862 8.6862 8.7055 8.7055 9.8530 9.8530 9.8721 9.8721 11.1649 11.1652 11.1858 11.1860 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 7211 PWs) bands (ev): -1.8460 -1.8456 -0.5008 -0.4984 0.1829 0.1846 0.7080 0.7133 4.4763 4.5587 4.6796 4.7352 5.1024 5.1504 5.6035 5.7018 5.9879 6.1348 6.5383 6.6138 6.8060 6.8260 7.1321 7.1725 7.6320 7.7396 7.9594 7.9966 8.0871 8.1914 8.3440 8.4156 8.6734 8.6803 8.8715 8.9327 9.0532 9.0792 10.3809 10.4055 10.6012 10.6178 10.8707 10.9386 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 7198 PWs) bands (ev): -1.1615 -1.1615 -1.1595 -1.1595 0.4034 0.4034 0.4147 0.4147 4.6510 4.6510 4.7767 4.7767 5.1548 5.1548 5.2457 5.2457 6.2037 6.2037 6.2892 6.2892 6.7036 6.7036 6.7827 6.7827 8.0444 8.0444 8.2062 8.2062 8.2929 8.2929 8.3612 8.3612 8.9574 8.9574 8.9952 8.9952 9.9445 9.9445 9.9669 9.9669 10.4910 10.4910 10.5296 10.5296 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 7248 PWs) bands (ev): -0.8470 -0.8470 -0.8470 -0.8470 0.0406 0.0406 0.0406 0.0406 4.8493 4.8493 4.8493 4.8493 5.4135 5.4135 5.4135 5.4135 5.6734 5.6734 5.6734 5.6734 6.6443 6.6443 6.6443 6.6443 8.0978 8.0978 8.0978 8.0978 8.7554 8.7554 8.7554 8.7554 9.3792 9.3792 9.3792 9.3792 10.0004 10.0004 10.0004 10.0004 10.0699 10.0699 10.0699 10.0699 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 0.0190 0.0190 0.0190 0.0190 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 7199 PWs) bands (ev): -1.5977 -1.5975 -0.4749 -0.4703 0.0581 0.0632 0.6047 0.6051 4.0042 4.0247 4.5167 4.5901 5.3270 5.4343 5.6330 5.6705 6.1660 6.2107 6.6167 6.7329 6.7703 6.9078 7.2659 7.3343 7.4327 7.4393 7.9186 7.9341 7.9741 8.0975 8.5085 8.6239 8.8613 8.8658 9.0905 9.0916 9.3453 9.3609 10.4640 10.4737 10.5086 10.5164 10.5407 10.5639 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 0.1895 0.0693 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 7248 PWs) bands (ev): -0.9715 -0.9715 -0.9684 -0.9684 0.2710 0.2710 0.2806 0.2806 4.0939 4.0939 4.1445 4.1445 5.5715 5.5715 5.6512 5.6512 6.0872 6.0872 6.1415 6.1415 7.1775 7.1775 7.2570 7.2570 7.6723 7.6723 7.8173 7.8173 8.2620 8.2620 8.3355 8.3355 9.2460 9.2460 9.2624 9.2624 10.0268 10.0268 10.0542 10.0542 10.5543 10.5544 10.5894 10.5895 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 0.9971 0.9971 0.9905 0.9905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 7220 PWs) bands (ev): -0.6727 -0.6727 -0.6711 -0.6711 0.0082 0.0082 0.0096 0.0096 4.0558 4.0558 4.0849 4.0849 5.0233 5.0233 5.0766 5.0766 6.6464 6.6464 6.7202 6.7202 6.9373 6.9373 7.0196 7.0196 7.8438 7.8438 7.8857 7.8857 8.3677 8.3677 8.3704 8.3704 9.6468 9.6468 9.6531 9.6531 10.1600 10.1600 10.1710 10.1710 10.2888 10.2888 10.2939 10.2939 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 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 =-0.5000-0.5000-0.5000 ( 7208 PWs) bands (ev): -0.2684 -0.2684 -0.2684 -0.2684 -0.2684 -0.2684 -0.2641 -0.2641 4.1422 4.1422 4.1422 4.1422 4.1422 4.1422 4.2122 4.2122 7.2837 7.2837 7.4765 7.4765 7.4765 7.4765 7.4765 7.4765 7.7568 7.7568 7.7568 7.7568 7.7568 7.7568 7.8296 7.8296 10.2168 10.2168 10.2168 10.2168 10.2169 10.2169 10.3072 10.3072 10.6879 10.6882 10.8147 10.8148 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 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 = 0.0000-0.5000 0.2500 ( 7198 PWs) bands (ev): -1.1631 -1.1631 -1.1604 -1.1604 0.4099 0.4099 0.4196 0.4196 4.5145 4.5145 4.6052 4.6052 5.2856 5.2856 5.3962 5.3962 6.2386 6.2386 6.2941 6.2941 6.9141 6.9141 7.0058 7.0058 7.7917 7.7917 7.8767 7.8767 8.2690 8.2690 8.3597 8.3597 8.9661 8.9661 8.9758 8.9758 9.9441 9.9441 9.9648 9.9648 10.6157 10.6157 10.6801 10.6801 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.3255 ev ! total energy = -119.27025475 Ry Harris-Foulkes estimate = -119.27025476 Ry estimated scf accuracy < 5.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 43.14620581 Ry hartree contribution = 1.10879667 Ry xc contribution = -75.54379238 Ry ewald contribution = -87.98132742 Ry smearing contrib. (-TS) = -0.00013742 Ry convergence has been achieved in 12 iterations Writing output data file ZrSb.save init_run : 3.08s CPU 1.64s WALL ( 1 calls) electrons : 62.47s CPU 33.15s WALL ( 1 calls) Called by init_run: wfcinit : 2.38s CPU 1.23s WALL ( 1 calls) potinit : 0.11s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 51.78s CPU 27.33s WALL ( 13 calls) sum_band : 7.40s CPU 3.99s WALL ( 13 calls) v_of_rho : 0.13s CPU 0.07s WALL ( 13 calls) v_h : 0.02s CPU 0.01s WALL ( 13 calls) v_xc : 0.12s CPU 0.06s WALL ( 13 calls) newd : 3.16s CPU 1.75s WALL ( 13 calls) mix_rho : 0.11s CPU 0.06s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.12s WALL ( 297 calls) cegterg : 48.95s CPU 25.89s WALL ( 143 calls) Called by sum_band: sum_band:bec : 2.01s CPU 1.01s WALL ( 143 calls) addusdens : 0.79s CPU 0.55s WALL ( 13 calls) Called by *egterg: h_psi : 31.26s CPU 16.58s WALL ( 740 calls) s_psi : 2.80s CPU 1.41s WALL ( 740 calls) g_psi : 0.07s CPU 0.04s WALL ( 586 calls) cdiaghg : 11.10s CPU 5.94s WALL ( 718 calls) cegterg:over : 2.06s CPU 1.08s WALL ( 586 calls) cegterg:upda : 1.68s CPU 0.89s WALL ( 586 calls) cegterg:last : 0.72s CPU 0.36s WALL ( 175 calls) cdiaghg:chol : 0.56s CPU 0.34s WALL ( 718 calls) cdiaghg:inve : 0.34s CPU 0.17s WALL ( 718 calls) cdiaghg:para : 0.65s CPU 0.33s WALL ( 1436 calls) Called by h_psi: h_psi:vloc : 24.66s CPU 13.14s WALL ( 740 calls) h_psi:vnl : 6.48s CPU 3.39s WALL ( 740 calls) add_vuspsi : 3.76s CPU 1.93s WALL ( 740 calls) General routines calbec : 3.41s CPU 1.84s WALL ( 883 calls) fft : 0.43s CPU 0.21s WALL ( 397 calls) ffts : 0.08s CPU 0.04s WALL ( 104 calls) fftw : 26.15s CPU 13.98s WALL ( 104168 calls) interpolate : 0.14s CPU 0.08s WALL ( 104 calls) Parallel routines fft_scatter : 13.00s CPU 6.99s WALL ( 104669 calls) PWSCF : 1m 7.55s CPU 0m37.14s WALL This run was terminated on: 4:40: 3 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=