Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:29 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 36 processors 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 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 k-point group (pool) 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 50 41 11 2716 2035 299 Max 51 42 12 2724 2064 306 Sum 1801 1489 421 97929 73681 10867 bravais-lattice index = 14 lattice parameter (alat) = 8.3904 a.u. unit-cell volume = 996.4242 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 8.390383 celldm(2)= 1.000000 celldm(3)= 1.686937 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 1.686937 ) 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 0.592790 ) PseudoPot. # 1 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients 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 PseudoPot. # 3 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 Na 9.00 22.98980 Na( 1.00) Sb 5.00 121.76000 Sb( 1.00) Zn 12.00 65.40900 Zn( 1.00) 16 Sym. Ops., with inversion, found (12 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 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -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 = 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 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 = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1975968), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1975968), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1975968), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1975968), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1975968), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1975968), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 97929 G-vectors FFT dimensions: ( 50, 50, 81) Smooth grid: 73681 G-vectors FFT dimensions: ( 45, 45, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.48 Mb ( 510, 62) NL pseudopotentials 0.64 Mb ( 255, 164) Each V/rho on FFT grid 0.11 Mb ( 7500) Each G-vector array 0.02 Mb ( 2722) G-vector shells 0.01 Mb ( 1296) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.93 Mb ( 510, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.31 Mb ( 164, 2, 62) Arrays for rho mixing 0.92 Mb ( 7500, 8) Initial potential from superposition of free atoms starting charge 51.97941, renormalised to 52.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 3.7 secs per-process dynamical memory: 56.0 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 3.5 total cpu time spent up to now is 8.9 secs total energy = -531.22813231 Ry Harris-Foulkes estimate = -531.27527952 Ry estimated scf accuracy < 0.08528829 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-04, avg # of iterations = 4.7 total cpu time spent up to now is 12.3 secs total energy = -531.22434257 Ry Harris-Foulkes estimate = -531.28168820 Ry estimated scf accuracy < 0.11835664 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-04, avg # of iterations = 3.2 total cpu time spent up to now is 15.3 secs total energy = -531.25365809 Ry Harris-Foulkes estimate = -531.25933646 Ry estimated scf accuracy < 0.01456165 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-05, avg # of iterations = 2.5 total cpu time spent up to now is 17.8 secs total energy = -531.25627146 Ry Harris-Foulkes estimate = -531.25631774 Ry estimated scf accuracy < 0.00028580 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.50E-07, avg # of iterations = 4.3 total cpu time spent up to now is 21.0 secs total energy = -531.25634046 Ry Harris-Foulkes estimate = -531.25637395 Ry estimated scf accuracy < 0.00006680 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-07, avg # of iterations = 2.0 total cpu time spent up to now is 23.6 secs total energy = -531.25635464 Ry Harris-Foulkes estimate = -531.25635609 Ry estimated scf accuracy < 0.00000361 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-09, avg # of iterations = 3.7 total cpu time spent up to now is 26.7 secs total energy = -531.25635596 Ry Harris-Foulkes estimate = -531.25635604 Ry estimated scf accuracy < 0.00000029 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-10, avg # of iterations = 2.2 total cpu time spent up to now is 29.3 secs total energy = -531.25635602 Ry Harris-Foulkes estimate = -531.25635602 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-11, avg # of iterations = 3.3 total cpu time spent up to now is 32.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9257 PWs) bands (ev): -46.9191 -46.9191 -46.9184 -46.9184 -18.9670 -18.9670 -18.9606 -18.9606 -18.7895 -18.7895 -18.7880 -18.7880 -18.7828 -18.7828 -18.7815 -18.7815 -4.8098 -4.8098 -3.5496 -3.5496 -1.8043 -1.8043 -1.7818 -1.7818 -1.7579 -1.7579 -1.6760 -1.6760 -1.4446 -1.4446 -1.3946 -1.3946 -1.3647 -1.3647 -1.2971 -1.2971 -1.2288 -1.2288 -1.1123 -1.1123 1.2087 1.2087 3.5673 3.5673 3.7954 3.7954 5.2122 5.2122 5.3464 5.3464 5.8716 5.8716 6.1132 6.1132 6.6521 6.6521 7.0029 7.0029 8.7428 8.7428 9.5036 9.5037 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 0.9545 0.9545 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 0.1976 ( 9193 PWs) bands (ev): -46.9191 -46.9191 -46.9184 -46.9184 -18.9669 -18.9669 -18.9605 -18.9605 -18.7893 -18.7893 -18.7880 -18.7880 -18.7827 -18.7827 -18.7813 -18.7813 -4.7499 -4.7499 -3.6560 -3.6560 -1.8043 -1.8043 -1.7821 -1.7821 -1.7505 -1.7505 -1.6958 -1.6958 -1.4841 -1.4841 -1.3881 -1.3881 -1.3646 -1.3646 -1.2969 -1.2969 -1.2288 -1.2288 -1.1173 -1.1173 1.7121 1.7121 3.6217 3.6217 3.8478 3.8478 4.0517 4.0517 5.3752 5.3752 5.5076 5.5076 5.9028 5.9028 7.1765 7.1765 8.1138 8.1138 8.4106 8.4106 10.1462 10.1463 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 0.6790 0.6790 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 9236 PWs) bands (ev): -46.9190 -46.9190 -46.9184 -46.9184 -18.9668 -18.9668 -18.9615 -18.9615 -18.7895 -18.7895 -18.7884 -18.7884 -18.7830 -18.7830 -18.7820 -18.7820 -4.5893 -4.5893 -3.5152 -3.5152 -1.7871 -1.7871 -1.7572 -1.7572 -1.7417 -1.7417 -1.6621 -1.6621 -1.4610 -1.4610 -1.3817 -1.3817 -1.3244 -1.3244 -1.3089 -1.3089 -1.2150 -1.2150 -1.1491 -1.1491 1.3312 1.3312 2.0731 2.0731 3.9659 3.9659 4.1734 4.1734 5.0993 5.0993 5.9032 5.9032 6.1995 6.1995 7.5744 7.5744 8.4878 8.4878 8.8857 8.8857 9.7027 9.7027 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 0.6719 0.6719 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.1976 ( 9211 PWs) bands (ev): -46.9190 -46.9190 -46.9184 -46.9184 -18.9666 -18.9666 -18.9615 -18.9615 -18.7893 -18.7893 -18.7884 -18.7884 -18.7830 -18.7830 -18.7820 -18.7820 -4.5337 -4.5337 -3.5997 -3.5997 -1.7869 -1.7869 -1.7575 -1.7575 -1.7402 -1.7402 -1.6694 -1.6694 -1.4730 -1.4730 -1.3796 -1.3796 -1.3317 -1.3317 -1.3086 -1.3086 -1.2211 -1.2211 -1.1667 -1.1667 1.6177 1.6177 2.0682 2.0682 3.9578 3.9578 4.0429 4.0429 4.8551 4.8551 5.7366 5.7366 6.2716 6.2716 7.7737 7.7737 8.6876 8.6876 8.9387 8.9387 9.8941 9.8941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 9230 PWs) bands (ev): -46.9188 -46.9188 -46.9186 -46.9186 -18.9657 -18.9657 -18.9637 -18.9637 -18.7896 -18.7896 -18.7889 -18.7889 -18.7835 -18.7835 -18.7828 -18.7828 -4.0462 -4.0462 -3.5920 -3.5920 -1.7342 -1.7342 -1.7166 -1.7166 -1.6920 -1.6920 -1.6358 -1.6358 -1.4030 -1.4030 -1.3828 -1.3828 -1.3584 -1.3584 -1.3256 -1.3256 -1.2986 -1.2986 -1.1563 -1.1563 0.9485 0.9485 1.2620 1.2620 3.2782 3.2782 4.0513 4.0513 4.7210 4.7210 5.5092 5.5092 6.9477 6.9477 7.8460 7.8460 8.9127 8.9127 9.3617 9.3617 9.9558 9.9560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.1976 ( 9202 PWs) bands (ev): -46.9188 -46.9188 -46.9186 -46.9186 -18.9656 -18.9656 -18.9637 -18.9637 -18.7896 -18.7896 -18.7889 -18.7889 -18.7834 -18.7834 -18.7827 -18.7827 -4.0125 -4.0125 -3.6162 -3.6162 -1.7322 -1.7322 -1.7167 -1.7167 -1.6919 -1.6919 -1.6341 -1.6341 -1.4037 -1.4037 -1.3794 -1.3794 -1.3573 -1.3573 -1.3235 -1.3235 -1.2985 -1.2985 -1.1582 -1.1582 0.7477 0.7477 1.1314 1.1314 3.8575 3.8575 4.5235 4.5235 4.7920 4.7920 5.4929 5.4929 6.4448 6.4448 7.3023 7.3023 8.1565 8.1565 8.9458 8.9458 9.7297 9.7297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 9213 PWs) bands (ev): -46.9189 -46.9189 -46.9185 -46.9185 -18.9665 -18.9665 -18.9623 -18.9623 -18.7898 -18.7898 -18.7881 -18.7881 -18.7840 -18.7840 -18.7821 -18.7821 -4.3791 -4.3791 -3.4665 -3.4665 -1.7999 -1.7999 -1.7326 -1.7326 -1.7277 -1.7277 -1.6387 -1.6387 -1.4487 -1.4487 -1.3693 -1.3693 -1.3301 -1.3301 -1.3104 -1.3104 -1.2377 -1.2377 -1.1313 -1.1313 1.4385 1.4385 2.0168 2.0168 2.7742 2.7742 3.9880 3.9880 4.5555 4.5555 5.0141 5.0141 7.4558 7.4558 8.3047 8.3047 8.8134 8.8134 9.1731 9.1731 9.3661 9.3661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.1976 ( 9225 PWs) bands (ev): -46.9189 -46.9189 -46.9185 -46.9185 -18.9665 -18.9665 -18.9623 -18.9623 -18.7898 -18.7898 -18.7881 -18.7881 -18.7840 -18.7840 -18.7822 -18.7822 -4.3280 -4.3280 -3.5347 -3.5347 -1.8004 -1.8004 -1.7315 -1.7315 -1.7267 -1.7267 -1.6416 -1.6416 -1.4543 -1.4543 -1.3674 -1.3674 -1.3312 -1.3312 -1.3111 -1.3111 -1.2378 -1.2378 -1.1641 -1.1641 1.6309 1.6309 2.0611 2.0611 2.5699 2.5699 4.1492 4.1492 4.4096 4.4096 5.0438 5.0438 7.8397 7.8397 7.9702 7.9702 8.5719 8.5719 9.3004 9.3005 9.3644 9.3644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 9240 PWs) bands (ev): -46.9188 -46.9188 -46.9186 -46.9186 -18.9658 -18.9658 -18.9642 -18.9642 -18.7904 -18.7904 -18.7876 -18.7876 -18.7855 -18.7855 -18.7825 -18.7825 -3.8754 -3.8754 -3.4923 -3.4923 -1.7714 -1.7714 -1.7194 -1.7194 -1.6748 -1.6748 -1.6154 -1.6154 -1.4136 -1.4136 -1.3824 -1.3824 -1.3407 -1.3407 -1.3266 -1.3266 -1.2721 -1.2721 -1.1217 -1.1217 1.0851 1.0851 1.3359 1.3359 3.2349 3.2349 3.4284 3.4284 4.0276 4.0276 4.2525 4.2525 7.4656 7.4656 7.5859 7.5859 8.9162 8.9162 9.0617 9.0617 9.6129 9.6129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.1976 ( 9230 PWs) bands (ev): -46.9188 -46.9188 -46.9186 -46.9186 -18.9657 -18.9657 -18.9642 -18.9642 -18.7904 -18.7904 -18.7876 -18.7876 -18.7854 -18.7854 -18.7825 -18.7825 -3.8459 -3.8459 -3.5135 -3.5135 -1.7714 -1.7714 -1.7198 -1.7198 -1.6698 -1.6698 -1.6148 -1.6148 -1.4137 -1.4137 -1.3809 -1.3809 -1.3376 -1.3376 -1.3253 -1.3253 -1.2708 -1.2708 -1.1257 -1.1257 0.9559 0.9559 1.2279 1.2279 3.0957 3.0957 3.8293 3.8293 4.1573 4.1573 4.4939 4.4939 7.2557 7.2557 7.6643 7.6643 8.4058 8.4058 8.8375 8.8375 9.9817 9.9817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 9216 PWs) bands (ev): -46.9187 -46.9187 -46.9186 -46.9186 -18.9657 -18.9657 -18.9650 -18.9650 -18.7905 -18.7905 -18.7882 -18.7882 -18.7858 -18.7858 -18.7833 -18.7833 -3.5141 -3.5141 -3.3574 -3.3574 -1.7943 -1.7943 -1.7602 -1.7602 -1.6045 -1.6045 -1.5770 -1.5770 -1.4244 -1.4244 -1.4150 -1.4150 -1.2915 -1.2915 -1.2891 -1.2891 -1.2087 -1.2087 -1.0974 -1.0974 0.9773 0.9773 1.1371 1.1371 2.7536 2.7536 3.3338 3.3338 3.3991 3.3991 3.9139 3.9139 6.5333 6.5333 6.7907 6.7907 7.5371 7.5371 7.9057 7.9057 11.6179 11.6180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.1976 ( 9256 PWs) bands (ev): -46.9187 -46.9187 -46.9186 -46.9186 -18.9657 -18.9657 -18.9651 -18.9651 -18.7906 -18.7906 -18.7882 -18.7882 -18.7859 -18.7859 -18.7833 -18.7833 -3.5003 -3.5003 -3.3660 -3.3660 -1.7941 -1.7941 -1.7600 -1.7600 -1.5987 -1.5987 -1.5766 -1.5766 -1.4243 -1.4243 -1.4144 -1.4144 -1.2902 -1.2902 -1.2870 -1.2870 -1.2023 -1.2023 -1.0948 -1.0948 1.0145 1.0145 1.1186 1.1186 2.4490 2.4490 3.1490 3.1490 3.5012 3.5012 3.9267 3.9267 7.0028 7.0028 7.7192 7.7192 8.0644 8.0644 8.6890 8.6890 9.3062 9.3062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.9130 ev ! total energy = -531.25635602 Ry Harris-Foulkes estimate = -531.25635603 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -377.37566133 Ry hartree contribution = 226.31863172 Ry xc contribution = -148.55051163 Ry ewald contribution = -231.64870887 Ry smearing contrib. (-TS) = -0.00010592 Ry convergence has been achieved in 9 iterations Writing output data file NaZnSb.save init_run : 1.20s CPU 1.29s WALL ( 1 calls) electrons : 28.40s CPU 28.70s WALL ( 1 calls) Called by init_run: wfcinit : 0.80s CPU 0.82s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 22.99s CPU 23.21s WALL ( 10 calls) sum_band : 4.40s CPU 4.42s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.05s WALL ( 10 calls) newd : 0.96s CPU 1.03s WALL ( 10 calls) mix_rho : 0.05s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.11s WALL ( 252 calls) cegterg : 21.68s CPU 21.86s WALL ( 120 calls) Called by sum_band: sum_band:bec : 0.53s CPU 0.55s WALL ( 120 calls) addusdens : 0.81s CPU 0.83s WALL ( 10 calls) Called by *egterg: h_psi : 15.30s CPU 15.45s WALL ( 526 calls) s_psi : 0.89s CPU 0.84s WALL ( 526 calls) g_psi : 0.04s CPU 0.04s WALL ( 394 calls) cdiaghg : 3.49s CPU 3.57s WALL ( 502 calls) cegterg:over : 0.86s CPU 0.83s WALL ( 394 calls) cegterg:upda : 0.80s CPU 0.79s WALL ( 394 calls) cegterg:last : 0.34s CPU 0.34s WALL ( 120 calls) cdiaghg:chol : 0.22s CPU 0.22s WALL ( 502 calls) cdiaghg:inve : 0.10s CPU 0.13s WALL ( 502 calls) cdiaghg:para : 0.22s CPU 0.22s WALL ( 1004 calls) Called by h_psi: h_psi:vloc : 13.41s CPU 13.50s WALL ( 526 calls) h_psi:vnl : 1.80s CPU 1.86s WALL ( 526 calls) add_vuspsi : 0.89s CPU 0.94s WALL ( 526 calls) General routines calbec : 1.22s CPU 1.24s WALL ( 646 calls) fft : 0.11s CPU 0.12s WALL ( 304 calls) ffts : 0.04s CPU 0.03s WALL ( 80 calls) fftw : 14.92s CPU 15.11s WALL ( 96124 calls) interpolate : 0.06s CPU 0.06s WALL ( 80 calls) Parallel routines fft_scatter : 5.05s CPU 5.17s WALL ( 96508 calls) PWSCF : 32.75s CPU 33.89s WALL This run was terminated on: 20:55: 2 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=