Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20: 7:27 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 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 66 45 12 3966 2286 332 Max 67 46 14 3972 2310 339 Sum 2377 1649 457 142891 82707 11991 bravais-lattice index = 14 lattice parameter (alat) = 8.7929 a.u. unit-cell volume = 1116.2359 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 386.0000 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)= 8.792895 celldm(2)= 1.000000 celldm(3)= 1.641951 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 1.641951 ) 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 0.609031 ) 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 Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 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 atomic species valence mass pseudopotential Na 9.00 22.98980 Na( 1.00) Sb 5.00 121.76000 Sb( 1.00) Mg 10.00 24.30500 Mg( 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 0.2030105), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.2030105), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.2030105), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.2030105), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.2030105), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.2030105), 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: 142891 G-vectors FFT dimensions: ( 60, 60, 96) Smooth grid: 82707 G-vectors FFT dimensions: ( 45, 45, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.52 Mb ( 586, 58) NL pseudopotentials 0.55 Mb ( 293, 124) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3972) G-vector shells 0.01 Mb ( 1949) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.07 Mb ( 586, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.22 Mb ( 124, 2, 58) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 47.98440, renormalised to 48.00000 Starting wfc are 56 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 2.9 secs per-process dynamical memory: 39.4 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 2.1 total cpu time spent up to now is 7.7 secs total energy = -488.09828917 Ry Harris-Foulkes estimate = -488.16444418 Ry estimated scf accuracy < 0.12804486 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-04, avg # of iterations = 3.8 total cpu time spent up to now is 10.4 secs total energy = -488.12403640 Ry Harris-Foulkes estimate = -488.13718025 Ry estimated scf accuracy < 0.02349077 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.89E-05, avg # of iterations = 4.1 total cpu time spent up to now is 13.1 secs total energy = -488.12833505 Ry Harris-Foulkes estimate = -488.13101298 Ry estimated scf accuracy < 0.00529315 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-05, avg # of iterations = 4.6 total cpu time spent up to now is 15.9 secs total energy = -488.12969408 Ry Harris-Foulkes estimate = -488.13060609 Ry estimated scf accuracy < 0.00252002 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-06, avg # of iterations = 2.6 total cpu time spent up to now is 18.3 secs total energy = -488.13010490 Ry Harris-Foulkes estimate = -488.13010477 Ry estimated scf accuracy < 0.00000403 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.41E-09, avg # of iterations = 4.8 total cpu time spent up to now is 21.6 secs total energy = -488.13011041 Ry Harris-Foulkes estimate = -488.13011021 Ry estimated scf accuracy < 0.00000046 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.56E-10, avg # of iterations = 2.8 total cpu time spent up to now is 24.2 secs total energy = -488.13011054 Ry Harris-Foulkes estimate = -488.13011056 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.51E-11, avg # of iterations = 2.1 total cpu time spent up to now is 26.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10385 PWs) bands (ev): -71.6566 -71.6566 -71.6554 -71.6554 -48.2315 -48.2315 -48.2308 -48.2308 -38.6058 -38.6058 -38.5993 -38.5993 -38.3199 -38.3199 -38.3158 -38.3158 -38.3138 -38.3138 -38.3086 -38.3086 -20.2756 -20.2756 -20.2697 -20.2697 -20.0993 -20.0993 -20.0950 -20.0950 -20.0938 -20.0938 -20.0882 -20.0882 -5.1671 -5.1671 -4.1898 -4.1898 0.6089 0.6089 2.5832 2.5832 2.8491 2.8491 3.4674 3.4674 4.0456 4.0456 4.2822 4.2822 5.2818 5.2818 5.3124 5.3124 5.8462 5.8462 7.8869 7.8869 8.2533 8.2533 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 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 0.2030 ( 10370 PWs) bands (ev): -71.6566 -71.6566 -71.6554 -71.6554 -48.2314 -48.2314 -48.2308 -48.2308 -38.6058 -38.6058 -38.5993 -38.5993 -38.3198 -38.3198 -38.3159 -38.3159 -38.3137 -38.3137 -38.3087 -38.3087 -20.2755 -20.2755 -20.2697 -20.2697 -20.0992 -20.0992 -20.0949 -20.0949 -20.0938 -20.0938 -20.0881 -20.0881 -5.0940 -5.0940 -4.3129 -4.3129 1.0467 1.0467 2.5836 2.5836 2.6651 2.6651 2.9147 2.9147 3.7547 3.7547 4.1154 4.1154 5.4132 5.4132 5.9529 5.9529 6.4531 6.4531 7.4645 7.4645 8.2889 8.2889 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 10335 PWs) bands (ev): -71.6565 -71.6565 -71.6555 -71.6555 -48.2314 -48.2314 -48.2309 -48.2309 -38.6051 -38.6051 -38.5999 -38.5999 -38.3187 -38.3187 -38.3156 -38.3156 -38.3139 -38.3139 -38.3096 -38.3096 -20.2751 -20.2751 -20.2704 -20.2704 -20.0989 -20.0989 -20.0959 -20.0959 -20.0929 -20.0929 -20.0888 -20.0888 -4.9955 -4.9955 -4.1542 -4.1542 0.7705 0.7705 1.5677 1.5677 2.7185 2.7185 2.9079 2.9079 3.5912 3.5912 4.1514 4.1514 5.6337 5.6337 6.2874 6.2874 7.3205 7.3205 7.6100 7.6100 8.4172 8.4175 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 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 0.2030 ( 10363 PWs) bands (ev): -71.6565 -71.6565 -71.6555 -71.6555 -48.2314 -48.2314 -48.2309 -48.2309 -38.6052 -38.6052 -38.5999 -38.5999 -38.3187 -38.3187 -38.3157 -38.3157 -38.3139 -38.3139 -38.3096 -38.3096 -20.2751 -20.2751 -20.2704 -20.2704 -20.0990 -20.0990 -20.0959 -20.0959 -20.0930 -20.0930 -20.0888 -20.0888 -4.9291 -4.9291 -4.2535 -4.2535 0.9752 0.9752 1.4863 1.4863 2.6802 2.6802 2.9696 2.9696 3.4369 3.4369 4.0127 4.0127 5.8158 5.8158 6.4473 6.4473 7.3466 7.3466 7.6542 7.6542 8.5573 8.5573 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 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 ( 10353 PWs) bands (ev): -71.6562 -71.6562 -71.6558 -71.6558 -48.2312 -48.2312 -48.2310 -48.2310 -38.6035 -38.6035 -38.6015 -38.6015 -38.3160 -38.3160 -38.3151 -38.3151 -38.3145 -38.3145 -38.3125 -38.3125 -20.2739 -20.2739 -20.2722 -20.2722 -20.0982 -20.0982 -20.0972 -20.0972 -20.0918 -20.0918 -20.0904 -20.0904 -4.5751 -4.5751 -4.2137 -4.2137 0.6525 0.6525 0.7914 0.7914 2.0903 2.0903 2.8452 2.8452 3.3990 3.3990 3.9163 3.9163 6.2715 6.2715 7.0254 7.0254 7.6827 7.6827 7.8693 7.8693 8.2223 8.2223 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 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 0.2030 ( 10329 PWs) bands (ev): -71.6562 -71.6562 -71.6558 -71.6558 -48.2312 -48.2312 -48.2310 -48.2310 -38.6035 -38.6035 -38.6015 -38.6015 -38.3159 -38.3159 -38.3151 -38.3151 -38.3144 -38.3144 -38.3125 -38.3125 -20.2739 -20.2739 -20.2721 -20.2721 -20.0982 -20.0982 -20.0972 -20.0972 -20.0917 -20.0917 -20.0903 -20.0903 -4.5371 -4.5371 -4.2432 -4.2432 0.4258 0.4258 0.5991 0.5991 2.6887 2.6887 3.2177 3.2177 3.4714 3.4714 3.9060 3.9060 5.8788 5.8788 6.4670 6.4670 6.8383 6.8383 7.6917 7.6917 7.9841 7.9841 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 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 ( 10344 PWs) bands (ev): -71.6564 -71.6564 -71.6556 -71.6556 -48.2313 -48.2313 -48.2309 -48.2309 -38.6046 -38.6046 -38.6005 -38.6005 -38.3184 -38.3184 -38.3148 -38.3148 -38.3146 -38.3146 -38.3101 -38.3101 -20.2748 -20.2748 -20.2710 -20.2710 -20.0989 -20.0989 -20.0961 -20.0961 -20.0928 -20.0928 -20.0893 -20.0893 -4.8320 -4.8320 -4.1083 -4.1083 0.9088 0.9088 1.6284 1.6284 1.9090 1.9090 2.5165 2.5165 3.2473 3.2473 3.6601 3.6601 6.6802 6.6802 6.9450 6.9450 7.0331 7.0331 7.8748 7.8748 8.1698 8.1698 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 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 0.2030 ( 10350 PWs) bands (ev): -71.6564 -71.6564 -71.6556 -71.6556 -48.2313 -48.2313 -48.2309 -48.2309 -38.6047 -38.6047 -38.6004 -38.6004 -38.3185 -38.3185 -38.3149 -38.3149 -38.3145 -38.3145 -38.3101 -38.3101 -20.2748 -20.2748 -20.2710 -20.2710 -20.0989 -20.0989 -20.0962 -20.0962 -20.0928 -20.0928 -20.0893 -20.0893 -4.7720 -4.7720 -4.1891 -4.1891 1.0045 1.0045 1.5510 1.5510 1.7582 1.7582 2.8657 2.8657 3.1116 3.1116 3.6502 3.6502 6.6005 6.6005 7.1432 7.1432 7.4253 7.4253 7.7410 7.7410 7.9856 7.9856 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 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 ( 10340 PWs) bands (ev): -71.6561 -71.6561 -71.6558 -71.6558 -48.2312 -48.2312 -48.2310 -48.2310 -38.6033 -38.6033 -38.6018 -38.6018 -38.3175 -38.3175 -38.3161 -38.3161 -38.3132 -38.3132 -38.3113 -38.3113 -20.2739 -20.2739 -20.2724 -20.2724 -20.0987 -20.0987 -20.0967 -20.0967 -20.0925 -20.0925 -20.0902 -20.0902 -4.4405 -4.4405 -4.1295 -4.1295 0.7650 0.7650 0.8647 0.8647 2.1393 2.1393 2.3886 2.3886 2.8900 2.8900 3.1249 3.1249 6.1597 6.1597 6.5540 6.5540 7.1353 7.1353 7.8720 7.8720 8.1753 8.1754 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 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 0.2030 ( 10334 PWs) bands (ev): -71.6561 -71.6561 -71.6558 -71.6558 -48.2312 -48.2312 -48.2310 -48.2310 -38.6034 -38.6034 -38.6017 -38.6017 -38.3175 -38.3175 -38.3160 -38.3160 -38.3132 -38.3132 -38.3113 -38.3113 -20.2739 -20.2739 -20.2724 -20.2724 -20.0987 -20.0987 -20.0967 -20.0967 -20.0925 -20.0925 -20.0903 -20.0903 -4.4069 -4.4069 -4.1544 -4.1544 0.6102 0.6102 0.7157 0.7157 2.1476 2.1476 2.7629 2.7629 2.9274 2.9274 3.3266 3.3266 6.0740 6.0740 6.5741 6.5741 6.9816 6.9816 7.6483 7.6483 8.3058 8.3058 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 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 ( 10316 PWs) bands (ev): -71.6561 -71.6561 -71.6559 -71.6559 -48.2311 -48.2311 -48.2311 -48.2311 -38.6029 -38.6029 -38.6023 -38.6023 -38.3183 -38.3183 -38.3178 -38.3178 -38.3112 -38.3112 -38.3106 -38.3106 -20.2736 -20.2736 -20.2731 -20.2731 -20.0987 -20.0987 -20.0971 -20.0971 -20.0923 -20.0923 -20.0908 -20.0908 -4.1519 -4.1519 -4.0178 -4.0178 0.6736 0.6736 0.7235 0.7235 1.9422 1.9422 2.3541 2.3541 2.4579 2.4579 2.8783 2.8783 5.1857 5.1857 5.6504 5.6504 6.0446 6.0446 6.6097 6.6097 10.2226 10.2226 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 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 0.2030 ( 10311 PWs) bands (ev): -71.6561 -71.6561 -71.6559 -71.6559 -48.2311 -48.2311 -48.2311 -48.2311 -38.6029 -38.6029 -38.6023 -38.6023 -38.3183 -38.3183 -38.3177 -38.3177 -38.3113 -38.3113 -38.3106 -38.3106 -20.2736 -20.2736 -20.2731 -20.2731 -20.0987 -20.0987 -20.0971 -20.0971 -20.0924 -20.0924 -20.0908 -20.0908 -4.1343 -4.1343 -4.0257 -4.0257 0.6935 0.6935 0.7716 0.7716 1.6188 1.6188 2.2220 2.2220 2.4865 2.4865 2.8854 2.8854 5.6441 5.6441 6.0907 6.0907 6.9387 6.9387 7.3849 7.3849 7.9951 7.9951 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.8089 ev ! total energy = -488.13011055 Ry Harris-Foulkes estimate = -488.13011055 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -415.41952305 Ry hartree contribution = 210.50495468 Ry xc contribution = -89.34803049 Ry ewald contribution = -193.86751169 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file NaMgSb.save init_run : 1.06s CPU 1.18s WALL ( 1 calls) electrons : 22.90s CPU 23.82s WALL ( 1 calls) Called by init_run: wfcinit : 0.63s CPU 0.69s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 18.70s CPU 18.95s WALL ( 9 calls) sum_band : 3.46s CPU 3.79s WALL ( 9 calls) v_of_rho : 0.07s CPU 0.06s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.06s CPU 0.06s WALL ( 9 calls) newd : 0.65s CPU 0.99s WALL ( 9 calls) mix_rho : 0.04s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.09s WALL ( 228 calls) cegterg : 17.83s CPU 18.03s WALL ( 108 calls) Called by sum_band: sum_band:bec : 0.27s CPU 0.28s WALL ( 108 calls) addusdens : 0.50s CPU 0.78s WALL ( 9 calls) Called by *egterg: h_psi : 12.63s CPU 12.76s WALL ( 492 calls) s_psi : 0.49s CPU 0.52s WALL ( 492 calls) g_psi : 0.04s CPU 0.04s WALL ( 372 calls) cdiaghg : 2.90s CPU 2.94s WALL ( 468 calls) cegterg:over : 0.68s CPU 0.68s WALL ( 372 calls) cegterg:upda : 0.64s CPU 0.67s WALL ( 372 calls) cegterg:last : 0.20s CPU 0.21s WALL ( 108 calls) cdiaghg:chol : 0.19s CPU 0.18s WALL ( 468 calls) cdiaghg:inve : 0.13s CPU 0.11s WALL ( 468 calls) cdiaghg:para : 0.18s CPU 0.18s WALL ( 936 calls) Called by h_psi: h_psi:vloc : 11.33s CPU 11.49s WALL ( 492 calls) h_psi:vnl : 1.22s CPU 1.21s WALL ( 492 calls) add_vuspsi : 0.58s CPU 0.57s WALL ( 492 calls) General routines calbec : 0.87s CPU 0.87s WALL ( 600 calls) fft : 0.13s CPU 0.15s WALL ( 273 calls) ffts : 0.03s CPU 0.02s WALL ( 72 calls) fftw : 12.76s CPU 12.89s WALL ( 78100 calls) interpolate : 0.06s CPU 0.06s WALL ( 72 calls) Parallel routines fft_scatter : 4.30s CPU 4.46s WALL ( 78445 calls) PWSCF : 26.63s CPU 28.31s WALL This run was terminated on: 20: 7:55 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=