Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:14:16 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized 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 70 43 12 4552 2165 313 Max 71 44 14 4561 2190 320 Sum 2545 1565 437 164057 78503 11419 bravais-lattice index = 14 lattice parameter (alat) = 9.0934 a.u. unit-cell volume = 1281.6443 (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 = 59.0000 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)= 9.093361 celldm(2)= 1.000000 celldm(3)= 1.704489 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 1.704489 ) 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 0.586686 ) PseudoPot. # 1 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 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 1165 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 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 K 9.00 39.09830 K( 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 0.1955621), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1955621), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1955621), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1955621), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1955621), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1955621), 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: 164057 G-vectors FFT dimensions: ( 60, 60, 100) Smooth grid: 78503 G-vectors FFT dimensions: ( 45, 45, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.50 Mb ( 562, 58) NL pseudopotentials 0.70 Mb ( 281, 164) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 4561) G-vector shells 0.02 Mb ( 2166) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.99 Mb ( 562, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.29 Mb ( 164, 2, 58) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 47.95932, renormalised to 48.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 42.6 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.32E-04, avg # of iterations = 2.9 total cpu time spent up to now is 9.4 secs total energy = -411.01758546 Ry Harris-Foulkes estimate = -411.10753337 Ry estimated scf accuracy < 0.16309353 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-04, avg # of iterations = 3.8 total cpu time spent up to now is 12.4 secs total energy = -411.05647706 Ry Harris-Foulkes estimate = -411.07543975 Ry estimated scf accuracy < 0.03396619 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.08E-05, avg # of iterations = 3.6 total cpu time spent up to now is 15.3 secs total energy = -411.06404451 Ry Harris-Foulkes estimate = -411.06406698 Ry estimated scf accuracy < 0.00109546 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-06, avg # of iterations = 6.6 total cpu time spent up to now is 19.1 secs total energy = -411.06413499 Ry Harris-Foulkes estimate = -411.06446963 Ry estimated scf accuracy < 0.00086583 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-06, avg # of iterations = 2.7 total cpu time spent up to now is 21.8 secs total energy = -411.06428153 Ry Harris-Foulkes estimate = -411.06428488 Ry estimated scf accuracy < 0.00001410 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-08, avg # of iterations = 3.6 total cpu time spent up to now is 25.0 secs total energy = -411.06428841 Ry Harris-Foulkes estimate = -411.06428809 Ry estimated scf accuracy < 0.00000130 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-09, avg # of iterations = 2.4 total cpu time spent up to now is 27.8 secs total energy = -411.06428888 Ry Harris-Foulkes estimate = -411.06428876 Ry estimated scf accuracy < 0.00000008 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-10, avg # of iterations = 3.1 total cpu time spent up to now is 30.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9805 PWs) bands (ev): -71.1710 -71.1710 -71.1703 -71.1703 -38.1134 -38.1134 -38.1093 -38.1093 -37.8273 -37.8273 -37.8257 -37.8257 -37.8235 -37.8235 -37.8161 -37.8161 -26.1175 -26.1175 -26.1035 -26.1035 -9.8323 -9.8323 -9.7736 -9.7736 -9.5790 -9.5790 -9.5578 -9.5578 -9.5193 -9.5193 -9.4922 -9.4922 -4.4240 -4.4240 -3.5160 -3.5160 1.6316 1.6316 3.0714 3.0714 3.3296 3.3296 3.8609 3.8609 4.4364 4.4364 4.6744 4.6744 5.7896 5.7896 5.8891 5.8891 6.1599 6.1599 7.5825 7.5825 8.7277 8.7277 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 0.1956 ( 9774 PWs) bands (ev): -71.1710 -71.1710 -71.1703 -71.1703 -38.1134 -38.1134 -38.1092 -38.1092 -37.8273 -37.8273 -37.8257 -37.8257 -37.8235 -37.8235 -37.8161 -37.8161 -26.1174 -26.1174 -26.1036 -26.1036 -9.8312 -9.8312 -9.7754 -9.7754 -9.5770 -9.5770 -9.5576 -9.5576 -9.5222 -9.5222 -9.4924 -9.4924 -4.3693 -4.3693 -3.5780 -3.5780 1.7728 1.7728 3.0591 3.0591 3.3150 3.3150 3.3354 3.3354 4.3262 4.3262 4.6871 4.6871 5.9114 5.9114 6.3743 6.3743 6.9721 6.9721 7.0610 7.0610 8.5709 8.5709 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 ( 9802 PWs) bands (ev): -71.1710 -71.1710 -71.1704 -71.1704 -38.1130 -38.1130 -38.1096 -38.1096 -37.8272 -37.8272 -37.8259 -37.8259 -37.8229 -37.8229 -37.8168 -37.8168 -26.1158 -26.1158 -26.1045 -26.1045 -9.8319 -9.8319 -9.7852 -9.7852 -9.5766 -9.5766 -9.5639 -9.5639 -9.5182 -9.5182 -9.5010 -9.5010 -4.2667 -4.2667 -3.4939 -3.4939 1.7316 1.7316 2.1988 2.1988 3.3330 3.3330 3.3979 3.3979 4.1210 4.1210 4.4997 4.4997 6.1789 6.1789 6.7072 6.7072 7.2060 7.2060 7.7091 7.7091 8.1747 8.1747 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 0.1956 ( 9811 PWs) bands (ev): -71.1710 -71.1710 -71.1704 -71.1704 -38.1130 -38.1130 -38.1096 -38.1096 -37.8272 -37.8272 -37.8259 -37.8259 -37.8229 -37.8229 -37.8169 -37.8169 -26.1158 -26.1158 -26.1045 -26.1045 -9.8313 -9.8313 -9.7867 -9.7867 -9.5754 -9.5754 -9.5645 -9.5645 -9.5194 -9.5194 -9.5008 -9.5008 -4.2197 -4.2197 -3.5393 -3.5393 1.7492 1.7492 2.0889 2.0889 3.3161 3.3161 3.5131 3.5131 3.9679 3.9679 4.4714 4.4714 6.3710 6.3710 6.8853 6.8853 7.3414 7.3414 7.6992 7.6992 8.2923 8.2923 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 ( 9796 PWs) bands (ev): -71.1708 -71.1708 -71.1706 -71.1706 -38.1120 -38.1120 -38.1107 -38.1107 -37.8268 -37.8268 -37.8263 -37.8263 -37.8210 -37.8210 -37.8188 -37.8188 -26.1117 -26.1117 -26.1074 -26.1074 -9.8273 -9.8273 -9.8098 -9.8098 -9.5763 -9.5763 -9.5687 -9.5687 -9.5199 -9.5199 -9.5110 -9.5110 -3.8890 -3.8890 -3.5646 -3.5646 1.3976 1.3976 1.5430 1.5430 3.0806 3.0806 3.6583 3.6583 3.7936 3.7936 4.1882 4.1882 6.5683 6.5683 7.2346 7.2346 7.5122 7.5122 7.8757 7.8757 8.1136 8.1136 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 0.1956 ( 9812 PWs) bands (ev): -71.1708 -71.1708 -71.1706 -71.1706 -38.1120 -38.1120 -38.1107 -38.1107 -37.8268 -37.8268 -37.8263 -37.8263 -37.8210 -37.8210 -37.8188 -37.8188 -26.1117 -26.1117 -26.1074 -26.1074 -9.8276 -9.8276 -9.8107 -9.8107 -9.5766 -9.5766 -9.5696 -9.5696 -9.5189 -9.5189 -9.5104 -9.5104 -3.8626 -3.8626 -3.5718 -3.5718 1.2610 1.2610 1.4135 1.4135 3.3919 3.3919 3.6891 3.6891 3.9027 3.9027 4.2165 4.2165 6.3909 6.3909 6.9514 6.9514 6.9913 6.9913 7.7035 7.7035 8.3234 8.3234 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 ( 9796 PWs) bands (ev): -71.1709 -71.1709 -71.1704 -71.1704 -38.1127 -38.1127 -38.1100 -38.1100 -37.8272 -37.8272 -37.8261 -37.8261 -37.8221 -37.8221 -37.8173 -37.8173 -26.1143 -26.1143 -26.1052 -26.1052 -9.8308 -9.8308 -9.7937 -9.7937 -9.5808 -9.5808 -9.5625 -9.5625 -9.5245 -9.5245 -9.5039 -9.5039 -4.1244 -4.1244 -3.4685 -3.4685 1.7669 1.7669 2.1956 2.1956 2.5517 2.5517 3.2622 3.2622 3.7713 3.7713 4.2543 4.2543 6.9805 6.9805 7.3306 7.3306 7.3782 7.3782 7.8116 7.8116 7.9361 7.9361 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 0.1956 ( 9806 PWs) bands (ev): -71.1709 -71.1709 -71.1704 -71.1704 -38.1127 -38.1127 -38.1100 -38.1100 -37.8273 -37.8273 -37.8261 -37.8261 -37.8221 -37.8221 -37.8173 -37.8173 -26.1143 -26.1143 -26.1052 -26.1052 -9.8305 -9.8305 -9.7949 -9.7949 -9.5808 -9.5808 -9.5626 -9.5626 -9.5246 -9.5246 -9.5039 -9.5039 -4.0833 -4.0833 -3.5024 -3.5024 1.7304 1.7304 2.1696 2.1696 2.3560 2.3560 3.5120 3.5120 3.7966 3.7966 4.1950 4.1950 6.9065 6.9065 7.6281 7.6281 7.6968 7.6968 7.9092 7.9092 8.1470 8.1470 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 ( 9799 PWs) bands (ev): -71.1708 -71.1708 -71.1706 -71.1706 -38.1119 -38.1119 -38.1108 -38.1108 -37.8271 -37.8271 -37.8266 -37.8266 -37.8205 -37.8205 -37.8187 -37.8187 -26.1109 -26.1109 -26.1074 -26.1074 -9.8264 -9.8264 -9.8124 -9.8124 -9.5874 -9.5874 -9.5558 -9.5558 -9.5373 -9.5373 -9.5077 -9.5077 -3.7884 -3.7884 -3.5143 -3.5143 1.4583 1.4583 1.5412 1.5412 2.8840 2.8840 3.1963 3.1963 3.4553 3.4553 3.8004 3.8004 6.7025 6.7025 7.0122 7.0122 7.5338 7.5338 7.8359 7.8359 8.2303 8.2303 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 0.1956 ( 9823 PWs) bands (ev): -71.1708 -71.1708 -71.1706 -71.1706 -38.1119 -38.1119 -38.1108 -38.1108 -37.8271 -37.8271 -37.8266 -37.8266 -37.8205 -37.8205 -37.8187 -37.8187 -26.1109 -26.1109 -26.1074 -26.1074 -9.8266 -9.8266 -9.8130 -9.8130 -9.5879 -9.5879 -9.5565 -9.5565 -9.5365 -9.5365 -9.5073 -9.5073 -3.7643 -3.7643 -3.5192 -3.5192 1.3666 1.3666 1.4400 1.4400 2.7930 2.7930 3.3648 3.3648 3.5097 3.5097 3.9094 3.9094 6.7092 6.7092 7.1471 7.1471 7.6821 7.6821 7.9667 7.9667 8.2648 8.2648 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 ( 9838 PWs) bands (ev): -71.1707 -71.1707 -71.1706 -71.1706 -38.1116 -38.1116 -38.1112 -38.1112 -37.8275 -37.8275 -37.8273 -37.8273 -37.8195 -37.8195 -37.8188 -37.8188 -26.1092 -26.1092 -26.1079 -26.1079 -9.8250 -9.8250 -9.8195 -9.8195 -9.5887 -9.5887 -9.5631 -9.5631 -9.5384 -9.5384 -9.5148 -9.5148 -3.5742 -3.5742 -3.4607 -3.4607 1.3123 1.3123 1.3574 1.3574 2.6523 2.6523 3.0813 3.0813 3.1554 3.1554 3.5005 3.5005 6.2058 6.2058 6.7611 6.7611 6.8601 6.8601 7.2757 7.2757 9.7449 9.7449 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 0.1956 ( 9820 PWs) bands (ev): -71.1707 -71.1707 -71.1706 -71.1706 -38.1116 -38.1116 -38.1112 -38.1112 -37.8275 -37.8275 -37.8272 -37.8272 -37.8195 -37.8195 -37.8188 -37.8188 -26.1092 -26.1092 -26.1079 -26.1079 -9.8250 -9.8250 -9.8197 -9.8197 -9.5891 -9.5891 -9.5626 -9.5626 -9.5392 -9.5392 -9.5149 -9.5149 -3.5583 -3.5583 -3.4572 -3.4572 1.2821 1.2821 1.3441 1.3441 2.5018 2.5018 3.0572 3.0572 3.1174 3.1174 3.4970 3.4970 6.7015 6.7015 7.2123 7.2123 7.3553 7.3553 7.7257 7.7257 8.2732 8.2732 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 5.3441 ev ! total energy = -411.06428891 Ry Harris-Foulkes estimate = -411.06428891 Ry estimated scf accuracy < 8.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -304.43208861 Ry hartree contribution = 156.08628723 Ry xc contribution = -82.29061165 Ry ewald contribution = -180.42787589 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file KMgSb.save init_run : 1.26s CPU 1.40s WALL ( 1 calls) electrons : 25.45s CPU 27.04s WALL ( 1 calls) Called by init_run: wfcinit : 0.78s CPU 0.80s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 20.27s CPU 20.48s WALL ( 9 calls) sum_band : 3.99s CPU 4.69s WALL ( 9 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.06s CPU 0.06s WALL ( 9 calls) newd : 1.13s CPU 1.89s WALL ( 9 calls) mix_rho : 0.04s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.10s WALL ( 228 calls) cegterg : 18.97s CPU 19.13s WALL ( 108 calls) Called by sum_band: sum_band:bec : 0.49s CPU 0.49s WALL ( 108 calls) addusdens : 0.82s CPU 1.48s WALL ( 9 calls) Called by *egterg: h_psi : 13.21s CPU 13.37s WALL ( 527 calls) s_psi : 0.78s CPU 0.77s WALL ( 527 calls) g_psi : 0.05s CPU 0.04s WALL ( 407 calls) cdiaghg : 3.32s CPU 3.38s WALL ( 503 calls) cegterg:over : 0.67s CPU 0.72s WALL ( 407 calls) cegterg:upda : 0.70s CPU 0.67s WALL ( 407 calls) cegterg:last : 0.18s CPU 0.20s WALL ( 108 calls) cdiaghg:chol : 0.25s CPU 0.20s WALL ( 503 calls) cdiaghg:inve : 0.09s CPU 0.13s WALL ( 503 calls) cdiaghg:para : 0.17s CPU 0.21s WALL ( 1006 calls) Called by h_psi: h_psi:vloc : 11.54s CPU 11.66s WALL ( 527 calls) h_psi:vnl : 1.61s CPU 1.65s WALL ( 527 calls) add_vuspsi : 0.86s CPU 0.85s WALL ( 527 calls) General routines calbec : 1.00s CPU 1.08s WALL ( 635 calls) fft : 0.18s CPU 0.18s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 12.88s CPU 12.96s WALL ( 81040 calls) interpolate : 0.06s CPU 0.06s WALL ( 72 calls) Parallel routines fft_scatter : 4.47s CPU 4.55s WALL ( 81385 calls) PWSCF : 29.80s CPU 32.45s WALL This run was terminated on: 20:14:49 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=