Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13: 7:52 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 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 62 38 10 3822 1806 266 Max 63 39 11 3833 1840 275 Sum 2249 1373 385 137715 65795 9725 bravais-lattice index = 14 lattice parameter (alat) = 8.5907 a.u. unit-cell volume = 1076.0875 (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)= 8.590694 celldm(2)= 1.000000 celldm(3)= 1.697316 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 1.697316 ) 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 0.589165 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 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. # 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 As 5.00 74.92160 As( 1.00) K 9.00 39.09830 K( 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 0.1963885), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1963885), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1963885), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1963885), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1963885), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1963885), 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: 137715 G-vectors FFT dimensions: ( 54, 54, 96) Smooth grid: 65795 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 472, 58) NL pseudopotentials 0.45 Mb ( 236, 124) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.03 Mb ( 3824) G-vector shells 0.01 Mb ( 1943) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.67 Mb ( 472, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.22 Mb ( 124, 2, 58) Arrays for rho mixing 1.07 Mb ( 8748, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 47.96003, renormalised to 48.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 37.8 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.84E-04, avg # of iterations = 2.8 total cpu time spent up to now is 6.6 secs total energy = -412.08027984 Ry Harris-Foulkes estimate = -412.26111650 Ry estimated scf accuracy < 0.28600857 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.96E-04, avg # of iterations = 3.7 total cpu time spent up to now is 8.7 secs total energy = -412.13520762 Ry Harris-Foulkes estimate = -412.22679789 Ry estimated scf accuracy < 0.17430827 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-04, avg # of iterations = 2.9 total cpu time spent up to now is 10.6 secs total energy = -412.17195084 Ry Harris-Foulkes estimate = -412.18782881 Ry estimated scf accuracy < 0.03716993 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.74E-05, avg # of iterations = 3.2 total cpu time spent up to now is 12.6 secs total energy = -412.18002004 Ry Harris-Foulkes estimate = -412.18035683 Ry estimated scf accuracy < 0.00164372 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-06, avg # of iterations = 7.2 total cpu time spent up to now is 15.1 secs total energy = -412.18026148 Ry Harris-Foulkes estimate = -412.18027311 Ry estimated scf accuracy < 0.00003701 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-08, avg # of iterations = 3.2 total cpu time spent up to now is 17.2 secs total energy = -412.18026866 Ry Harris-Foulkes estimate = -412.18027002 Ry estimated scf accuracy < 0.00000548 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-08, avg # of iterations = 2.8 total cpu time spent up to now is 19.2 secs total energy = -412.18027060 Ry Harris-Foulkes estimate = -412.18027108 Ry estimated scf accuracy < 0.00000134 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-09, avg # of iterations = 2.0 total cpu time spent up to now is 21.0 secs total energy = -412.18027061 Ry Harris-Foulkes estimate = -412.18027071 Ry estimated scf accuracy < 0.00000022 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-10, avg # of iterations = 2.5 total cpu time spent up to now is 22.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8279 PWs) bands (ev): -70.5241 -70.5241 -70.5224 -70.5224 -37.4677 -37.4677 -37.4598 -37.4598 -37.1820 -37.1820 -37.1775 -37.1775 -37.1749 -37.1749 -37.1682 -37.1682 -25.2630 -25.2630 -25.2370 -25.2370 -9.0168 -9.0168 -8.9294 -8.9294 -8.7719 -8.7719 -8.7187 -8.7187 -8.6805 -8.6805 -8.6182 -8.6182 -4.8503 -4.8503 -4.2065 -4.2065 1.8344 1.8344 3.8581 3.8581 3.9776 3.9776 4.4065 4.4065 4.8284 4.8284 4.9649 4.9649 6.1301 6.1301 6.8490 6.8490 6.8660 6.8660 8.5115 8.5115 9.3232 9.3232 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 0.1964 ( 8248 PWs) bands (ev): -70.5241 -70.5241 -70.5224 -70.5224 -37.4678 -37.4678 -37.4598 -37.4598 -37.1820 -37.1820 -37.1776 -37.1776 -37.1748 -37.1748 -37.1682 -37.1682 -25.2630 -25.2630 -25.2370 -25.2370 -9.0135 -9.0135 -8.9362 -8.9362 -8.7681 -8.7681 -8.7182 -8.7182 -8.6870 -8.6870 -8.6186 -8.6186 -4.7555 -4.7555 -4.2875 -4.2875 1.8491 1.8491 3.8272 3.8272 3.8341 3.8341 3.9486 3.9486 4.8263 4.8263 4.9913 4.9913 7.0612 7.0612 7.1115 7.1115 7.3059 7.3059 7.9065 7.9065 9.4681 9.4681 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 ( 8239 PWs) bands (ev): -70.5239 -70.5239 -70.5225 -70.5225 -37.4670 -37.4670 -37.4606 -37.4606 -37.1807 -37.1807 -37.1773 -37.1773 -37.1752 -37.1752 -37.1695 -37.1695 -25.2597 -25.2597 -25.2386 -25.2386 -9.0196 -9.0196 -8.9530 -8.9530 -8.7656 -8.7656 -8.7356 -8.7356 -8.6752 -8.6752 -8.6361 -8.6361 -4.7027 -4.7027 -4.1667 -4.1667 1.9585 1.9585 2.9196 2.9196 3.8401 3.8401 4.0238 4.0238 4.4788 4.4788 4.8165 4.8165 7.0584 7.0584 7.1089 7.1089 8.1622 8.1622 8.3352 8.3352 9.0575 9.0575 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 0.1964 ( 8245 PWs) bands (ev): -70.5239 -70.5239 -70.5225 -70.5225 -37.4670 -37.4670 -37.4605 -37.4605 -37.1807 -37.1807 -37.1774 -37.1774 -37.1751 -37.1751 -37.1695 -37.1695 -25.2596 -25.2596 -25.2386 -25.2386 -9.0187 -9.0187 -8.9586 -8.9586 -8.7625 -8.7625 -8.7377 -8.7377 -8.6768 -8.6768 -8.6356 -8.6356 -4.6248 -4.6248 -4.2256 -4.2256 1.8904 1.8904 2.7301 2.7301 3.9746 3.9746 4.0287 4.0287 4.3908 4.3908 4.8332 4.8332 7.2808 7.2808 7.5024 7.5024 8.1863 8.1863 8.6455 8.6455 8.9132 8.9132 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 ( 8247 PWs) bands (ev): -70.5235 -70.5235 -70.5229 -70.5229 -37.4650 -37.4650 -37.4625 -37.4625 -37.1774 -37.1774 -37.1767 -37.1767 -37.1759 -37.1759 -37.1730 -37.1730 -25.2517 -25.2517 -25.2437 -25.2437 -9.0233 -9.0233 -8.9987 -8.9987 -8.7624 -8.7624 -8.7489 -8.7489 -8.6740 -8.6740 -8.6554 -8.6554 -4.3834 -4.3834 -4.1670 -4.1670 1.9393 1.9393 2.0164 2.0164 3.4495 3.4495 4.0527 4.0527 4.2864 4.2864 4.5825 4.5825 7.6178 7.6178 7.8558 7.8558 8.0169 8.0169 8.8414 8.8414 8.8757 8.8757 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 0.1964 ( 8237 PWs) bands (ev): -70.5235 -70.5235 -70.5229 -70.5229 -37.4650 -37.4650 -37.4625 -37.4625 -37.1773 -37.1773 -37.1767 -37.1767 -37.1759 -37.1759 -37.1731 -37.1731 -25.2517 -25.2517 -25.2437 -25.2437 -9.0259 -9.0259 -9.0025 -9.0025 -8.7616 -8.7616 -8.7505 -8.7505 -8.6713 -8.6713 -8.6541 -8.6541 -4.3443 -4.3443 -4.1766 -4.1766 1.7501 1.7501 1.8414 1.8414 3.7879 3.7879 4.2113 4.2113 4.2898 4.2898 4.5893 4.5893 7.1524 7.1524 7.6451 7.6451 7.9710 7.9710 8.6614 8.6614 9.1537 9.1538 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 ( 8245 PWs) bands (ev): -70.5238 -70.5238 -70.5226 -70.5226 -37.4664 -37.4664 -37.4612 -37.4612 -37.1805 -37.1805 -37.1763 -37.1763 -37.1759 -37.1759 -37.1701 -37.1701 -25.2568 -25.2568 -25.2397 -25.2397 -9.0179 -9.0179 -8.9664 -8.9664 -8.7716 -8.7716 -8.7431 -8.7431 -8.6801 -8.6801 -8.6442 -8.6442 -4.5836 -4.5836 -4.1380 -4.1380 2.0209 2.0209 2.9639 2.9639 3.2228 3.2228 3.7358 3.7358 4.2284 4.2284 4.4514 4.4514 7.5301 7.5301 8.0110 8.0110 8.1361 8.1361 8.7651 8.7651 8.7822 8.7822 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 0.1964 ( 8246 PWs) bands (ev): -70.5238 -70.5238 -70.5227 -70.5227 -37.4664 -37.4664 -37.4612 -37.4612 -37.1805 -37.1805 -37.1763 -37.1763 -37.1759 -37.1759 -37.1701 -37.1701 -25.2567 -25.2567 -25.2398 -25.2398 -9.0177 -9.0177 -8.9710 -8.9710 -8.7719 -8.7719 -8.7431 -8.7431 -8.6796 -8.6796 -8.6441 -8.6441 -4.5173 -4.5173 -4.1820 -4.1820 1.9061 1.9061 2.9035 2.9035 2.9801 2.9801 4.0402 4.0402 4.2345 4.2345 4.4769 4.4769 7.7045 7.7045 8.1868 8.1868 8.5977 8.5977 8.7942 8.7942 8.9139 8.9139 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 ( 8250 PWs) bands (ev): -70.5234 -70.5234 -70.5230 -70.5230 -37.4648 -37.4648 -37.4628 -37.4628 -37.1795 -37.1795 -37.1777 -37.1777 -37.1741 -37.1741 -37.1717 -37.1717 -25.2501 -25.2501 -25.2436 -25.2436 -9.0167 -9.0167 -8.9971 -8.9971 -8.7839 -8.7839 -8.7359 -8.7359 -8.6961 -8.6961 -8.6531 -8.6531 -4.3246 -4.3246 -4.1456 -4.1456 1.9751 1.9751 2.1394 2.1394 3.5315 3.5315 3.6196 3.6196 3.9635 3.9635 4.0697 4.0697 7.6130 7.6130 7.7737 7.7737 7.9257 7.9257 8.0989 8.0989 9.2963 9.2963 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 0.1964 ( 8232 PWs) bands (ev): -70.5234 -70.5234 -70.5230 -70.5230 -37.4648 -37.4648 -37.4628 -37.4628 -37.1795 -37.1795 -37.1777 -37.1777 -37.1741 -37.1741 -37.1717 -37.1717 -25.2501 -25.2501 -25.2436 -25.2436 -9.0182 -9.0182 -8.9997 -8.9997 -8.7850 -8.7850 -8.7364 -8.7364 -8.6945 -8.6945 -8.6521 -8.6521 -4.2891 -4.2891 -4.1521 -4.1521 1.8159 1.8159 2.0116 2.0116 3.4555 3.4555 3.8240 3.8240 3.9962 3.9962 4.1669 4.1669 7.4965 7.4965 7.8055 7.8055 8.4966 8.4966 8.5529 8.5529 9.1967 9.1969 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 ( 8191 PWs) bands (ev): -70.5233 -70.5233 -70.5231 -70.5231 -37.4643 -37.4643 -37.4635 -37.4635 -37.1805 -37.1805 -37.1798 -37.1798 -37.1717 -37.1717 -37.1708 -37.1708 -25.2467 -25.2467 -25.2442 -25.2442 -9.0104 -9.0104 -9.0014 -9.0014 -8.7885 -8.7885 -8.7487 -8.7487 -8.6993 -8.6993 -8.6655 -8.6655 -4.2023 -4.2023 -4.1313 -4.1313 1.9832 1.9832 2.1141 2.1141 3.2575 3.2575 3.5876 3.5876 3.6117 3.6117 3.8107 3.8107 6.9647 6.9647 7.3130 7.3130 7.5606 7.5606 7.7508 7.7508 10.7721 10.7722 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 0.1964 ( 8221 PWs) bands (ev): -70.5233 -70.5233 -70.5231 -70.5231 -37.4643 -37.4643 -37.4635 -37.4635 -37.1805 -37.1805 -37.1798 -37.1798 -37.1717 -37.1717 -37.1708 -37.1708 -25.2467 -25.2467 -25.2442 -25.2442 -9.0107 -9.0107 -9.0020 -9.0020 -8.7899 -8.7899 -8.7480 -8.7480 -8.7008 -8.7008 -8.6657 -8.6657 -4.1794 -4.1794 -4.1262 -4.1262 1.9055 1.9055 2.1008 2.1008 3.0599 3.0599 3.5450 3.5450 3.6023 3.6023 3.8221 3.8221 7.4901 7.4901 7.8028 7.8028 8.1089 8.1089 8.2662 8.2662 9.2331 9.2332 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 5.7149 ev ! total energy = -412.18027066 Ry Harris-Foulkes estimate = -412.18027066 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -286.09582721 Ry hartree contribution = 148.26017530 Ry xc contribution = -80.79864080 Ry ewald contribution = -193.54597795 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file KMgAs.save init_run : 0.90s CPU 1.02s WALL ( 1 calls) electrons : 19.18s CPU 20.17s WALL ( 1 calls) Called by init_run: wfcinit : 0.54s CPU 0.57s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 15.49s CPU 15.77s WALL ( 10 calls) sum_band : 2.91s CPU 3.25s WALL ( 10 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.05s CPU 0.06s WALL ( 10 calls) newd : 0.71s CPU 1.07s WALL ( 10 calls) mix_rho : 0.05s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.07s WALL ( 252 calls) cegterg : 14.73s CPU 14.94s WALL ( 120 calls) Called by sum_band: sum_band:bec : 0.31s CPU 0.31s WALL ( 120 calls) addusdens : 0.51s CPU 0.83s WALL ( 10 calls) Called by *egterg: h_psi : 9.30s CPU 9.53s WALL ( 551 calls) s_psi : 0.44s CPU 0.48s WALL ( 551 calls) g_psi : 0.02s CPU 0.03s WALL ( 419 calls) cdiaghg : 3.22s CPU 3.30s WALL ( 527 calls) cegterg:over : 0.62s CPU 0.60s WALL ( 419 calls) cegterg:upda : 0.59s CPU 0.56s WALL ( 419 calls) cegterg:last : 0.20s CPU 0.19s WALL ( 120 calls) cdiaghg:chol : 0.19s CPU 0.20s WALL ( 527 calls) cdiaghg:inve : 0.14s CPU 0.12s WALL ( 527 calls) cdiaghg:para : 0.20s CPU 0.19s WALL ( 1054 calls) Called by h_psi: h_psi:vloc : 8.16s CPU 8.32s WALL ( 551 calls) h_psi:vnl : 1.11s CPU 1.16s WALL ( 551 calls) add_vuspsi : 0.51s CPU 0.54s WALL ( 551 calls) General routines calbec : 0.82s CPU 0.84s WALL ( 671 calls) fft : 0.17s CPU 0.14s WALL ( 304 calls) ffts : 0.01s CPU 0.02s WALL ( 80 calls) fftw : 9.14s CPU 9.29s WALL ( 85160 calls) interpolate : 0.06s CPU 0.06s WALL ( 80 calls) Parallel routines fft_scatter : 3.13s CPU 3.32s WALL ( 85544 calls) PWSCF : 22.56s CPU 24.37s WALL This run was terminated on: 13: 8:16 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=