Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:13:33 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 60 36 10 3577 1690 254 Max 62 37 11 3581 1727 258 Sum 2177 1321 373 128833 61597 9193 bravais-lattice index = 14 lattice parameter (alat) = 8.4017 a.u. unit-cell volume = 1006.3223 (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)= 8.401722 celldm(2)= 1.000000 celldm(3)= 1.696806 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 1.696806 ) 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 0.589343 ) 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 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 PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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 K 9.00 39.09830 K( 1.00) Mg 10.00 24.30500 Mg( 1.00) P 5.00 30.97380 P( 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 0.1964475), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1964475), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1964475), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1964475), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1964475), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1964475), 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: 128833 G-vectors FFT dimensions: ( 54, 54, 90) Smooth grid: 61597 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.38 Mb ( 434, 58) NL pseudopotentials 0.54 Mb ( 217, 164) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.03 Mb ( 3579) G-vector shells 0.01 Mb ( 1702) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.54 Mb ( 434, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.29 Mb ( 164, 2, 58) Arrays for rho mixing 1.07 Mb ( 8748, 8) Check: negative/imaginary core charge= -0.000009 0.000000 Initial potential from superposition of free atoms starting charge 47.96017, renormalised to 48.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 38.4 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.13E-04, avg # of iterations = 2.2 total cpu time spent up to now is 7.5 secs total energy = -399.17968547 Ry Harris-Foulkes estimate = -399.44492800 Ry estimated scf accuracy < 0.39723458 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.28E-04, avg # of iterations = 4.2 total cpu time spent up to now is 9.9 secs total energy = -399.25767078 Ry Harris-Foulkes estimate = -399.41841406 Ry estimated scf accuracy < 0.32664994 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.81E-04, avg # of iterations = 3.1 total cpu time spent up to now is 12.1 secs total energy = -399.32411028 Ry Harris-Foulkes estimate = -399.34228119 Ry estimated scf accuracy < 0.04191895 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.73E-05, avg # of iterations = 3.3 total cpu time spent up to now is 14.2 secs total energy = -399.33332218 Ry Harris-Foulkes estimate = -399.33360923 Ry estimated scf accuracy < 0.00178493 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-06, avg # of iterations = 6.3 total cpu time spent up to now is 16.9 secs total energy = -399.33358786 Ry Harris-Foulkes estimate = -399.33360709 Ry estimated scf accuracy < 0.00005251 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-07, avg # of iterations = 3.1 total cpu time spent up to now is 19.1 secs total energy = -399.33359691 Ry Harris-Foulkes estimate = -399.33359920 Ry estimated scf accuracy < 0.00000686 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-08, avg # of iterations = 2.8 total cpu time spent up to now is 21.3 secs total energy = -399.33359903 Ry Harris-Foulkes estimate = -399.33359948 Ry estimated scf accuracy < 0.00000088 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-09, avg # of iterations = 2.3 total cpu time spent up to now is 23.4 secs total energy = -399.33359925 Ry Harris-Foulkes estimate = -399.33359925 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-11, avg # of iterations = 4.0 total cpu time spent up to now is 26.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7687 PWs) bands (ev): -70.2372 -70.2372 -70.2348 -70.2348 -37.1820 -37.1820 -37.1716 -37.1716 -36.8979 -36.8979 -36.8901 -36.8901 -36.8867 -36.8867 -36.8800 -36.8800 -24.9593 -24.9593 -24.9254 -24.9254 -8.7271 -8.7271 -8.6202 -8.6202 -8.4816 -8.4816 -8.4172 -8.4172 -8.3689 -8.3689 -8.2968 -8.2968 -4.1856 -4.1856 -3.3990 -3.3990 2.1077 2.1077 4.0438 4.0438 4.0669 4.0669 4.5308 4.5308 4.9370 4.9370 4.9706 4.9706 6.6852 6.6852 7.1332 7.1332 7.1773 7.1773 8.7372 8.7372 9.5615 9.5617 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 ( 7727 PWs) bands (ev): -70.2372 -70.2372 -70.2348 -70.2348 -37.1820 -37.1820 -37.1716 -37.1716 -36.8980 -36.8980 -36.8901 -36.8901 -36.8867 -36.8867 -36.8801 -36.8801 -24.9592 -24.9592 -24.9255 -24.9255 -8.7225 -8.7225 -8.6293 -8.6293 -8.4770 -8.4770 -8.4167 -8.4167 -8.3761 -8.3761 -8.2974 -8.2974 -4.0753 -4.0753 -3.4949 -3.4949 2.1188 2.1188 4.0066 4.0066 4.0121 4.0121 4.0332 4.0332 4.9680 4.9680 5.0044 5.0044 7.3631 7.3631 7.4879 7.4879 7.7364 7.7364 8.1527 8.1527 9.8596 9.8597 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 ( 7719 PWs) bands (ev): -70.2369 -70.2369 -70.2350 -70.2350 -37.1810 -37.1810 -37.1726 -37.1726 -36.8963 -36.8963 -36.8898 -36.8898 -36.8870 -36.8870 -36.8818 -36.8818 -24.9549 -24.9549 -24.9275 -24.9275 -8.7298 -8.7298 -8.6514 -8.6514 -8.4709 -8.4709 -8.4343 -8.4343 -8.3657 -8.3657 -8.3180 -8.3180 -4.0141 -4.0141 -3.3543 -3.3543 2.2435 2.2435 3.0950 3.0950 4.0180 4.0180 4.1501 4.1501 4.5953 4.5953 4.8692 4.8692 7.4239 7.4239 7.4991 7.4991 8.4052 8.4052 8.5805 8.5805 9.2643 9.2643 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 ( 7714 PWs) bands (ev): -70.2369 -70.2369 -70.2350 -70.2350 -37.1810 -37.1810 -37.1726 -37.1726 -36.8963 -36.8963 -36.8898 -36.8898 -36.8870 -36.8870 -36.8818 -36.8818 -24.9548 -24.9548 -24.9275 -24.9275 -8.7284 -8.7284 -8.6589 -8.6589 -8.4669 -8.4669 -8.4363 -8.4363 -8.3676 -8.3676 -8.3175 -8.3175 -3.9230 -3.9230 -3.4228 -3.4228 2.1658 2.1658 2.9046 2.9046 4.1145 4.1145 4.1779 4.1779 4.5106 4.5106 4.8978 4.8978 7.6698 7.6698 7.8754 7.8754 8.4322 8.4322 8.9559 8.9559 9.1481 9.1481 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 ( 7696 PWs) bands (ev): -70.2363 -70.2363 -70.2356 -70.2356 -37.1784 -37.1784 -37.1752 -37.1752 -36.8919 -36.8919 -36.8890 -36.8890 -36.8880 -36.8880 -36.8864 -36.8864 -24.9445 -24.9445 -24.9340 -24.9340 -8.7352 -8.7352 -8.7073 -8.7073 -8.4629 -8.4629 -8.4482 -8.4482 -8.3649 -8.3649 -8.3423 -8.3423 -3.6339 -3.6339 -3.3632 -3.3632 2.2027 2.2027 2.2173 2.2173 3.6224 3.6224 4.2169 4.2169 4.3843 4.3843 4.6531 4.6531 7.9549 7.9549 8.1891 8.1891 8.2215 8.2216 9.0659 9.0660 9.0970 9.4970 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 ( 7698 PWs) bands (ev): -70.2363 -70.2363 -70.2356 -70.2356 -37.1784 -37.1784 -37.1752 -37.1752 -36.8919 -36.8919 -36.8890 -36.8890 -36.8879 -36.8879 -36.8863 -36.8863 -24.9445 -24.9445 -24.9341 -24.9341 -8.7386 -8.7386 -8.7123 -8.7123 -8.4610 -8.4610 -8.4498 -8.4498 -8.3617 -8.3617 -8.3407 -8.3407 -3.5865 -3.5865 -3.3718 -3.3718 1.9866 1.9866 2.0417 2.0417 3.9419 3.9419 4.3553 4.3553 4.3833 4.3833 4.6576 4.6576 7.5607 7.5607 7.9786 7.9786 8.2917 8.2917 8.9734 8.9734 9.3842 9.3842 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 ( 7701 PWs) bands (ev): -70.2368 -70.2368 -70.2352 -70.2352 -37.1803 -37.1803 -37.1734 -37.1734 -36.8957 -36.8957 -36.8888 -36.8888 -36.8883 -36.8883 -36.8822 -36.8822 -24.9511 -24.9511 -24.9289 -24.9289 -8.7274 -8.7274 -8.6668 -8.6668 -8.4814 -8.4814 -8.4420 -8.4420 -8.3706 -8.3706 -8.3284 -8.3284 -3.8738 -3.8738 -3.3216 -3.3216 2.3071 2.3071 3.1539 3.1539 3.3767 3.3767 3.9079 3.9079 4.3607 4.3607 4.5452 4.5452 7.8751 7.8751 8.1795 8.1795 8.4252 8.4252 9.0132 9.0136 9.0947 9.1361 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 ( 7688 PWs) bands (ev): -70.2368 -70.2368 -70.2352 -70.2352 -37.1802 -37.1802 -37.1734 -37.1734 -36.8957 -36.8957 -36.8888 -36.8888 -36.8883 -36.8883 -36.8822 -36.8822 -24.9510 -24.9510 -24.9290 -24.9290 -8.7268 -8.7268 -8.6730 -8.6730 -8.4814 -8.4814 -8.4413 -8.4413 -8.3700 -8.3700 -8.3284 -8.3284 -3.7957 -3.7957 -3.3722 -3.3722 2.1782 2.1782 3.0920 3.0920 3.1381 3.1381 4.1868 4.1868 4.3621 4.3621 4.5769 4.5769 8.0334 8.0334 8.4746 8.4746 8.8671 8.8671 9.1428 9.1428 9.1624 9.1624 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 ( 7707 PWs) bands (ev): -70.2363 -70.2363 -70.2357 -70.2357 -37.1782 -37.1782 -37.1756 -37.1756 -36.8938 -36.8938 -36.8910 -36.8910 -36.8864 -36.8864 -36.8839 -36.8839 -24.9424 -24.9424 -24.9339 -24.9339 -8.7271 -8.7271 -8.7036 -8.7036 -8.4935 -8.4935 -8.4361 -8.4361 -8.3887 -8.3887 -8.3397 -8.3397 -3.5619 -3.5619 -3.3371 -3.3371 2.2273 2.2273 2.3427 2.3427 3.7279 3.7279 3.7460 3.7460 4.1384 4.1384 4.1658 4.1658 7.9145 7.9145 8.0463 8.0463 8.1278 8.1278 8.3065 8.3065 9.6358 9.6358 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 ( 7704 PWs) bands (ev): -70.2363 -70.2363 -70.2357 -70.2357 -37.1782 -37.1782 -37.1756 -37.1756 -36.8938 -36.8938 -36.8910 -36.8910 -36.8864 -36.8864 -36.8839 -36.8839 -24.9423 -24.9423 -24.9339 -24.9339 -8.7290 -8.7290 -8.7071 -8.7071 -8.4943 -8.4943 -8.4360 -8.4360 -8.3871 -8.3871 -8.3386 -8.3386 -3.5182 -3.5182 -3.3425 -3.3425 2.0511 2.0511 2.2055 2.2055 3.6228 3.6228 3.9728 3.9728 4.1324 4.1324 4.2836 4.2836 7.8352 7.8352 8.1036 8.1036 8.7339 8.7339 8.8006 8.8006 9.5512 9.5512 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 ( 7728 PWs) bands (ev): -70.2361 -70.2361 -70.2359 -70.2359 -37.1776 -37.1776 -37.1766 -37.1766 -36.8949 -36.8949 -36.8939 -36.8939 -36.8836 -36.8836 -36.8826 -36.8826 -24.9379 -24.9379 -24.9347 -24.9347 -8.7201 -8.7201 -8.7080 -8.7080 -8.5023 -8.5023 -8.4557 -8.4557 -8.3917 -8.3917 -8.3545 -8.3545 -3.4102 -3.4102 -3.3203 -3.3203 2.2049 2.2049 2.3168 2.3168 3.4372 3.4372 3.7598 3.7598 3.7642 3.7642 3.9442 3.9442 7.2662 7.2662 7.5676 7.5676 7.8661 7.8661 7.9988 7.9988 11.2167 11.2168 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 ( 7712 PWs) bands (ev): -70.2361 -70.2361 -70.2359 -70.2359 -37.1776 -37.1776 -37.1766 -37.1766 -36.8949 -36.8949 -36.8939 -36.8939 -36.8836 -36.8836 -36.8826 -36.8826 -24.9379 -24.9379 -24.9347 -24.9347 -8.7204 -8.7204 -8.7086 -8.7086 -8.5038 -8.5038 -8.4547 -8.4547 -8.3935 -8.3935 -8.3549 -8.3549 -3.3808 -3.3808 -3.3122 -3.3122 2.1160 2.1160 2.2973 2.2973 3.2397 3.2397 3.6992 3.6992 3.7699 3.7699 3.9595 3.9595 7.8049 7.8049 8.0572 8.0572 8.4032 8.4032 8.4932 8.4932 9.5557 9.5559 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 6.1498 ev ! total energy = -399.33359926 Ry Harris-Foulkes estimate = -399.33359926 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -281.06849489 Ry hartree contribution = 146.14684793 Ry xc contribution = -66.48666557 Ry ewald contribution = -197.92528673 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file KMgP.save init_run : 1.02s CPU 1.13s WALL ( 1 calls) electrons : 21.21s CPU 22.67s WALL ( 1 calls) Called by init_run: wfcinit : 0.60s CPU 0.62s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 16.73s CPU 16.94s WALL ( 10 calls) sum_band : 3.40s CPU 3.97s WALL ( 10 calls) v_of_rho : 0.06s 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 : 1.05s CPU 1.75s WALL ( 10 calls) mix_rho : 0.05s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.09s WALL ( 252 calls) cegterg : 15.60s CPU 15.76s WALL ( 120 calls) Called by sum_band: sum_band:bec : 0.54s CPU 0.54s WALL ( 120 calls) addusdens : 0.78s CPU 1.29s WALL ( 10 calls) Called by *egterg: h_psi : 9.99s CPU 10.08s WALL ( 570 calls) s_psi : 0.72s CPU 0.71s WALL ( 570 calls) g_psi : 0.02s CPU 0.03s WALL ( 438 calls) cdiaghg : 3.46s CPU 3.50s WALL ( 546 calls) cegterg:over : 0.60s CPU 0.61s WALL ( 438 calls) cegterg:upda : 0.55s CPU 0.56s WALL ( 438 calls) cegterg:last : 0.16s CPU 0.18s WALL ( 120 calls) cdiaghg:chol : 0.15s CPU 0.21s WALL ( 546 calls) cdiaghg:inve : 0.14s CPU 0.13s WALL ( 546 calls) cdiaghg:para : 0.20s CPU 0.21s WALL ( 1092 calls) Called by h_psi: h_psi:vloc : 8.42s CPU 8.43s WALL ( 570 calls) h_psi:vnl : 1.53s CPU 1.60s WALL ( 570 calls) add_vuspsi : 0.78s CPU 0.81s WALL ( 570 calls) General routines calbec : 1.00s CPU 1.07s WALL ( 690 calls) fft : 0.18s CPU 0.19s WALL ( 304 calls) ffts : 0.03s CPU 0.02s WALL ( 80 calls) fftw : 9.39s CPU 9.32s WALL ( 87572 calls) interpolate : 0.06s CPU 0.05s WALL ( 80 calls) Parallel routines fft_scatter : 3.28s CPU 3.32s WALL ( 87956 calls) PWSCF : 25.12s CPU 27.67s WALL This run was terminated on: 20:14: 1 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=