Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:27: 2 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 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 71 43 12 3285 1560 236 Max 72 44 13 3292 1575 241 Sum 2563 1573 439 118359 56453 8519 bravais-lattice index = 14 lattice parameter (alat) = 9.8324 a.u. unit-cell volume = 923.9802 (a.u.)^3 number of atoms/cell = 11 number of atomic types = 3 number of electrons = 24.00 number of Kohn-Sham states= 32 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)= 9.832414 celldm(2)= 1.000000 celldm(3)= 1.122410 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.122410 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.890940 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 H 1.00 1.00790 H( 1.00) Mg 10.00 24.30500 Mg( 1.00) Al 3.00 26.98150 Al( 1.00) 12 Sym. Ops., with inversion, found 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 17 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2227350), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4454700), wk = 0.0100000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2309401 0.2227350), wk = 0.0600000 k( 6) = ( 0.0000000 0.2309401 -0.4454700), wk = 0.0600000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4618802 0.2227350), wk = 0.0600000 k( 9) = ( 0.0000000 0.4618802 -0.4454700), wk = 0.0600000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.3464102 0.2227350), wk = 0.1200000 k( 12) = ( 0.2000000 0.3464102 -0.4454700), wk = 0.0600000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.5773503 0.2227350), wk = 0.1200000 k( 15) = ( 0.2000000 0.5773503 -0.4454700), wk = 0.0600000 k( 16) = ( 0.0000000 0.2309401 -0.2227350), wk = 0.0600000 k( 17) = ( 0.0000000 0.4618802 -0.2227350), wk = 0.0600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0600000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0600000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0600000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0600000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.2000000 0.2500000), wk = 0.1200000 k( 12) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0600000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.4000000 0.2500000), wk = 0.1200000 k( 15) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0600000 k( 16) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0600000 k( 17) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0600000 Dense grid: 118359 G-vectors FFT dimensions: ( 64, 64, 72) Smooth grid: 56453 G-vectors FFT dimensions: ( 50, 50, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 414, 32) NL pseudopotentials 0.31 Mb ( 207, 98) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.03 Mb ( 3287) G-vector shells 0.01 Mb ( 1414) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.81 Mb ( 414, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.10 Mb ( 98, 2, 32) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 23.99447, renormalised to 24.00000 Starting wfc are 42 randomized atomic wfcs total cpu time spent up to now is 2.4 secs per-process dynamical memory: 36.5 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 4.1 secs total energy = -146.07748089 Ry Harris-Foulkes estimate = -146.30896599 Ry estimated scf accuracy < 0.59725504 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-03, avg # of iterations = 2.0 total cpu time spent up to now is 5.4 secs total energy = -146.12820347 Ry Harris-Foulkes estimate = -146.12766949 Ry estimated scf accuracy < 0.00660708 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-05, avg # of iterations = 5.6 total cpu time spent up to now is 7.7 secs total energy = -146.13154115 Ry Harris-Foulkes estimate = -146.13147531 Ry estimated scf accuracy < 0.00032558 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-06, avg # of iterations = 2.6 total cpu time spent up to now is 9.2 secs total energy = -146.13160207 Ry Harris-Foulkes estimate = -146.13161057 Ry estimated scf accuracy < 0.00004418 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-07, avg # of iterations = 2.0 total cpu time spent up to now is 10.6 secs total energy = -146.13161157 Ry Harris-Foulkes estimate = -146.13161080 Ry estimated scf accuracy < 0.00000271 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 2.9 total cpu time spent up to now is 12.2 secs total energy = -146.13161236 Ry Harris-Foulkes estimate = -146.13161227 Ry estimated scf accuracy < 0.00000026 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-09, avg # of iterations = 2.6 total cpu time spent up to now is 13.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7047 PWs) bands (ev): -74.4651 -74.4651 -41.4098 -41.4098 -41.1224 -41.1224 -41.1221 -41.1221 -7.2010 -7.2010 -4.9492 -4.9492 -3.0537 -3.0537 -2.4570 -2.4570 -2.4501 -2.4501 -1.8386 -1.8386 -1.8326 -1.8326 -1.7270 -1.7270 3.1895 3.1895 4.6797 4.6797 4.6837 4.6838 4.7061 4.7061 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2227 ( 7047 PWs) bands (ev): -74.4651 -74.4651 -41.4098 -41.4098 -41.1224 -41.1224 -41.1221 -41.1221 -6.9987 -6.9987 -5.5284 -5.5284 -2.5304 -2.5304 -2.4284 -2.4284 -2.4214 -2.4214 -1.8469 -1.8469 -1.8411 -1.8411 -1.7370 -1.7370 3.0719 3.0719 4.2868 4.2868 4.3115 4.3115 4.3186 4.3186 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4455 ( 6986 PWs) bands (ev): -74.4651 -74.4651 -41.4098 -41.4098 -41.1223 -41.1223 -41.1221 -41.1221 -6.5292 -6.5292 -6.2607 -6.2607 -2.3979 -2.3979 -2.3907 -2.3907 -1.9435 -1.9435 -1.9218 -1.9218 -1.8570 -1.8570 -1.8516 -1.8516 2.9632 2.9632 3.8965 3.8966 4.0569 4.0569 4.0663 4.0663 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 7043 PWs) bands (ev): -74.4651 -74.4651 -41.4098 -41.4098 -41.1224 -41.1224 -41.1221 -41.1221 -6.9654 -6.9654 -4.9140 -4.9140 -3.4432 -3.4432 -2.6277 -2.6277 -2.6267 -2.6267 -2.3385 -2.3385 -1.7223 -1.7223 -1.4919 -1.4919 3.8540 3.8540 4.5746 4.5746 4.7544 4.7544 4.7716 4.7716 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2227 ( 7052 PWs) bands (ev): -74.4651 -74.4651 -41.4098 -41.4098 -41.1224 -41.1224 -41.1221 -41.1221 -6.7726 -6.7726 -5.3831 -5.3831 -3.4593 -3.4593 -2.5422 -2.5422 -2.2042 -2.2042 -2.1465 -2.1465 -1.8284 -1.8284 -1.7756 -1.7756 3.3910 3.3910 4.6330 4.6330 4.8061 4.8061 4.9376 4.9376 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.4455 ( 7068 PWs) bands (ev): -74.4651 -74.4651 -41.4098 -41.4098 -41.1224 -41.1224 -41.1222 -41.1222 -6.3153 -6.3153 -6.0765 -6.0765 -3.2150 -3.2150 -2.4922 -2.4922 -2.4414 -2.4414 -1.9620 -1.9620 -1.8673 -1.8673 -1.7165 -1.7165 3.4135 3.4135 4.3682 4.3682 4.4091 4.4091 4.9239 4.9239 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 7089 PWs) bands (ev): -74.4651 -74.4651 -41.4099 -41.4099 -41.1224 -41.1224 -41.1222 -41.1222 -6.2941 -6.2941 -5.3310 -5.3310 -3.9606 -3.9606 -2.8781 -2.8781 -2.8277 -2.8277 -2.2825 -2.2825 -1.8315 -1.8315 -1.6226 -1.6226 4.0982 4.0982 4.2956 4.2956 4.6051 4.6051 4.8268 4.8268 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2227 ( 7068 PWs) bands (ev): -74.4651 -74.4651 -41.4098 -41.4098 -41.1224 -41.1224 -41.1222 -41.1222 -6.1566 -6.1566 -5.2511 -5.2511 -4.4186 -4.4186 -2.9091 -2.9091 -2.7318 -2.7318 -2.1144 -2.1144 -1.8468 -1.8468 -1.7686 -1.7686 3.8049 3.8049 4.9182 4.9182 5.1326 5.1326 5.1658 5.1658 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4455 ( 7056 PWs) bands (ev): -74.4651 -74.4651 -41.4098 -41.4098 -41.1224 -41.1224 -41.1222 -41.1222 -5.7960 -5.7960 -5.6132 -5.6132 -4.3533 -4.3533 -3.3471 -3.3471 -2.6280 -2.6280 -1.9937 -1.9937 -1.9037 -1.9037 -1.7254 -1.7254 4.0956 4.0956 5.0005 5.0005 5.4376 5.4376 6.0257 6.0257 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 7094 PWs) bands (ev): -74.4651 -74.4651 -41.4099 -41.4099 -41.1224 -41.1224 -41.1222 -41.1222 -6.5097 -6.5097 -5.0028 -5.0028 -4.1427 -4.1427 -3.0439 -3.0439 -2.3686 -2.3686 -2.2398 -2.2398 -1.8753 -1.8753 -1.6803 -1.6803 3.9292 3.9292 4.4256 4.4256 4.7600 4.7600 5.2723 5.2723 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2227 ( 7081 PWs) bands (ev): -74.4651 -74.4651 -41.4099 -41.4099 -41.1224 -41.1224 -41.1222 -41.1222 -6.3322 -6.3322 -5.2544 -5.2544 -4.0803 -4.0803 -3.1538 -3.1538 -2.4889 -2.4889 -2.2699 -2.2699 -1.9315 -1.9315 -1.4713 -1.4713 3.9509 3.9509 4.6679 4.6679 5.0767 5.0767 5.3960 5.3960 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.4455 ( 7058 PWs) bands (ev): -74.4651 -74.4651 -41.4098 -41.4098 -41.1224 -41.1224 -41.1222 -41.1222 -5.9198 -5.9198 -5.7589 -5.7589 -3.9965 -3.9965 -3.0399 -3.0399 -2.6752 -2.6752 -2.6372 -2.6372 -1.6600 -1.6600 -1.4151 -1.4151 4.2115 4.2115 4.4529 4.4529 5.5690 5.5690 5.5939 5.5939 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 7090 PWs) bands (ev): -74.4651 -74.4651 -41.4099 -41.4099 -41.1224 -41.1224 -41.1222 -41.1222 -5.7789 -5.7789 -5.5742 -5.5742 -4.5743 -4.5743 -2.8603 -2.8603 -2.5523 -2.5523 -2.1250 -2.1250 -1.9571 -1.9571 -1.8507 -1.8507 3.6280 3.6280 4.3661 4.3661 4.5942 4.5942 6.0547 6.0548 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2227 ( 7090 PWs) bands (ev): -74.4651 -74.4651 -41.4099 -41.4099 -41.1224 -41.1224 -41.1222 -41.1222 -5.6693 -5.6693 -5.4859 -5.4859 -4.5969 -4.5969 -3.1238 -3.1238 -2.9551 -2.9551 -2.4550 -2.4550 -1.7165 -1.7165 -1.4597 -1.4597 4.0851 4.0851 4.6977 4.6977 5.2661 5.2661 5.7464 5.7464 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.4455 ( 7050 PWs) bands (ev): -74.4651 -74.4651 -41.4098 -41.4098 -41.1223 -41.1223 -41.1222 -41.1222 -5.5264 -5.5264 -5.3815 -5.3815 -4.6748 -4.6748 -3.4001 -3.4001 -3.0517 -3.0517 -2.8004 -2.8004 -1.4415 -1.4415 -1.3708 -1.3708 4.7926 4.7926 4.9120 4.9120 5.9099 5.9099 6.2059 6.2059 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.2227 ( 7052 PWs) bands (ev): -74.4651 -74.4651 -41.4098 -41.4098 -41.1224 -41.1224 -41.1221 -41.1221 -6.7673 -6.7673 -5.4175 -5.4175 -3.1224 -3.1224 -2.7046 -2.7046 -2.5885 -2.5885 -2.2801 -2.2801 -1.7494 -1.7494 -1.4667 -1.4667 3.8203 3.8203 4.2549 4.2549 4.3620 4.3620 4.7144 4.7144 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.2227 ( 7068 PWs) bands (ev): -74.4651 -74.4651 -41.4098 -41.4098 -41.1224 -41.1224 -41.1222 -41.1222 -6.1026 -6.1026 -5.4629 -5.4629 -3.9752 -3.9752 -3.2963 -3.2963 -2.7510 -2.7510 -2.2921 -2.2921 -1.7314 -1.7314 -1.5672 -1.5672 4.1641 4.1641 4.7089 4.7089 4.8131 4.8131 5.2815 5.2815 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.1877 ev ! total energy = -146.13161242 Ry Harris-Foulkes estimate = -146.13161241 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -140.54157275 Ry hartree contribution = 70.68033901 Ry xc contribution = -28.31004816 Ry ewald contribution = -47.96033052 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file MgxAlH4x2.save init_run : 0.83s CPU 0.90s WALL ( 1 calls) electrons : 11.17s CPU 11.41s WALL ( 1 calls) Called by init_run: wfcinit : 0.50s CPU 0.52s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 8.80s CPU 8.98s WALL ( 7 calls) sum_band : 1.83s CPU 1.86s WALL ( 7 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.05s CPU 0.04s WALL ( 8 calls) newd : 0.48s CPU 0.51s WALL ( 8 calls) mix_rho : 0.03s CPU 0.03s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 255 calls) cegterg : 8.25s CPU 8.37s WALL ( 119 calls) Called by sum_band: sum_band:bec : 0.26s CPU 0.26s WALL ( 119 calls) addusdens : 0.36s CPU 0.38s WALL ( 7 calls) Called by *egterg: h_psi : 6.32s CPU 6.36s WALL ( 496 calls) s_psi : 0.18s CPU 0.21s WALL ( 496 calls) g_psi : 0.01s CPU 0.02s WALL ( 360 calls) cdiaghg : 1.53s CPU 1.48s WALL ( 479 calls) cegterg:over : 0.19s CPU 0.22s WALL ( 360 calls) cegterg:upda : 0.22s CPU 0.24s WALL ( 360 calls) cegterg:last : 0.09s CPU 0.07s WALL ( 119 calls) cdiaghg:chol : 0.13s CPU 0.10s WALL ( 479 calls) cdiaghg:inve : 0.06s CPU 0.03s WALL ( 479 calls) cdiaghg:para : 0.08s CPU 0.10s WALL ( 958 calls) Called by h_psi: h_psi:vloc : 5.75s CPU 5.79s WALL ( 496 calls) h_psi:vnl : 0.54s CPU 0.56s WALL ( 496 calls) add_vuspsi : 0.25s CPU 0.27s WALL ( 496 calls) General routines calbec : 0.38s CPU 0.37s WALL ( 615 calls) fft : 0.10s CPU 0.10s WALL ( 232 calls) ffts : 0.02s CPU 0.02s WALL ( 60 calls) fftw : 6.29s CPU 6.37s WALL ( 51104 calls) interpolate : 0.04s CPU 0.04s WALL ( 60 calls) Parallel routines fft_scatter : 1.88s CPU 1.97s WALL ( 51396 calls) PWSCF : 13.88s CPU 15.05s WALL This run was terminated on: 18:27:18 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=