Program PWSCF v.5.4.0 starts on 28Mar2017 at 23:16:42 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 28 8 1308 987 148 Max 35 29 9 1315 1001 153 Sum 2509 2085 593 94533 71591 10827 bravais-lattice index = 14 lattice parameter (alat) = 11.9242 a.u. unit-cell volume = 1695.4484 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 222.0000 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)= 11.924171 celldm(2)= 1.000000 celldm(3)= 1.000000 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 1.000000 ) 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 1.000000 ) 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 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 H 1.00 1.00790 H( 1.00) P 5.00 30.97380 P( 1.00) 24 Sym. Ops. (no 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 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) 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 ) ( 0.5000000 ) 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 ) ( 0.5000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) f =( -0.5000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) f =( -0.5000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(14) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) double point group O (432) there are 8 classes and 3 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' -3C2 -6C2' G_6 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 G_7 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 G_8 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 94533 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 71591 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 272, 40) NL pseudopotentials 0.33 Mb ( 136, 160) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1310) G-vector shells 0.00 Mb ( 413) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.66 Mb ( 272, 160) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.20 Mb ( 160, 2, 40) Arrays for rho mixing 0.44 Mb ( 3600, 8) Initial potential from superposition of free atoms starting charge 31.99925, renormalised to 32.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 8.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 5.2 secs total energy = -68.89460483 Ry Harris-Foulkes estimate = -69.05727028 Ry estimated scf accuracy < 0.35881688 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 2.0 total cpu time spent up to now is 7.2 secs total energy = -68.93806107 Ry Harris-Foulkes estimate = -68.94982923 Ry estimated scf accuracy < 0.02188307 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.84E-05, avg # of iterations = 3.1 total cpu time spent up to now is 9.5 secs total energy = -68.94378166 Ry Harris-Foulkes estimate = -68.94636666 Ry estimated scf accuracy < 0.00600152 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-05, avg # of iterations = 3.0 total cpu time spent up to now is 11.6 secs total energy = -68.94494858 Ry Harris-Foulkes estimate = -68.94500530 Ry estimated scf accuracy < 0.00019863 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-07, avg # of iterations = 4.8 total cpu time spent up to now is 14.2 secs total energy = -68.94502394 Ry Harris-Foulkes estimate = -68.94503256 Ry estimated scf accuracy < 0.00003576 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-07, avg # of iterations = 2.4 total cpu time spent up to now is 16.0 secs total energy = -68.94502592 Ry Harris-Foulkes estimate = -68.94502713 Ry estimated scf accuracy < 0.00000332 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 4.5 total cpu time spent up to now is 18.4 secs total energy = -68.94502680 Ry Harris-Foulkes estimate = -68.94502690 Ry estimated scf accuracy < 0.00000022 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.83E-10, avg # of iterations = 3.3 total cpu time spent up to now is 20.7 secs total energy = -68.94502687 Ry Harris-Foulkes estimate = -68.94502688 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-11, avg # of iterations = 3.4 total cpu time spent up to now is 23.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8925 PWs) bands (ev): -10.9196 -10.9196 -9.6024 -9.6024 -9.6022 -9.6022 -9.6022 -9.6022 -8.0600 -8.0600 -8.0600 -8.0600 -6.3098 -6.3098 -6.3070 -6.3070 -6.3070 -6.3070 -4.7119 -4.7119 -1.6567 -1.6567 -0.8245 -0.8245 -0.8245 -0.8245 -0.8226 -0.8226 -0.0600 -0.0600 -0.0600 -0.0600 -0.0469 -0.0469 -0.0109 -0.0109 -0.0109 -0.0109 0.6179 0.6182 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 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 8922 PWs) bands (ev): -10.7895 -10.7895 -9.9155 -9.9154 -9.8235 -9.8234 -9.2929 -9.2929 -7.9755 -7.9746 -7.8552 -7.8534 -6.9665 -6.9655 -6.2411 -6.2394 -5.6820 -5.6801 -5.0670 -5.0666 -1.5123 -1.5070 -1.0035 -0.9910 -0.9489 -0.9334 -0.8451 -0.8377 -0.2050 -0.2022 -0.1974 -0.1880 -0.1284 -0.1121 -0.1100 -0.1091 0.2905 0.2964 0.4942 0.5154 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 0.6996 0.6546 0.5715 0.4001 0.0083 0.0025 0.0022 0.0020 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 8930 PWs) bands (ev): -10.4225 -10.4225 -10.4225 -10.4225 -9.9002 -9.9002 -9.1098 -9.1098 -7.8077 -7.8077 -7.8058 -7.8058 -7.2824 -7.2824 -5.7752 -5.7752 -5.7735 -5.7735 -5.4091 -5.4091 -1.2180 -1.2180 -1.1797 -1.1797 -1.1778 -1.1778 -0.8297 -0.8297 -0.3198 -0.3198 -0.3180 -0.3180 -0.2230 -0.2230 -0.1631 -0.1631 0.3257 0.3257 1.2535 1.2546 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 0.9999 0.9999 0.9999 0.9999 0.8970 0.8970 0.0966 0.0966 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 8944 PWs) bands (ev): -10.6725 -10.6725 -10.0716 -10.0715 -9.7397 -9.7397 -9.4732 -9.4731 -7.8232 -7.8231 -7.6414 -7.6404 -7.1501 -7.1487 -6.4269 -6.4265 -5.6188 -5.6188 -5.0306 -5.0304 -1.4845 -1.4696 -1.1648 -1.1432 -0.9192 -0.9188 -0.8531 -0.8504 -0.4900 -0.4856 -0.2202 -0.2132 -0.0785 -0.0717 0.0705 0.0836 0.4681 0.4826 0.5960 0.6093 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 0.8769 0.8089 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 8934 PWs) bands (ev): -10.4145 -10.4145 -10.3030 -10.3029 -9.8787 -9.8787 -9.4389 -9.4388 -7.7051 -7.7045 -7.4188 -7.4184 -7.3911 -7.3901 -6.2743 -6.2724 -6.0276 -6.0261 -4.8236 -4.8232 -1.4551 -1.4411 -1.1752 -1.1657 -1.1433 -1.1426 -0.8007 -0.7789 -0.5963 -0.5835 -0.2172 -0.2126 -0.2042 -0.1995 0.1448 0.1743 0.5530 0.5714 1.1226 1.1297 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 0.8507 0.8023 0.6871 0.6076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 8956 PWs) bands (ev): -10.4070 -10.4070 -10.0347 -10.0347 -9.8547 -9.8547 -9.8545 -9.8545 -7.5718 -7.5718 -7.5469 -7.5469 -6.7350 -6.7350 -6.5810 -6.5810 -6.5794 -6.5794 -4.4485 -4.4485 -1.5510 -1.5510 -1.2015 -1.2015 -1.1741 -1.1741 -0.7993 -0.7993 -0.7851 -0.7851 -0.1892 -0.1892 -0.0799 -0.0799 0.3985 0.3985 0.9273 0.9273 1.0527 1.0527 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 0.4215 0.4215 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 8892 PWs) bands (ev): -10.5680 -10.5679 -10.1491 -10.1491 -9.7241 -9.7240 -9.5491 -9.5490 -7.9013 -7.9003 -7.4713 -7.4701 -7.0538 -7.0529 -6.7849 -6.7836 -5.3303 -5.3295 -5.1434 -5.1427 -1.4196 -1.4057 -1.3130 -1.3121 -0.9355 -0.9256 -0.7118 -0.7114 -0.3394 -0.3379 -0.2925 -0.2736 -0.1457 -0.1404 -0.0912 -0.0631 0.4699 0.4938 0.8810 0.8868 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 0.9993 0.9972 0.0288 0.0197 0.0005 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 8938 PWs) bands (ev): -10.3298 -10.3298 -10.3114 -10.3114 -9.8975 -9.8975 -9.4676 -9.4676 -7.8544 -7.8536 -7.5492 -7.5482 -7.1269 -7.1267 -6.6554 -6.6553 -5.6108 -5.6106 -4.8827 -4.8826 -1.4129 -1.3979 -1.3374 -1.3346 -0.9982 -0.9858 -0.6037 -0.5948 -0.5467 -0.5383 -0.3504 -0.3454 -0.1679 -0.1604 0.1307 0.1366 0.6313 0.6340 1.1612 1.1710 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 0.1319 0.0804 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 8948 PWs) bands (ev): -10.3387 -10.3386 -10.1019 -10.1018 -10.0664 -10.0663 -9.4747 -9.4747 -7.7844 -7.7826 -7.6715 -7.6707 -7.4129 -7.4121 -6.2682 -6.2665 -5.8074 -5.8058 -4.7621 -4.7618 -1.5212 -1.5145 -1.1208 -1.1205 -0.9221 -0.9126 -0.9086 -0.8869 -0.4025 -0.3800 -0.2583 -0.2427 -0.1645 -0.1477 0.4059 0.4283 0.4528 0.4597 1.0159 1.0411 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 0.9915 0.9737 0.1060 0.0333 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 9008 PWs) bands (ev): -10.1847 -10.1847 -10.1847 -10.1847 -10.1847 -10.1847 -9.2079 -9.2079 -7.8523 -7.8523 -7.8501 -7.8501 -7.8501 -7.8501 -5.4763 -5.4763 -5.4745 -5.4745 -5.4745 -5.4745 -1.6912 -1.6912 -0.7026 -0.7026 -0.7026 -0.7026 -0.2780 -0.2780 -0.2780 -0.2780 -0.2659 -0.2659 -0.1672 -0.1672 -0.1412 -0.1412 -0.1412 -0.1412 1.0747 1.0747 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 0.9980 0.9980 0.9980 0.9980 0.9951 0.9951 0.1260 0.1260 0.0209 0.0209 0.0209 0.0209 0.0000 0.0000 the Fermi energy is -0.1935 ev ! total energy = -68.94502688 Ry Harris-Foulkes estimate = -68.94502688 Ry estimated scf accuracy < 1.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -10.08166062 Ry hartree contribution = 12.20948047 Ry xc contribution = -24.21511851 Ry ewald contribution = -46.85653363 Ry smearing contrib. (-TS) = -0.00119459 Ry convergence has been achieved in 9 iterations Writing output data file PH3.save init_run : 2.28s CPU 1.24s WALL ( 1 calls) electrons : 38.28s CPU 20.06s WALL ( 1 calls) Called by init_run: wfcinit : 1.53s CPU 0.80s WALL ( 1 calls) potinit : 0.13s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 30.48s CPU 15.92s WALL ( 9 calls) sum_band : 5.58s CPU 2.94s WALL ( 9 calls) v_of_rho : 0.09s CPU 0.05s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.08s CPU 0.04s WALL ( 10 calls) newd : 2.15s CPU 1.15s WALL ( 10 calls) mix_rho : 0.07s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.03s WALL ( 190 calls) cegterg : 29.56s CPU 15.44s WALL ( 90 calls) Called by sum_band: sum_band:bec : 1.30s CPU 0.66s WALL ( 90 calls) addusdens : 0.42s CPU 0.27s WALL ( 9 calls) Called by *egterg: h_psi : 19.99s CPU 10.54s WALL ( 391 calls) s_psi : 0.95s CPU 0.49s WALL ( 391 calls) g_psi : 0.02s CPU 0.01s WALL ( 291 calls) cdiaghg : 8.03s CPU 4.06s WALL ( 381 calls) cegterg:over : 0.73s CPU 0.39s WALL ( 291 calls) cegterg:upda : 0.50s CPU 0.29s WALL ( 291 calls) cegterg:last : 0.17s CPU 0.10s WALL ( 90 calls) cdiaghg:chol : 0.37s CPU 0.19s WALL ( 381 calls) cdiaghg:inve : 0.10s CPU 0.03s WALL ( 381 calls) cdiaghg:para : 0.48s CPU 0.23s WALL ( 762 calls) Called by h_psi: h_psi:vloc : 17.86s CPU 9.47s WALL ( 391 calls) h_psi:vnl : 2.09s CPU 1.06s WALL ( 391 calls) add_vuspsi : 1.16s CPU 0.59s WALL ( 391 calls) General routines calbec : 1.19s CPU 0.62s WALL ( 481 calls) fft : 0.32s CPU 0.18s WALL ( 294 calls) ffts : 0.08s CPU 0.04s WALL ( 76 calls) fftw : 20.64s CPU 10.93s WALL ( 46072 calls) interpolate : 0.14s CPU 0.07s WALL ( 76 calls) Parallel routines fft_scatter : 12.34s CPU 6.48s WALL ( 46442 calls) PWSCF : 42.84s CPU 24.46s WALL This run was terminated on: 23:17: 7 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=