Program PWSCF v.5.4.0 starts on 12Feb2017 at 2:59:25 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 26 18 5 1058 636 101 Max 28 19 6 1063 661 108 Sum 955 673 199 38155 23307 3753 bravais-lattice index = 14 lattice parameter (alat) = 7.1791 a.u. unit-cell volume = 519.5728 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 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)= 7.179069 celldm(2)= 1.000000 celldm(3)= 1.621479 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 1.621479 ) 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 0.616721 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 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 Hf 12.00 178.49000 Hf( 1.00) Cu 11.00 63.54600 Cu( 1.00) P 5.00 30.97380 P( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 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 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 1 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 inv. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 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 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1541802), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3083604), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1541802), wk = 0.0306122 k( 6) = ( 0.0000000 0.1649572 -0.3083604), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1541802), wk = 0.0306122 k( 9) = ( 0.0000000 0.3299144 -0.3083604), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1541802), wk = 0.0306122 k( 12) = ( 0.0000000 0.4948717 -0.3083604), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1541802), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3083604), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1541802), wk = 0.0612245 k( 18) = ( 0.1428571 0.4123930 -0.3083604), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1541802), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3083604), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1541802), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3083604), wk = 0.0306122 k( 25) = ( 0.0000000 -0.1649572 0.1541802), wk = 0.0306122 k( 26) = ( 0.0000000 -0.3299144 0.1541802), wk = 0.0306122 k( 27) = ( 0.0000000 -0.4948717 0.1541802), wk = 0.0306122 k( 28) = ( -0.1428571 -0.4123930 0.1541802), wk = 0.0612245 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0306122 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0306122 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0306122 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0306122 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0306122 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0306122 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0612245 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0306122 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0612245 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0612245 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0612245 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0306122 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0612245 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0306122 k( 25) = ( 0.0000000 -0.1428571 0.2500000), wk = 0.0306122 k( 26) = ( 0.0000000 -0.2857143 0.2500000), wk = 0.0306122 k( 27) = ( 0.0000000 -0.4285714 0.2500000), wk = 0.0306122 k( 28) = ( -0.1428571 -0.2857143 0.2500000), wk = 0.0612245 Dense grid: 38155 G-vectors FFT dimensions: ( 40, 40, 64) Smooth grid: 23307 G-vectors FFT dimensions: ( 32, 32, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 188, 36) NL pseudopotentials 0.15 Mb ( 94, 102) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1060) G-vector shells 0.00 Mb ( 492) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.41 Mb ( 188, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.11 Mb ( 102, 2, 36) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 27.99780, renormalised to 28.00000 Starting wfc are 46 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 6.5 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.97E-04, avg # of iterations = 1.2 total cpu time spent up to now is 7.7 secs total energy = -261.78731251 Ry Harris-Foulkes estimate = -261.98662332 Ry estimated scf accuracy < 0.27485563 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.82E-04, avg # of iterations = 4.0 total cpu time spent up to now is 10.7 secs total energy = -261.65444583 Ry Harris-Foulkes estimate = -262.12383464 Ry estimated scf accuracy < 1.40425638 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.82E-04, avg # of iterations = 3.1 total cpu time spent up to now is 13.2 secs total energy = -261.89420413 Ry Harris-Foulkes estimate = -261.95036359 Ry estimated scf accuracy < 0.18633298 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.65E-04, avg # of iterations = 2.0 total cpu time spent up to now is 15.1 secs total energy = -261.91334574 Ry Harris-Foulkes estimate = -261.92729305 Ry estimated scf accuracy < 0.04596964 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-04, avg # of iterations = 2.2 total cpu time spent up to now is 17.1 secs total energy = -261.92020771 Ry Harris-Foulkes estimate = -261.92185052 Ry estimated scf accuracy < 0.00575949 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-05, avg # of iterations = 4.1 total cpu time spent up to now is 19.7 secs total energy = -261.92117555 Ry Harris-Foulkes estimate = -261.92125678 Ry estimated scf accuracy < 0.00020531 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.33E-07, avg # of iterations = 3.7 total cpu time spent up to now is 22.2 secs total energy = -261.92121206 Ry Harris-Foulkes estimate = -261.92123579 Ry estimated scf accuracy < 0.00009478 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-07, avg # of iterations = 1.4 total cpu time spent up to now is 23.9 secs total energy = -261.92121405 Ry Harris-Foulkes estimate = -261.92121831 Ry estimated scf accuracy < 0.00001314 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-08, avg # of iterations = 3.4 total cpu time spent up to now is 26.1 secs total energy = -261.92121731 Ry Harris-Foulkes estimate = -261.92121743 Ry estimated scf accuracy < 0.00000043 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-09, avg # of iterations = 2.1 total cpu time spent up to now is 28.0 secs total energy = -261.92121734 Ry Harris-Foulkes estimate = -261.92121737 Ry estimated scf accuracy < 0.00000008 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-10, avg # of iterations = 3.4 total cpu time spent up to now is 30.3 secs total energy = -261.92121736 Ry Harris-Foulkes estimate = -261.92121736 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-11, avg # of iterations = 2.6 total cpu time spent up to now is 32.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2875 PWs) bands (ev): -56.0135 -56.0135 -30.2660 -30.2660 -22.5145 -22.5145 -22.4492 -22.4492 -3.8055 -3.8055 2.5255 2.5255 3.3789 3.3789 4.4261 4.4261 4.4976 4.4976 4.6604 4.6604 4.7412 4.7412 4.7898 4.7898 5.1353 5.1353 5.2107 5.2107 8.1988 8.1988 8.3234 8.3234 8.7026 8.7026 10.9951 10.9968 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1542 ( 2906 PWs) bands (ev): -56.0135 -56.0135 -30.2663 -30.2663 -22.5149 -22.5149 -22.4493 -22.4493 -3.7639 -3.7639 1.7658 1.7658 3.9425 3.9425 4.4551 4.5022 4.5022 4.5097 4.6239 4.7161 4.7751 4.7751 5.1236 5.1236 5.2329 5.2806 5.3154 5.3154 8.1389 8.1389 8.2482 8.2762 8.4777 8.4777 10.9553 10.9837 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3084 ( 2894 PWs) bands (ev): -56.0135 -56.0135 -30.2661 -30.2661 -22.5148 -22.5148 -22.4493 -22.4493 -3.7204 -3.7204 1.3482 1.3482 4.0624 4.0624 4.4534 4.4534 4.4775 4.4775 4.6342 4.6342 4.7688 4.7688 5.3590 5.3590 5.3761 5.3761 6.0574 6.0574 7.8721 7.8721 8.1990 8.1990 8.2176 8.2176 10.7037 10.7037 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 2889 PWs) bands (ev): -56.0129 -56.0129 -30.2704 -30.2686 -22.5217 -22.5141 -22.4648 -22.4637 -3.6602 -3.6094 2.7459 2.7703 3.3957 3.4025 4.3906 4.4059 4.4855 4.4953 4.6164 4.6242 4.7008 4.7313 4.7986 4.8143 4.8990 4.9584 5.2378 5.2587 7.9353 7.9938 8.2659 8.2906 8.5505 8.6749 10.5162 10.7273 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1542 ( 2899 PWs) bands (ev): -56.0129 -56.0129 -30.2705 -30.2687 -22.5218 -22.5143 -22.4648 -22.4637 -3.6233 -3.5709 1.9790 2.0053 3.9139 3.9308 4.3666 4.4083 4.4801 4.5056 4.5842 4.6866 4.7623 4.7852 4.9448 4.9607 5.2554 5.2936 5.3493 5.4042 7.8323 7.8450 8.1670 8.2799 8.4876 8.5693 10.3171 10.4412 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3084 ( 2898 PWs) bands (ev): -56.0129 -56.0129 -30.2705 -30.2687 -22.5219 -22.5143 -22.4648 -22.4637 -3.5854 -3.5306 1.5755 1.6099 4.0341 4.1108 4.2422 4.3354 4.4870 4.4911 4.5946 4.6137 4.7679 4.7813 5.0502 5.0773 5.3667 5.3811 6.1979 6.2288 7.5575 7.7270 8.0548 8.1924 8.2084 8.2983 10.2600 10.2883 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 2896 PWs) bands (ev): -56.0117 -56.0117 -30.2784 -30.2762 -22.5388 -22.5268 -22.4919 -22.4879 -3.2568 -3.1858 3.0477 3.0596 3.4235 3.4552 4.3007 4.3112 4.4044 4.4508 4.5159 4.5991 4.6238 4.6737 4.8362 4.8513 5.0018 5.0344 5.3445 5.3806 7.4223 7.4292 8.1009 8.2669 8.5179 8.6933 10.3657 10.6074 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1542 ( 2915 PWs) bands (ev): -56.0117 -56.0117 -30.2785 -30.2764 -22.5390 -22.5269 -22.4921 -22.4881 -3.2300 -3.1579 2.4802 2.4986 3.4925 3.5485 4.3467 4.3485 4.4785 4.4950 4.5641 4.6308 4.7895 4.8344 4.9260 4.9350 5.2969 5.3478 5.4533 5.5190 7.4093 7.4196 8.0618 8.2275 8.4686 8.6350 10.2312 10.4690 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3084 ( 2926 PWs) bands (ev): -56.0117 -56.0117 -30.2787 -30.2765 -22.5391 -22.5271 -22.4922 -22.4881 -3.2043 -3.1290 2.1813 2.2154 3.4526 3.5183 4.3385 4.3418 4.5253 4.5648 4.5790 4.6150 4.7754 4.8384 4.8909 4.9195 5.3087 5.3244 6.2393 6.3084 7.2672 7.4240 7.7829 7.7854 8.4646 8.6134 10.4986 10.5079 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2930 PWs) bands (ev): -56.0107 -56.0107 -30.2843 -30.2833 -22.5580 -22.5531 -22.5004 -22.4991 -2.8668 -2.8313 2.6983 2.7099 3.7303 3.7423 4.3122 4.3334 4.3547 4.4118 4.5085 4.5364 4.7223 4.7751 4.9103 4.9132 5.3931 5.3986 5.5055 5.5177 7.1821 7.2365 7.6069 7.6370 9.2012 9.3458 10.1372 10.1374 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1542 ( 2916 PWs) bands (ev): -56.0107 -56.0107 -30.2841 -30.2832 -22.5578 -22.5530 -22.5004 -22.4991 -2.8499 -2.8156 2.5862 2.5951 3.4152 3.4269 4.3527 4.3601 4.4473 4.4740 4.5406 4.5828 4.9026 4.9055 5.1220 5.1247 5.2949 5.3393 5.7058 5.7406 7.2192 7.3083 7.4140 7.5250 9.2130 9.3494 9.9158 9.9563 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3084 ( 2912 PWs) bands (ev): -56.0107 -56.0107 -30.2841 -30.2832 -22.5578 -22.5530 -22.5004 -22.4991 -2.8355 -2.7984 2.5094 2.5121 3.2097 3.2598 4.3787 4.3835 4.5394 4.5625 4.6304 4.6578 4.8871 4.9038 5.1100 5.1346 5.2095 5.2246 6.0456 6.0838 7.1691 7.2524 7.4076 7.4249 9.2937 9.3888 9.8491 9.8862 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2900 PWs) bands (ev): -56.0120 -56.0120 -30.2763 -30.2740 -22.5319 -22.5199 -22.4881 -22.4834 -3.3780 -3.3048 3.1241 3.1603 3.3304 3.3584 4.2659 4.3214 4.4138 4.4869 4.5116 4.5900 4.6570 4.7022 4.7824 4.7928 4.8624 4.9090 5.3364 5.4376 7.5024 7.5585 8.2451 8.3844 8.4336 8.6371 10.3534 10.4923 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1542 ( 2915 PWs) bands (ev): -56.0120 -56.0120 -30.2765 -30.2741 -22.5320 -22.5200 -22.4882 -22.4835 -3.3488 -3.2734 2.3875 2.4244 3.6116 3.6547 4.3162 4.3613 4.4410 4.5105 4.5618 4.6478 4.7363 4.8046 4.8426 4.8988 5.1129 5.1900 5.6323 5.7285 7.4059 7.4598 7.9972 8.1518 8.4832 8.6180 10.4122 10.5909 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.3084 ( 2936 PWs) bands (ev): -56.0120 -56.0120 -30.2767 -30.2743 -22.5322 -22.5202 -22.4883 -22.4837 -3.3187 -3.2410 2.0137 2.0579 3.6688 3.7239 4.3031 4.3245 4.4945 4.5136 4.5595 4.5987 4.7558 4.8096 4.8806 4.9537 5.2206 5.3053 6.4210 6.4769 7.2747 7.3502 7.6949 7.7795 8.5166 8.6037 10.4543 10.5000 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 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 2927 PWs) bands (ev): -56.0109 -56.0109 -30.2835 -30.2813 -22.5485 -22.5394 -22.5065 -22.5022 -2.9772 -2.9024 3.0090 3.0308 3.6859 3.7202 4.1093 4.1425 4.4025 4.4469 4.5066 4.5789 4.6304 4.7118 4.8343 4.8745 5.0431 5.0871 5.4986 5.6018 7.0598 7.1114 7.9074 7.9762 8.9639 9.1776 10.0642 10.2088 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1542 ( 2929 PWs) bands (ev): -56.0109 -56.0109 -30.2835 -30.2813 -22.5485 -22.5394 -22.5066 -22.5022 -2.9578 -2.8831 2.8064 2.8125 3.3583 3.3919 4.2464 4.3040 4.4209 4.4935 4.5260 4.6044 4.7864 4.8327 4.9329 4.9912 5.0823 5.1625 5.8576 5.9322 7.0471 7.1172 7.7577 7.9396 8.9016 9.0892 10.0444 10.1284 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3084 ( 2916 PWs) bands (ev): -56.0109 -56.0109 -30.2834 -30.2811 -22.5484 -22.5393 -22.5065 -22.5021 -2.9394 -2.8633 2.6212 2.6368 3.2236 3.2751 4.3261 4.3735 4.4620 4.5120 4.5507 4.6499 4.7189 4.7810 4.9066 5.0246 5.1135 5.2199 6.3999 6.4496 7.0480 7.0956 7.5850 7.7086 8.9584 9.1334 9.9621 10.0638 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 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 2940 PWs) bands (ev): -56.0104 -56.0104 -30.2865 -30.2847 -22.5573 -22.5528 -22.5110 -22.5079 -2.7758 -2.7131 2.8128 2.8721 3.8094 3.8334 4.1724 4.2127 4.3908 4.4059 4.4879 4.5377 4.7757 4.7917 4.8839 4.9403 5.0827 5.1404 5.6545 5.6689 7.0487 7.1350 7.6054 7.6728 9.2570 9.3494 9.7035 9.8708 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1542 ( 2927 PWs) bands (ev): -56.0104 -56.0104 -30.2864 -30.2845 -22.5572 -22.5528 -22.5109 -22.5078 -2.7620 -2.7006 2.7612 2.8131 3.4389 3.4797 4.2360 4.2489 4.4166 4.4548 4.5392 4.5829 4.8311 4.8898 4.9879 5.0408 5.1890 5.2174 5.9366 5.9651 6.9445 7.0837 7.5334 7.5941 9.2712 9.3738 9.5722 9.7575 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.3084 ( 2928 PWs) bands (ev): -56.0104 -56.0104 -30.2864 -30.2845 -22.5572 -22.5528 -22.5109 -22.5078 -2.7479 -2.6879 2.6822 2.7201 3.2716 3.2895 4.3031 4.3630 4.4148 4.4934 4.5193 4.6345 4.8389 4.8768 4.9449 5.0538 5.2859 5.3071 6.1824 6.2395 7.0847 7.1334 7.3913 7.5128 9.3107 9.3660 9.4924 9.5935 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 2930 PWs) bands (ev): -56.0103 -56.0103 -30.2876 -30.2849 -22.5509 -22.5415 -22.5228 -22.5219 -2.7481 -2.6554 3.1956 3.2729 3.7917 3.8189 3.8920 3.9354 4.4099 4.4491 4.5033 4.5759 4.6796 4.7676 4.8131 4.8604 4.9438 4.9844 5.7032 5.7503 6.7268 6.7605 8.0020 8.0227 8.9692 9.1355 9.7493 9.8178 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1542 ( 2931 PWs) bands (ev): -56.0103 -56.0103 -30.2876 -30.2849 -22.5509 -22.5415 -22.5228 -22.5219 -2.7347 -2.6439 3.1931 3.2704 3.3765 3.4203 3.8368 3.9108 4.4368 4.4916 4.5607 4.5736 4.7009 4.8320 4.9008 4.9141 5.1882 5.2167 6.1280 6.1846 6.6369 6.7117 7.9174 8.0010 9.0748 9.1301 9.3756 9.4949 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 0.0203 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.3084 ( 2928 PWs) bands (ev): -56.0103 -56.0103 -30.2876 -30.2848 -22.5508 -22.5414 -22.5228 -22.5219 -2.7212 -2.6322 3.0558 3.1305 3.2244 3.2956 3.8457 3.9491 4.4206 4.4607 4.5571 4.6590 4.7563 4.8078 4.8986 5.0308 5.2653 5.3016 6.4605 6.5409 6.8180 6.9362 7.7505 7.8505 8.9010 8.9428 9.4814 9.6141 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 0.9999 0.9598 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1650 0.1542 ( 2899 PWs) bands (ev): -56.0129 -56.0129 -30.2705 -30.2687 -22.5218 -22.5143 -22.4648 -22.4637 -3.6237 -3.5708 1.9859 2.0171 3.8924 3.9140 4.3584 4.3820 4.4984 4.5179 4.5942 4.6581 4.7741 4.7945 4.9108 4.9507 5.2655 5.3042 5.3847 5.4222 7.8715 7.8915 8.1766 8.2216 8.3819 8.4278 10.5389 10.6396 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3299 0.1542 ( 2915 PWs) bands (ev): -56.0117 -56.0117 -30.2785 -30.2764 -22.5390 -22.5269 -22.4921 -22.4881 -3.2319 -3.1577 2.5672 2.5973 3.3731 3.4294 4.3327 4.3473 4.4839 4.5150 4.5966 4.6159 4.7323 4.8100 4.8463 4.8619 5.3198 5.3256 5.6320 5.6995 7.2452 7.3347 7.8658 7.9374 8.5260 8.6717 10.9142 10.9364 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4949 0.1542 ( 2916 PWs) bands (ev): -56.0107 -56.0107 -30.2841 -30.2832 -22.5579 -22.5530 -22.5004 -22.4991 -2.8526 -2.8144 2.6535 2.6600 3.3278 3.3922 4.3535 4.3685 4.4525 4.4715 4.5677 4.5758 4.8899 4.9080 5.0078 5.0295 5.2975 5.3083 5.8061 5.8687 7.0108 7.1955 7.4413 7.4553 9.2984 9.4056 10.1966 10.2070 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.4124 0.1542 ( 2929 PWs) bands (ev): -56.0109 -56.0109 -30.2835 -30.2813 -22.5485 -22.5394 -22.5066 -22.5022 -2.9591 -2.8830 2.9168 2.9388 3.2099 3.2892 4.2297 4.3060 4.4079 4.4820 4.5829 4.6194 4.7149 4.7972 4.9205 4.9507 5.1164 5.1843 5.9412 6.0540 6.8513 6.9580 7.7325 7.8605 9.0216 9.2052 10.1397 10.3171 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.5841 ev ! total energy = -261.92121736 Ry Harris-Foulkes estimate = -261.92121736 Ry estimated scf accuracy < 8.2E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -102.01887238 Ry hartree contribution = 68.55973603 Ry xc contribution = -90.18082101 Ry ewald contribution = -138.28124853 Ry smearing contrib. (-TS) = -0.00001147 Ry convergence has been achieved in 12 iterations Writing output data file HfCuP.save init_run : 2.19s CPU 1.18s WALL ( 1 calls) electrons : 53.74s CPU 28.10s WALL ( 1 calls) Called by init_run: wfcinit : 1.18s CPU 0.63s WALL ( 1 calls) potinit : 0.11s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 41.84s CPU 21.85s WALL ( 13 calls) sum_band : 9.18s CPU 4.81s WALL ( 13 calls) v_of_rho : 0.08s CPU 0.04s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.08s CPU 0.04s WALL ( 13 calls) newd : 2.66s CPU 1.39s WALL ( 13 calls) mix_rho : 0.10s CPU 0.06s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.10s WALL ( 756 calls) cegterg : 39.83s CPU 20.83s WALL ( 364 calls) Called by sum_band: sum_band:bec : 3.69s CPU 1.87s WALL ( 364 calls) addusdens : 1.16s CPU 0.60s WALL ( 13 calls) Called by *egterg: h_psi : 21.35s CPU 11.45s WALL ( 1406 calls) s_psi : 1.93s CPU 0.92s WALL ( 1406 calls) g_psi : 0.05s CPU 0.02s WALL ( 1014 calls) cdiaghg : 14.22s CPU 7.25s WALL ( 1350 calls) cegterg:over : 1.02s CPU 0.55s WALL ( 1014 calls) cegterg:upda : 0.95s CPU 0.48s WALL ( 1014 calls) cegterg:last : 0.40s CPU 0.19s WALL ( 364 calls) cdiaghg:chol : 0.79s CPU 0.39s WALL ( 1350 calls) cdiaghg:inve : 0.24s CPU 0.13s WALL ( 1350 calls) cdiaghg:para : 0.80s CPU 0.43s WALL ( 2700 calls) Called by h_psi: h_psi:vloc : 17.49s CPU 9.41s WALL ( 1406 calls) h_psi:vnl : 3.80s CPU 2.01s WALL ( 1406 calls) add_vuspsi : 2.38s CPU 1.25s WALL ( 1406 calls) General routines calbec : 1.85s CPU 1.00s WALL ( 1770 calls) fft : 0.37s CPU 0.18s WALL ( 397 calls) ffts : 0.03s CPU 0.02s WALL ( 104 calls) fftw : 19.55s CPU 10.52s WALL ( 161232 calls) interpolate : 0.08s CPU 0.04s WALL ( 104 calls) Parallel routines fft_scatter : 12.04s CPU 6.44s WALL ( 161733 calls) PWSCF : 59.65s CPU 33.68s WALL This run was terminated on: 2:59:58 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=