Program PWSCF v.5.4.0 starts on 12Feb2017 at 3:59:37 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 42 26 7 2132 1034 159 Max 43 27 8 2139 1058 168 Sum 1519 955 271 76809 37793 5775 bravais-lattice index = 14 lattice parameter (alat) = 8.2959 a.u. unit-cell volume = 790.6664 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 321.0000 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)= 8.295897 celldm(2)= 1.000000 celldm(3)= 1.599089 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 1.599089 ) 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 0.625356 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) N 5.00 14.00670 N( 1.00) 6 Sym. Ops. (no inversion) found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 0.1563390), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3126781), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1563390), wk = 0.0306122 k( 6) = ( 0.0000000 0.1649572 -0.3126781), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1563390), wk = 0.0306122 k( 9) = ( 0.0000000 0.3299144 -0.3126781), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1563390), wk = 0.0306122 k( 12) = ( 0.0000000 0.4948717 -0.3126781), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1563390), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3126781), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1563390), wk = 0.0612245 k( 18) = ( 0.1428571 0.4123930 -0.3126781), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1563390), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3126781), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1563390), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3126781), wk = 0.0306122 k( 25) = ( 0.0000000 -0.1649572 0.1563390), wk = 0.0306122 k( 26) = ( 0.0000000 -0.3299144 0.1563390), wk = 0.0306122 k( 27) = ( 0.0000000 -0.4948717 0.1563390), wk = 0.0306122 k( 28) = ( -0.1428571 -0.4123930 0.1563390), 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: 76809 G-vectors FFT dimensions: ( 48, 48, 75) Smooth grid: 37793 G-vectors FFT dimensions: ( 40, 40, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 272, 32) NL pseudopotentials 0.12 Mb ( 136, 56) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 2134) G-vector shells 0.01 Mb ( 1007) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.53 Mb ( 272, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.05 Mb ( 56, 2, 32) Arrays for rho mixing 0.84 Mb ( 6912, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 23.99999, renormalised to 24.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 5.6 secs total energy = -136.08909333 Ry Harris-Foulkes estimate = -137.18994159 Ry estimated scf accuracy < 1.31620662 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-03, avg # of iterations = 2.8 total cpu time spent up to now is 8.5 secs total energy = -135.29439027 Ry Harris-Foulkes estimate = -141.71046915 Ry estimated scf accuracy < 31.08221146 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-03, avg # of iterations = 2.0 total cpu time spent up to now is 11.2 secs total energy = -136.97171902 Ry Harris-Foulkes estimate = -136.97917027 Ry estimated scf accuracy < 0.16354336 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.81E-04, avg # of iterations = 1.0 total cpu time spent up to now is 13.1 secs total energy = -136.97060476 Ry Harris-Foulkes estimate = -136.97396040 Ry estimated scf accuracy < 0.21774091 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.81E-04, avg # of iterations = 1.0 total cpu time spent up to now is 14.9 secs total energy = -136.95614272 Ry Harris-Foulkes estimate = -136.97261676 Ry estimated scf accuracy < 0.12383074 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-04, avg # of iterations = 1.0 total cpu time spent up to now is 16.8 secs total energy = -136.95560053 Ry Harris-Foulkes estimate = -136.96489416 Ry estimated scf accuracy < 0.06244252 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-04, avg # of iterations = 1.0 total cpu time spent up to now is 18.7 secs total energy = -136.95936759 Ry Harris-Foulkes estimate = -136.96072921 Ry estimated scf accuracy < 0.00634032 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-05, avg # of iterations = 1.0 total cpu time spent up to now is 20.6 secs total energy = -136.95977061 Ry Harris-Foulkes estimate = -136.96088234 Ry estimated scf accuracy < 0.00724125 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-05, avg # of iterations = 1.0 total cpu time spent up to now is 22.4 secs total energy = -136.96047518 Ry Harris-Foulkes estimate = -136.96044569 Ry estimated scf accuracy < 0.00051192 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-06, avg # of iterations = 1.0 total cpu time spent up to now is 24.3 secs total energy = -136.96034653 Ry Harris-Foulkes estimate = -136.96048415 Ry estimated scf accuracy < 0.00111888 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-06, avg # of iterations = 1.0 total cpu time spent up to now is 26.2 secs total energy = -136.96041580 Ry Harris-Foulkes estimate = -136.96041602 Ry estimated scf accuracy < 0.00000261 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-08, avg # of iterations = 1.1 total cpu time spent up to now is 28.1 secs total energy = -136.96041591 Ry Harris-Foulkes estimate = -136.96041596 Ry estimated scf accuracy < 0.00000035 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-09, avg # of iterations = 2.0 total cpu time spent up to now is 30.2 secs total energy = -136.96041595 Ry Harris-Foulkes estimate = -136.96041595 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-11, avg # of iterations = 1.0 total cpu time spent up to now is 32.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4709 PWs) bands (ev): -25.1137 -25.1137 -25.0957 -25.0957 -16.7789 -16.7789 -16.7633 -16.7633 -6.7818 -6.7818 -6.6517 -6.6517 -6.6194 -6.6194 -6.5592 -6.5592 -6.4925 -6.4925 -6.4678 -6.4678 -4.9227 -4.9227 -4.9026 -4.9026 -4.8902 -4.8902 -4.8694 -4.8694 -4.7767 -4.7767 -4.7568 -4.7568 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 0.7757 0.7757 0.4409 0.4409 0.2410 0.2410 0.0646 0.0646 0.0001 0.0001 0.0000 0.0000 k = 0.0000 0.0000 0.1563 ( 4764 PWs) bands (ev): -25.1111 -25.1111 -25.0984 -25.0984 -16.7769 -16.7769 -16.7658 -16.7658 -6.7351 -6.7351 -6.6299 -6.6299 -6.5986 -6.5986 -6.5775 -6.5775 -6.5152 -6.5152 -6.4916 -6.4916 -4.9113 -4.9113 -4.9111 -4.9111 -4.8884 -4.8884 -4.8799 -4.8799 -4.7964 -4.7964 -4.7770 -4.7770 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 0.5992 0.5992 0.5958 0.5958 0.2184 0.2184 0.1294 0.1294 0.0003 0.0003 0.0001 0.0001 k = 0.0000 0.0000-0.3127 ( 4710 PWs) bands (ev): -25.1047 -25.1047 -25.1047 -25.1047 -16.7715 -16.7715 -16.7715 -16.7715 -6.6415 -6.6415 -6.6414 -6.6414 -6.5734 -6.5734 -6.5734 -6.5734 -6.5465 -6.5465 -6.5465 -6.5465 -4.9327 -4.9327 -4.9327 -4.9327 -4.8451 -4.8451 -4.8451 -4.8451 -4.8271 -4.8271 -4.8271 -4.8271 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 0.8789 0.8789 0.8787 0.8787 0.0114 0.0114 0.0114 0.0114 0.0031 0.0031 0.0031 0.0031 k = 0.0000 0.1650-0.0000 ( 4722 PWs) bands (ev): -25.1110 -25.1110 -25.0946 -25.0946 -16.7801 -16.7801 -16.7659 -16.7659 -6.8826 -6.8559 -6.6771 -6.6715 -6.5915 -6.5759 -6.5425 -6.5274 -6.5086 -6.5078 -6.4819 -6.4783 -4.9820 -4.9768 -4.9483 -4.9482 -4.8865 -4.8863 -4.8480 -4.8478 -4.7392 -4.7388 -4.7033 -4.7033 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 0.9963 0.9946 0.9579 0.9577 0.1947 0.1928 0.0141 0.0139 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1563 ( 4722 PWs) bands (ev): -25.1086 -25.1086 -25.0970 -25.0970 -16.7782 -16.7782 -16.7682 -16.7682 -6.8310 -6.8035 -6.6555 -6.6495 -6.6094 -6.6033 -6.5425 -6.5348 -6.5303 -6.5107 -6.4963 -6.4902 -4.9972 -4.9921 -4.9730 -4.9718 -4.8636 -4.8636 -4.8300 -4.8299 -4.7596 -4.7593 -4.7254 -4.7253 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 0.9988 0.9982 0.9929 0.9923 0.0431 0.0430 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3127 ( 4734 PWs) bands (ev): -25.1028 -25.1028 -25.1028 -25.1028 -16.7734 -16.7734 -16.7734 -16.7734 -6.7137 -6.7137 -6.6869 -6.6868 -6.6013 -6.6013 -6.5918 -6.5917 -6.5164 -6.5164 -6.4959 -6.4959 -5.0066 -5.0066 -5.0031 -5.0031 -4.8105 -4.8104 -4.8102 -4.8102 -4.7783 -4.7783 -4.7783 -4.7783 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 0.9994 0.9994 0.9992 0.9992 0.0009 0.0009 0.0009 0.0009 0.0001 0.0001 0.0001 0.0001 k = 0.0000 0.3299-0.0000 ( 4714 PWs) bands (ev): -25.1046 -25.1046 -25.0924 -25.0924 -16.7824 -16.7823 -16.7720 -16.7719 -6.9621 -6.9388 -6.7490 -6.7463 -6.6612 -6.6398 -6.5685 -6.5623 -6.5021 -6.4867 -6.4429 -6.4154 -5.0978 -5.0925 -5.0058 -5.0043 -4.8340 -4.8337 -4.7994 -4.7990 -4.6765 -4.6763 -4.6401 -4.6393 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 0.9994 0.9993 0.0051 0.0050 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1563 ( 4728 PWs) bands (ev): -25.1028 -25.1028 -25.0942 -25.0942 -16.7811 -16.7811 -16.7737 -16.7737 -6.9049 -6.8813 -6.7247 -6.7219 -6.6612 -6.6576 -6.5920 -6.5919 -6.5141 -6.5123 -6.4567 -6.4303 -5.1015 -5.0965 -5.0368 -5.0348 -4.8086 -4.8084 -4.7747 -4.7747 -4.6977 -4.6976 -4.6627 -4.6620 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 0.9999 0.9999 0.0008 0.0008 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3127 ( 4714 PWs) bands (ev): -25.0985 -25.0985 -25.0985 -25.0985 -16.7776 -16.7776 -16.7776 -16.7776 -6.7713 -6.7712 -6.7492 -6.7491 -6.6621 -6.6621 -6.6568 -6.6568 -6.4962 -6.4962 -6.4754 -6.4754 -5.0865 -5.0865 -5.0828 -5.0828 -4.7513 -4.7513 -4.7511 -4.7511 -4.7178 -4.7178 -4.7173 -4.7173 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 0.4949-0.0000 ( 4724 PWs) bands (ev): -25.0986 -25.0986 -25.0916 -25.0916 -16.7837 -16.7837 -16.7773 -16.7773 -6.9824 -6.9715 -6.8033 -6.8020 -6.7279 -6.7172 -6.6085 -6.6067 -6.5015 -6.4928 -6.3993 -6.3868 -5.1628 -5.1608 -5.0309 -5.0298 -4.7938 -4.7936 -4.7615 -4.7612 -4.6300 -4.6299 -4.6053 -4.6047 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 0.9999 0.9999 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1563 ( 4715 PWs) bands (ev): -25.0976 -25.0976 -25.0926 -25.0926 -16.7830 -16.7830 -16.7785 -16.7785 -6.9239 -6.9130 -6.7771 -6.7758 -6.7111 -6.7053 -6.6368 -6.6360 -6.5336 -6.5295 -6.4314 -6.4193 -5.1554 -5.1534 -5.0613 -5.0603 -4.7673 -4.7671 -4.7375 -4.7375 -4.6519 -4.6518 -4.6275 -4.6271 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 0.4949-0.3127 ( 4724 PWs) bands (ev): -25.0951 -25.0951 -25.0951 -25.0951 -16.7810 -16.7810 -16.7810 -16.7810 -6.7896 -6.7896 -6.7801 -6.7801 -6.7083 -6.7083 -6.7061 -6.7061 -6.5088 -6.5088 -6.4999 -6.4998 -5.1198 -5.1198 -5.1183 -5.1183 -4.7075 -4.7075 -4.7074 -4.7074 -4.6816 -4.6816 -4.6813 -4.6813 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 = 0.1429 0.2474-0.0000 ( 4739 PWs) bands (ev): -25.1065 -25.1065 -25.0930 -25.0930 -16.7818 -16.7817 -16.7702 -16.7702 -6.9385 -6.9122 -6.7575 -6.7554 -6.6282 -6.6171 -6.5650 -6.5618 -6.4906 -6.4676 -6.4472 -6.4226 -5.0672 -5.0577 -4.9980 -4.9959 -4.8499 -4.8491 -4.8152 -4.8148 -4.6875 -4.6873 -4.6589 -4.6579 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 0.9989 0.9987 0.0162 0.0153 0.0013 0.0012 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1563 ( 4717 PWs) bands (ev): -25.1045 -25.1045 -25.0949 -25.0949 -16.7803 -16.7803 -16.7722 -16.7722 -6.8825 -6.8557 -6.7317 -6.7303 -6.6429 -6.6355 -6.5912 -6.5906 -6.4953 -6.4903 -6.4554 -6.4308 -5.0752 -5.0669 -5.0248 -5.0248 -4.8250 -4.8242 -4.7935 -4.7935 -4.7080 -4.7077 -4.6806 -4.6796 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 0.9998 0.9998 0.0026 0.0025 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.3127 ( 4730 PWs) bands (ev): -25.0997 -25.0997 -25.0997 -25.0997 -16.7765 -16.7765 -16.7765 -16.7764 -6.7535 -6.7535 -6.7279 -6.7279 -6.6721 -6.6720 -6.6522 -6.6522 -6.4866 -6.4866 -6.4576 -6.4576 -5.0700 -5.0700 -5.0629 -5.0629 -4.7764 -4.7764 -4.7673 -4.7673 -4.7319 -4.7319 -4.7260 -4.7260 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 4717 PWs) bands (ev): -25.1001 -25.1001 -25.0916 -25.0916 -16.7834 -16.7833 -16.7761 -16.7761 -6.9603 -6.9399 -6.8530 -6.8438 -6.7052 -6.6939 -6.6428 -6.6373 -6.4634 -6.4368 -6.3778 -6.3541 -5.1394 -5.1307 -5.0418 -5.0397 -4.8101 -4.8029 -4.7674 -4.7612 -4.6395 -4.6383 -4.6219 -4.6209 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 0.9999 0.0009 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1563 ( 4721 PWs) bands (ev): -25.0988 -25.0988 -25.0928 -25.0928 -16.7826 -16.7825 -16.7774 -16.7774 -6.9052 -6.8847 -6.8234 -6.8108 -6.6980 -6.6952 -6.6659 -6.6634 -6.4889 -6.4734 -6.4065 -6.3839 -5.1360 -5.1286 -5.0645 -5.0631 -4.7830 -4.7769 -4.7499 -4.7449 -4.6604 -4.6584 -4.6433 -4.6415 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3127 ( 4722 PWs) bands (ev): -25.0958 -25.0958 -25.0958 -25.0958 -16.7802 -16.7802 -16.7802 -16.7802 -6.7921 -6.7921 -6.7654 -6.7654 -6.7377 -6.7377 -6.7194 -6.7194 -6.4793 -6.4793 -6.4510 -6.4510 -5.1128 -5.1128 -5.1042 -5.1042 -4.7302 -4.7302 -4.7233 -4.7233 -4.6890 -4.6889 -4.6841 -4.6841 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 = 0.1429 0.5774-0.0000 ( 4700 PWs) bands (ev): -25.0965 -25.0965 -25.0917 -25.0917 -16.7836 -16.7835 -16.7791 -16.7791 -6.9714 -6.9611 -6.8683 -6.8433 -6.7584 -6.7524 -6.6786 -6.6713 -6.4446 -6.4189 -6.3557 -6.3454 -5.1647 -5.1590 -5.0535 -5.0520 -4.7942 -4.7837 -4.7401 -4.7305 -4.6315 -4.6314 -4.6013 -4.6011 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 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1563 ( 4720 PWs) bands (ev): -25.0958 -25.0958 -25.0924 -25.0924 -16.7832 -16.7832 -16.7800 -16.7800 -6.9236 -6.9104 -6.8345 -6.8064 -6.7381 -6.7333 -6.7041 -6.6998 -6.4805 -6.4611 -6.3952 -6.3850 -5.1550 -5.1505 -5.0740 -5.0732 -4.7662 -4.7570 -4.7245 -4.7158 -4.6522 -4.6510 -4.6238 -4.6225 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 = 0.1429 0.5774-0.3127 ( 4730 PWs) bands (ev): -25.0941 -25.0941 -25.0941 -25.0941 -16.7819 -16.7819 -16.7818 -16.7818 -6.8271 -6.8270 -6.7968 -6.7968 -6.7441 -6.7441 -6.7206 -6.7206 -6.4872 -6.4872 -6.4616 -6.4616 -5.1235 -5.1235 -5.1150 -5.1150 -4.7060 -4.7060 -4.7001 -4.7001 -4.6778 -4.6778 -4.6717 -4.6717 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 = 0.2857 0.4949-0.0000 ( 4685 PWs) bands (ev): -25.0953 -25.0953 -25.0920 -25.0920 -16.7832 -16.7831 -16.7803 -16.7802 -6.9634 -6.9583 -6.8932 -6.8717 -6.7860 -6.7744 -6.7182 -6.7171 -6.3978 -6.3604 -6.3306 -6.3147 -5.1439 -5.1328 -5.0914 -5.0857 -4.7841 -4.7818 -4.7123 -4.7119 -4.6513 -4.6490 -4.6010 -4.6009 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1563 ( 4710 PWs) bands (ev): -25.0949 -25.0949 -25.0925 -25.0925 -16.7830 -16.7830 -16.7809 -16.7809 -6.9309 -6.9266 -6.8412 -6.8206 -6.7642 -6.7631 -6.7397 -6.7332 -6.4369 -6.4070 -6.3732 -6.3591 -5.1374 -5.1287 -5.0968 -5.0935 -4.7560 -4.7534 -4.7102 -4.7101 -4.6650 -4.6622 -4.6244 -4.6238 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 = 0.2857 0.4949-0.3127 ( 4710 PWs) bands (ev): -25.0937 -25.0937 -25.0937 -25.0937 -16.7822 -16.7822 -16.7822 -16.7822 -6.8621 -6.8621 -6.8310 -6.8310 -6.7391 -6.7391 -6.7256 -6.7255 -6.4628 -6.4628 -6.4322 -6.4322 -5.1210 -5.1210 -5.1089 -5.1089 -4.7057 -4.7057 -4.7005 -4.7005 -4.6795 -4.6795 -4.6727 -4.6727 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 = 0.0000-0.1650 0.1563 ( 4722 PWs) bands (ev): -25.1086 -25.1086 -25.0970 -25.0970 -16.7782 -16.7782 -16.7682 -16.7682 -6.8310 -6.8035 -6.6555 -6.6495 -6.6094 -6.6033 -6.5424 -6.5348 -6.5303 -6.5107 -6.4963 -6.4902 -4.9972 -4.9921 -4.9730 -4.9718 -4.8636 -4.8636 -4.8300 -4.8299 -4.7596 -4.7593 -4.7254 -4.7253 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 0.9988 0.9982 0.9929 0.9923 0.0431 0.0430 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3299 0.1563 ( 4728 PWs) bands (ev): -25.1028 -25.1028 -25.0942 -25.0942 -16.7811 -16.7811 -16.7737 -16.7737 -6.9049 -6.8813 -6.7247 -6.7219 -6.6612 -6.6576 -6.5920 -6.5919 -6.5141 -6.5123 -6.4567 -6.4303 -5.1015 -5.0965 -5.0368 -5.0348 -4.8086 -4.8084 -4.7747 -4.7747 -4.6977 -4.6976 -4.6627 -4.6620 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 0.9999 0.9999 0.0008 0.0008 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4949 0.1563 ( 4715 PWs) bands (ev): -25.0976 -25.0976 -25.0926 -25.0926 -16.7830 -16.7830 -16.7785 -16.7785 -6.9239 -6.9130 -6.7771 -6.7758 -6.7111 -6.7053 -6.6368 -6.6360 -6.5336 -6.5295 -6.4314 -6.4193 -5.1554 -5.1534 -5.0613 -5.0603 -4.7673 -4.7671 -4.7375 -4.7375 -4.6519 -4.6518 -4.6275 -4.6271 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 =-0.1429-0.4124 0.1563 ( 4721 PWs) bands (ev): -25.0988 -25.0988 -25.0928 -25.0928 -16.7826 -16.7825 -16.7774 -16.7774 -6.9052 -6.8847 -6.8234 -6.8108 -6.6980 -6.6952 -6.6659 -6.6634 -6.4889 -6.4734 -6.4065 -6.3839 -5.1360 -5.1286 -5.0645 -5.0631 -4.7830 -4.7769 -4.7499 -4.7449 -4.6604 -4.6584 -4.6433 -4.6415 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -4.9058 ev ! total energy = -136.96041595 Ry Harris-Foulkes estimate = -136.96041595 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -96.62287584 Ry hartree contribution = 56.04531920 Ry xc contribution = -28.62030036 Ry ewald contribution = -67.76238860 Ry smearing contrib. (-TS) = -0.00017035 Ry convergence has been achieved in 14 iterations Writing output data file NF.save init_run : 1.93s CPU 1.03s WALL ( 1 calls) electrons : 54.22s CPU 28.32s WALL ( 1 calls) Called by init_run: wfcinit : 1.36s CPU 0.70s WALL ( 1 calls) potinit : 0.14s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 43.57s CPU 22.74s WALL ( 14 calls) sum_band : 9.99s CPU 5.21s WALL ( 14 calls) v_of_rho : 0.14s CPU 0.07s WALL ( 15 calls) v_h : 0.00s CPU 0.01s WALL ( 15 calls) v_xc : 0.14s CPU 0.07s WALL ( 15 calls) newd : 0.31s CPU 0.16s WALL ( 15 calls) mix_rho : 0.10s CPU 0.05s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.07s WALL ( 812 calls) cegterg : 42.68s CPU 22.26s WALL ( 392 calls) Called by sum_band: sum_band:bec : 0.38s CPU 0.19s WALL ( 392 calls) addusdens : 0.27s CPU 0.14s WALL ( 14 calls) Called by *egterg: h_psi : 33.71s CPU 17.69s WALL ( 919 calls) s_psi : 0.54s CPU 0.30s WALL ( 919 calls) g_psi : 0.05s CPU 0.03s WALL ( 499 calls) cdiaghg : 6.52s CPU 3.33s WALL ( 891 calls) cegterg:over : 0.91s CPU 0.45s WALL ( 499 calls) cegterg:upda : 0.75s CPU 0.37s WALL ( 499 calls) cegterg:last : 0.42s CPU 0.21s WALL ( 392 calls) cdiaghg:chol : 0.40s CPU 0.21s WALL ( 891 calls) cdiaghg:inve : 0.10s CPU 0.05s WALL ( 891 calls) cdiaghg:para : 0.42s CPU 0.20s WALL ( 1782 calls) Called by h_psi: h_psi:vloc : 32.08s CPU 16.82s WALL ( 919 calls) h_psi:vnl : 1.57s CPU 0.83s WALL ( 919 calls) add_vuspsi : 0.74s CPU 0.38s WALL ( 919 calls) General routines calbec : 1.18s CPU 0.63s WALL ( 1311 calls) fft : 0.35s CPU 0.18s WALL ( 449 calls) ffts : 0.08s CPU 0.03s WALL ( 116 calls) fftw : 38.22s CPU 20.08s WALL ( 136388 calls) interpolate : 0.15s CPU 0.07s WALL ( 116 calls) Parallel routines fft_scatter : 17.36s CPU 9.12s WALL ( 136953 calls) PWSCF : 57.99s CPU 33.67s WALL This run was terminated on: 4: 0:11 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=