Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:41: 7 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 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 49 28 8 2265 972 156 Max 50 29 9 2272 1003 163 Sum 1793 1041 301 81691 35659 5711 bravais-lattice index = 14 lattice parameter (alat) = 8.4183 a.u. unit-cell volume = 843.7002 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 12.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 46.0000 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)= 8.418300 celldm(2)= 1.000000 celldm(3)= 1.414214 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 1.414214 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.707107 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 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 Cl 7.00 35.45300 Cl( 1.00) N 5.00 14.00670 N( 1.00) 8 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 = 2 180 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 90 deg rotation - cart. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 90 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 5) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 6) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 7) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 8) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_4v (4mm) there are 7 classes and 2 irreducible representations the character table: E -E 2C4 -2C4 C2 2s_v 2s_d -C2 -2s_v -2s_d G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 G_7 2.00 -2.00 -1.41 1.41 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 2C4 3 4 90 deg rotation - cart. axis [0,0,-1] -2C4 -3 -4 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 5 -5 6 -6 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 7 -7 -8 8 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1767767), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3535534), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1767767), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 -0.3535534), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.1767767), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.3535534), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 11) = ( 0.0000000 -0.5000000 0.1767767), wk = 0.0277778 k( 12) = ( 0.0000000 -0.5000000 -0.3535534), wk = 0.0138889 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0277778 k( 14) = ( 0.1666667 0.1666667 0.1767767), wk = 0.0555556 k( 15) = ( 0.1666667 0.1666667 -0.3535534), wk = 0.0277778 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 17) = ( 0.1666667 0.3333333 0.1767767), wk = 0.1111111 k( 18) = ( 0.1666667 0.3333333 -0.3535534), wk = 0.0555556 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 -0.5000000 0.1767767), wk = 0.0555556 k( 21) = ( 0.1666667 -0.5000000 -0.3535534), wk = 0.0277778 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0277778 k( 23) = ( 0.3333333 0.3333333 0.1767767), wk = 0.0555556 k( 24) = ( 0.3333333 0.3333333 -0.3535534), wk = 0.0277778 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 0.1767767), wk = 0.0555556 k( 27) = ( 0.3333333 -0.5000000 -0.3535534), wk = 0.0277778 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.1767767), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.3535534), wk = 0.0069444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0277778 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0277778 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0555556 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0277778 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.1111111 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0555556 k( 21) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 22) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0277778 k( 23) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 24) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0277778 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0555556 k( 27) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 28) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 Dense grid: 81691 G-vectors FFT dimensions: ( 50, 50, 72) Smooth grid: 35659 G-vectors FFT dimensions: ( 40, 40, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 256, 20) NL pseudopotentials 0.09 Mb ( 128, 48) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.02 Mb ( 2266) G-vector shells 0.00 Mb ( 653) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.31 Mb ( 256, 80) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.03 Mb ( 48, 2, 20) Arrays for rho mixing 0.61 Mb ( 5000, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 11.99999, renormalised to 12.00000 Starting wfc are 16 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 2.4 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 total cpu time spent up to now is 5.0 secs total energy = -54.08144728 Ry Harris-Foulkes estimate = -54.45723918 Ry estimated scf accuracy < 0.45649168 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-03, avg # of iterations = 2.4 total cpu time spent up to now is 6.9 secs total energy = -54.23042930 Ry Harris-Foulkes estimate = -56.52319999 Ry estimated scf accuracy < 11.43583876 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-03, avg # of iterations = 2.0 total cpu time spent up to now is 8.7 secs total energy = -54.37806445 Ry Harris-Foulkes estimate = -54.44831442 Ry estimated scf accuracy < 1.33570170 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-03, avg # of iterations = 1.0 total cpu time spent up to now is 10.2 secs total energy = -54.41333058 Ry Harris-Foulkes estimate = -54.41888196 Ry estimated scf accuracy < 0.03395789 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-04, avg # of iterations = 2.2 total cpu time spent up to now is 11.8 secs total energy = -54.41838141 Ry Harris-Foulkes estimate = -54.42361123 Ry estimated scf accuracy < 0.25258436 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-04, avg # of iterations = 1.0 total cpu time spent up to now is 13.3 secs total energy = -54.41833782 Ry Harris-Foulkes estimate = -54.41950086 Ry estimated scf accuracy < 0.08236587 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-04, avg # of iterations = 1.0 total cpu time spent up to now is 14.7 secs total energy = -54.41434507 Ry Harris-Foulkes estimate = -54.41858511 Ry estimated scf accuracy < 0.04986437 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-04, avg # of iterations = 1.0 total cpu time spent up to now is 16.1 secs total energy = -54.41680517 Ry Harris-Foulkes estimate = -54.41755799 Ry estimated scf accuracy < 0.01073241 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.94E-05, avg # of iterations = 1.4 total cpu time spent up to now is 17.6 secs total energy = -54.41717436 Ry Harris-Foulkes estimate = -54.41719305 Ry estimated scf accuracy < 0.00008240 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-07, avg # of iterations = 4.7 total cpu time spent up to now is 19.7 secs total energy = -54.41716662 Ry Harris-Foulkes estimate = -54.41720918 Ry estimated scf accuracy < 0.00062478 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-07, avg # of iterations = 1.0 total cpu time spent up to now is 21.1 secs total energy = -54.41718911 Ry Harris-Foulkes estimate = -54.41718941 Ry estimated scf accuracy < 0.00000596 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.96E-08, avg # of iterations = 1.0 total cpu time spent up to now is 22.5 secs total energy = -54.41718916 Ry Harris-Foulkes estimate = -54.41718927 Ry estimated scf accuracy < 0.00000101 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.39E-09, avg # of iterations = 1.0 total cpu time spent up to now is 24.0 secs total energy = -54.41718922 Ry Harris-Foulkes estimate = -54.41718924 Ry estimated scf accuracy < 0.00000033 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-09, avg # of iterations = 1.0 total cpu time spent up to now is 25.4 secs total energy = -54.41718923 Ry Harris-Foulkes estimate = -54.41718923 Ry estimated scf accuracy < 0.00000004 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-10, avg # of iterations = 1.0 total cpu time spent up to now is 26.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4461 PWs) bands (ev): -17.8839 -17.8839 -16.8028 -16.8028 -5.8702 -5.8702 -5.7833 -5.7833 -5.7242 -5.7242 -5.2275 -5.2275 -5.0284 -5.0284 -4.9971 -4.9971 1.2710 1.2710 4.5472 4.5472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1768 ( 4422 PWs) bands (ev): -17.8835 -17.8835 -16.8030 -16.8030 -5.8693 -5.8693 -5.7810 -5.7810 -5.7290 -5.7290 -5.2414 -5.2414 -5.0308 -5.0308 -4.9995 -4.9995 1.5989 1.5989 3.7701 3.7701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3536 ( 4442 PWs) bands (ev): -17.8831 -17.8831 -16.8033 -16.8033 -5.8685 -5.8685 -5.7786 -5.7786 -5.7339 -5.7339 -5.2551 -5.2551 -5.0332 -5.0332 -5.0018 -5.0018 2.2633 2.2633 2.8280 2.8280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 4424 PWs) bands (ev): -17.8724 -17.8724 -16.8065 -16.8065 -5.9533 -5.9063 -5.8153 -5.7679 -5.7317 -5.7208 -5.1945 -5.1889 -5.0658 -5.0602 -5.0359 -5.0358 1.5432 1.5438 4.6793 4.6818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9737 0.9608 0.0029 0.0019 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1768 ( 4436 PWs) bands (ev): -17.8721 -17.8721 -16.8067 -16.8067 -5.9610 -5.9098 -5.8202 -5.7659 -5.7316 -5.7217 -5.2092 -5.2030 -5.0637 -5.0584 -5.0329 -5.0315 1.8473 1.8481 3.9713 3.9714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9909 0.9858 0.0025 0.0017 0.0003 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.3536 ( 4448 PWs) bands (ev): -17.8717 -17.8717 -16.8069 -16.8068 -5.9687 -5.9133 -5.8253 -5.7638 -5.7315 -5.7230 -5.2218 -5.2148 -5.0633 -5.0584 -5.0299 -5.0272 2.4187 2.4211 3.1343 3.1368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9964 0.9940 0.0024 0.0017 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 4446 PWs) bands (ev): -17.8490 -17.8490 -16.8144 -16.8144 -6.0713 -6.0401 -5.8757 -5.8322 -5.6666 -5.6626 -5.1638 -5.1507 -5.1384 -5.1318 -5.0747 -5.0729 2.2707 2.2717 4.4718 4.4744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7948 0.5971 0.3753 0.2696 0.0055 0.0049 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1768 ( 4440 PWs) bands (ev): -17.8488 -17.8488 -16.8144 -16.8144 -6.0812 -6.0471 -5.8892 -5.8425 -5.6658 -5.6619 -5.1632 -5.1533 -5.1386 -5.1332 -5.0633 -5.0590 2.5077 2.5090 4.3957 4.3974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7877 0.6421 0.3783 0.2906 0.0024 0.0018 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.3536 ( 4452 PWs) bands (ev): -17.8486 -17.8486 -16.8144 -16.8144 -6.0909 -6.0541 -5.9026 -5.8527 -5.6651 -5.6612 -5.1618 -5.1542 -5.1385 -5.1337 -5.0537 -5.0474 2.8729 2.8758 3.9147 3.9172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7707 0.6576 0.3760 0.2988 0.0012 0.0007 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 4434 PWs) bands (ev): -17.8370 -17.8370 -16.8186 -16.8186 -6.1066 -6.1066 -5.9162 -5.9162 -5.5991 -5.5991 -5.2061 -5.2061 -5.1427 -5.1427 -5.0649 -5.0649 3.1581 3.1581 3.4929 3.4929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9887 0.9887 0.4510 0.4510 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1768 ( 4452 PWs) bands (ev): -17.8369 -17.8369 -16.8185 -16.8185 -6.1143 -6.1143 -5.9333 -5.9333 -5.5989 -5.5989 -5.2058 -5.2058 -5.1308 -5.1308 -5.0580 -5.0580 3.4155 3.4155 3.4910 3.4910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9884 0.9884 0.2560 0.2560 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.3536 ( 4504 PWs) bands (ev): -17.8367 -17.8367 -16.8184 -16.8184 -6.1218 -6.1218 -5.9499 -5.9499 -5.5987 -5.5987 -5.2055 -5.2055 -5.1196 -5.1196 -5.0513 -5.0513 3.4863 3.4863 3.8424 3.8424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9881 0.9881 0.1306 0.1306 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 4437 PWs) bands (ev): -17.8622 -17.8622 -16.8083 -16.8083 -5.9502 -5.9421 -5.8435 -5.8104 -5.7937 -5.7483 -5.1561 -5.1459 -5.1297 -5.1234 -5.0185 -5.0184 1.7958 1.7967 4.8121 4.8157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6875 0.5101 0.2401 0.1664 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1768 ( 4443 PWs) bands (ev): -17.8620 -17.8620 -16.8084 -16.8084 -5.9516 -5.9397 -5.8530 -5.8215 -5.7992 -5.7502 -5.1619 -5.1571 -5.1158 -5.1149 -5.0217 -5.0215 2.0802 2.0813 4.1813 4.1815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7714 0.7029 0.1023 0.0967 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.3536 ( 4454 PWs) bands (ev): -17.8617 -17.8617 -16.8086 -16.8086 -5.9541 -5.9374 -5.8607 -5.8333 -5.8039 -5.7527 -5.1651 -5.1619 -5.1107 -5.1066 -5.0250 -5.0245 2.5807 2.5838 3.4302 3.4334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8099 0.7711 0.0728 0.0547 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 4441 PWs) bands (ev): -17.8416 -17.8416 -16.8123 -16.8123 -6.0785 -6.0619 -5.9144 -5.8656 -5.7795 -5.7147 -5.2059 -5.2021 -5.0987 -5.0769 -5.0372 -5.0311 2.4821 2.4831 4.6127 4.6151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9884 0.9848 0.0313 0.0065 0.0004 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1768 ( 4448 PWs) bands (ev): -17.8414 -17.8414 -16.8123 -16.8123 -6.0821 -6.0634 -5.9213 -5.8727 -5.7870 -5.7241 -5.1983 -5.1955 -5.0996 -5.0784 -5.0345 -5.0295 2.7111 2.7127 4.5951 4.5981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9800 0.9756 0.0334 0.0072 0.0003 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.3536 ( 4436 PWs) bands (ev): -17.8412 -17.8412 -16.8123 -16.8123 -6.0858 -6.0649 -5.9288 -5.8804 -5.7930 -5.7323 -5.1917 -5.1897 -5.0996 -5.0787 -5.0326 -5.0283 3.0514 3.0546 4.1804 4.1841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9680 0.9631 0.0336 0.0074 0.0003 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 4462 PWs) bands (ev): -17.8310 -17.8310 -16.8145 -16.8145 -6.1367 -6.1299 -5.9744 -5.9318 -5.7223 -5.6455 -5.2473 -5.2344 -5.1011 -5.0701 -5.0337 -5.0233 3.3653 3.3658 3.6241 3.6242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9986 0.0371 0.0039 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1768 ( 4446 PWs) bands (ev): -17.8309 -17.8309 -16.8144 -16.8144 -6.1405 -6.1335 -5.9824 -5.9408 -5.7257 -5.6500 -5.2500 -5.2372 -5.0946 -5.0638 -5.0290 -5.0189 3.6211 3.6224 3.6554 3.6557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9988 0.0234 0.0025 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.3536 ( 4448 PWs) bands (ev): -17.8308 -17.8308 -16.8143 -16.8143 -6.1443 -6.1372 -5.9906 -5.9501 -5.7286 -5.6539 -5.2524 -5.2397 -5.0885 -5.0578 -5.0246 -5.0146 3.6830 3.6836 4.0260 4.0299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9990 0.0151 0.0016 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 4457 PWs) bands (ev): -17.8266 -17.8266 -16.8083 -16.8083 -6.1471 -6.1364 -6.0588 -6.0453 -5.7444 -5.6989 -5.2386 -5.2256 -5.0496 -5.0372 -5.0231 -5.0195 3.0725 3.0732 4.8093 4.8103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9973 0.0009 0.0004 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1768 ( 4455 PWs) bands (ev): -17.8264 -17.8264 -16.8082 -16.8082 -6.1441 -6.1323 -6.0583 -6.0454 -5.7579 -5.7126 -5.2361 -5.2240 -5.0523 -5.0419 -5.0224 -5.0210 3.2772 3.2787 4.9135 4.9146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9969 0.0011 0.0005 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.3536 ( 4460 PWs) bands (ev): -17.8263 -17.8263 -16.8081 -16.8081 -6.1413 -6.1283 -6.0577 -6.0454 -5.7712 -5.7260 -5.2339 -5.2226 -5.0556 -5.0469 -5.0219 -5.0215 3.5544 3.5577 4.7268 4.7319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9966 0.0014 0.0007 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 4448 PWs) bands (ev): -17.8190 -17.8190 -16.8063 -16.8063 -6.2071 -6.1969 -6.1253 -6.1123 -5.6994 -5.6555 -5.2409 -5.2294 -5.0577 -5.0335 -5.0241 -5.0153 3.9363 3.9363 3.9880 3.9881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9979 0.0016 0.0003 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1768 ( 4446 PWs) bands (ev): -17.8189 -17.8189 -16.8062 -16.8062 -6.2047 -6.1940 -6.1224 -6.1087 -5.7096 -5.6643 -5.2470 -5.2354 -5.0598 -5.0352 -5.0255 -5.0166 4.0957 4.0961 4.1726 4.1739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9987 0.0019 0.0003 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.3536 ( 4472 PWs) bands (ev): -17.8188 -17.8188 -16.8061 -16.8061 -6.2023 -6.1912 -6.1196 -6.1051 -5.7197 -5.6728 -5.2531 -5.2412 -5.0620 -5.0370 -5.0271 -5.0182 4.2060 4.2070 4.4559 4.4600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9991 0.0022 0.0003 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 4464 PWs) bands (ev): -17.8130 -17.8130 -16.8021 -16.8021 -6.2526 -6.2526 -6.1959 -6.1959 -5.6450 -5.6450 -5.2014 -5.2014 -5.0506 -5.0506 -5.0373 -5.0373 4.3210 4.3210 4.5689 4.5689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9840 0.9840 0.0009 0.0009 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1768 ( 4456 PWs) bands (ev): -17.8129 -17.8129 -16.8020 -16.8020 -6.2477 -6.2477 -6.1907 -6.1907 -5.6530 -5.6530 -5.2063 -5.2063 -5.0568 -5.0568 -5.0436 -5.0436 4.5237 4.5237 4.9441 4.9447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9888 0.9888 0.0015 0.0015 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.3536 ( 4416 PWs) bands (ev): -17.8128 -17.8128 -16.8020 -16.8020 -6.2427 -6.2427 -6.1853 -6.1853 -5.6610 -5.6610 -5.2112 -5.2112 -5.0629 -5.0629 -5.0500 -5.0500 4.7983 4.8039 4.8161 4.8162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9922 0.9922 0.0023 0.0023 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -5.1454 ev ! total energy = -54.41718923 Ry Harris-Foulkes estimate = -54.41718923 Ry estimated scf accuracy < 4.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -31.66429968 Ry hartree contribution = 18.31820929 Ry xc contribution = -15.65203199 Ry ewald contribution = -25.41837465 Ry smearing contrib. (-TS) = -0.00069219 Ry convergence has been achieved in 15 iterations Writing output data file NCl.save init_run : 1.53s CPU 0.83s WALL ( 1 calls) electrons : 46.26s CPU 24.45s WALL ( 1 calls) Called by init_run: wfcinit : 0.93s CPU 0.48s WALL ( 1 calls) potinit : 0.13s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 34.58s CPU 18.09s WALL ( 15 calls) sum_band : 9.45s CPU 5.03s WALL ( 15 calls) v_of_rho : 0.15s CPU 0.08s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.14s CPU 0.07s WALL ( 16 calls) newd : 1.98s CPU 1.18s WALL ( 16 calls) mix_rho : 0.10s CPU 0.06s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.09s WALL ( 930 calls) cegterg : 33.18s CPU 17.35s WALL ( 450 calls) Called by sum_band: sum_band:bec : 1.58s CPU 0.81s WALL ( 450 calls) addusdens : 1.18s CPU 0.72s WALL ( 15 calls) Called by *egterg: h_psi : 24.65s CPU 13.00s WALL ( 1342 calls) s_psi : 0.59s CPU 0.27s WALL ( 1342 calls) g_psi : 0.02s CPU 0.02s WALL ( 862 calls) cdiaghg : 6.76s CPU 3.46s WALL ( 1312 calls) cegterg:over : 0.54s CPU 0.26s WALL ( 862 calls) cegterg:upda : 0.57s CPU 0.29s WALL ( 862 calls) cegterg:last : 0.24s CPU 0.13s WALL ( 450 calls) cdiaghg:chol : 0.40s CPU 0.22s WALL ( 1312 calls) cdiaghg:inve : 0.06s CPU 0.05s WALL ( 1312 calls) cdiaghg:para : 0.48s CPU 0.25s WALL ( 2624 calls) Called by h_psi: h_psi:vloc : 23.47s CPU 12.36s WALL ( 1342 calls) h_psi:vnl : 1.15s CPU 0.63s WALL ( 1342 calls) add_vuspsi : 0.65s CPU 0.34s WALL ( 1342 calls) General routines calbec : 0.74s CPU 0.41s WALL ( 1792 calls) fft : 0.58s CPU 0.30s WALL ( 480 calls) ffts : 0.06s CPU 0.04s WALL ( 124 calls) fftw : 28.06s CPU 14.81s WALL ( 99176 calls) interpolate : 0.14s CPU 0.08s WALL ( 124 calls) Parallel routines fft_scatter : 13.89s CPU 7.15s WALL ( 99780 calls) PWSCF : 49.98s CPU 28.15s WALL This run was terminated on: 15:41:36 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=