Program PWSCF v.5.4.0 starts on 21Mar2017 at 15: 1: 3 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 83 81 22 3365 3251 463 Max 84 82 24 3368 3270 465 Sum 5995 5875 1615 242407 234893 33409 bravais-lattice index = 14 lattice parameter (alat) = 16.3216 a.u. unit-cell volume = 2430.0765 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 78.00 number of Kohn-Sham states= 94 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 327.0000 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)= 16.321563 celldm(2)= 1.000000 celldm(3)= 0.645363 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 0.645363 ) 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 1.549516 ) PseudoPot. # 1 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential C 4.00 12.01070 C( 1.00) Cs 9.00 132.90550 Cs( 1.00) 12 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2'-3C2' 2 5 -6 -2 6 -5 180 deg rotation - cart. axis [1,0,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 -12 -11 11 12 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3873789), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7747578), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3873789), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7747578), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3873789), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7747578), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.3333333 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1666667 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 242407 G-vectors FFT dimensions: ( 96, 96, 64) Smooth grid: 234893 G-vectors FFT dimensions: ( 96, 96, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.17 Mb ( 818, 94) NL pseudopotentials 2.85 Mb ( 409, 456) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.03 Mb ( 3367) G-vector shells 0.01 Mb ( 1588) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.69 Mb ( 818, 376) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 1.31 Mb ( 456, 2, 94) Arrays for rho mixing 1.12 Mb ( 9216, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 77.77062, renormalised to 78.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 9.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 total cpu time spent up to now is 16.4 secs total energy = -304.67413365 Ry Harris-Foulkes estimate = -311.97817945 Ry estimated scf accuracy < 9.20867167 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 total cpu time spent up to now is 27.5 secs total energy = -302.72599475 Ry Harris-Foulkes estimate = -311.18854622 Ry estimated scf accuracy < 19.33608887 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 36.7 secs total energy = -308.37974779 Ry Harris-Foulkes estimate = -308.79343718 Ry estimated scf accuracy < 1.37115788 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 2.7 total cpu time spent up to now is 45.1 secs total energy = -308.38199128 Ry Harris-Foulkes estimate = -308.45464811 Ry estimated scf accuracy < 0.38221454 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.90E-04, avg # of iterations = 4.7 total cpu time spent up to now is 54.1 secs total energy = -308.29168649 Ry Harris-Foulkes estimate = -308.39397406 Ry estimated scf accuracy < 0.17671297 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-04, avg # of iterations = 5.0 total cpu time spent up to now is 64.2 secs total energy = -308.35041164 Ry Harris-Foulkes estimate = -308.36321523 Ry estimated scf accuracy < 0.04438428 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.69E-05, avg # of iterations = 3.8 total cpu time spent up to now is 73.0 secs total energy = -308.34968283 Ry Harris-Foulkes estimate = -308.35370163 Ry estimated scf accuracy < 0.00848901 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-05, avg # of iterations = 7.8 total cpu time spent up to now is 84.6 secs total energy = -308.35150583 Ry Harris-Foulkes estimate = -308.35152412 Ry estimated scf accuracy < 0.00003308 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-08, avg # of iterations = 5.8 total cpu time spent up to now is 99.5 secs total energy = -308.35155254 Ry Harris-Foulkes estimate = -308.35156089 Ry estimated scf accuracy < 0.00001800 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-08, avg # of iterations = 2.0 total cpu time spent up to now is 107.8 secs total energy = -308.35155597 Ry Harris-Foulkes estimate = -308.35155595 Ry estimated scf accuracy < 0.00000037 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-10, avg # of iterations = 3.9 total cpu time spent up to now is 119.6 secs total energy = -308.35155607 Ry Harris-Foulkes estimate = -308.35155629 Ry estimated scf accuracy < 0.00000045 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-10, avg # of iterations = 3.0 total cpu time spent up to now is 128.5 secs total energy = -308.35155618 Ry Harris-Foulkes estimate = -308.35155618 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-11, avg # of iterations = 3.0 total cpu time spent up to now is 137.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 29363 PWs) bands (ev): -15.3343 -15.3343 -15.1652 -15.1652 -15.1652 -15.1652 -15.0575 -15.0575 -14.9526 -14.9526 -14.9526 -14.9526 -7.6645 -7.6645 -7.3904 -7.3904 -7.3556 -7.3556 -4.1894 -4.1894 -4.1828 -4.1828 -4.1321 -4.1321 -4.0367 -4.0367 -3.9252 -3.9252 -3.5310 -3.5310 -3.0965 -3.0965 -2.9154 -2.9154 -2.7601 -2.7601 -2.7483 -2.7483 -2.6436 -2.6436 -2.4708 -2.4708 -2.3270 -2.3270 -2.2976 -2.2976 -2.1220 -2.1220 -2.0863 -2.0863 -1.9718 -1.9718 -1.7877 -1.7877 2.4559 2.4559 2.4639 2.4639 2.6436 2.6436 2.6817 2.6817 2.7421 2.7421 2.7538 2.7538 3.6902 3.6902 3.8728 3.8728 4.4285 4.4285 4.5926 4.5926 4.9580 4.9580 5.5646 5.5646 7.7241 7.7241 8.3090 8.3090 8.3231 8.3231 8.3311 8.3311 8.7982 8.7982 8.8526 8.8526 8.8876 8.8876 8.9067 8.9067 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3874 ( 29430 PWs) bands (ev): -15.2937 -15.2937 -15.1521 -15.1521 -15.1521 -15.1521 -15.0973 -15.0973 -14.9632 -14.9632 -14.9632 -14.9631 -7.6758 -7.6758 -7.3826 -7.3826 -7.3711 -7.3711 -4.2006 -4.2006 -4.1970 -4.1790 -4.1228 -4.1016 -4.1016 -4.0898 -3.9997 -3.9997 -3.6363 -3.6363 -3.1264 -3.1264 -2.9251 -2.9251 -2.7701 -2.7701 -2.6890 -2.6611 -2.6211 -2.6211 -2.5067 -2.3510 -2.3255 -2.3255 -2.2378 -2.2378 -2.1739 -2.0654 -2.0654 -2.0426 -1.9820 -1.9820 -1.8251 -1.7975 2.5324 2.5333 2.5333 2.5460 2.6452 2.6452 2.6536 2.6571 2.7025 2.7258 2.7310 2.7310 3.6938 3.6938 4.1177 4.1177 4.1593 4.1593 4.7394 4.7394 5.2787 5.2787 5.3508 5.3508 7.9719 7.9719 7.9730 7.9739 8.0555 8.0555 8.4923 8.4923 8.8227 8.8839 8.8869 8.8870 9.5048 9.5095 9.5096 9.5247 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7748 ( 29370 PWs) bands (ev): -15.2052 -15.2052 -15.1852 -15.1852 -15.1373 -15.1373 -15.1373 -15.1373 -14.9755 -14.9755 -14.9754 -14.9754 -7.6861 -7.6861 -7.3897 -7.3897 -7.3721 -7.3721 -4.2220 -4.2220 -4.1910 -4.1910 -4.1830 -4.1830 -4.1091 -4.1091 -3.9932 -3.9932 -3.7559 -3.7559 -3.1137 -3.1137 -2.9903 -2.9903 -2.7287 -2.7287 -2.6195 -2.6195 -2.5823 -2.5823 -2.3823 -2.3823 -2.3803 -2.3803 -2.2334 -2.2334 -2.0833 -2.0833 -2.0057 -2.0057 -1.9831 -1.9831 -1.8404 -1.8404 2.5897 2.5897 2.5924 2.5924 2.5938 2.5938 2.6262 2.6262 2.7365 2.7365 2.7562 2.7562 3.7835 3.7835 3.9512 3.9512 4.5256 4.5256 4.8135 4.8135 4.9751 4.9751 5.5159 5.5159 7.8717 7.8717 7.8751 7.8751 8.6245 8.6245 8.7005 8.7005 8.7625 8.7625 8.7696 8.7696 9.8687 9.8687 9.9456 9.9457 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 29312 PWs) bands (ev): -15.2943 -15.2943 -15.2037 -15.2037 -15.1763 -15.1763 -15.0794 -15.0794 -14.9435 -14.9435 -14.9308 -14.9308 -7.6615 -7.6614 -7.3842 -7.3840 -7.3612 -7.3609 -4.2832 -4.2700 -4.2027 -4.1849 -4.1067 -4.0993 -3.9609 -3.9248 -3.8737 -3.8281 -3.6317 -3.6172 -3.0893 -3.0588 -2.9917 -2.8940 -2.8328 -2.7681 -2.7303 -2.6623 -2.5891 -2.5867 -2.4977 -2.4034 -2.3651 -2.3386 -2.3066 -2.2752 -2.2201 -2.1924 -2.0844 -2.0488 -2.0128 -1.9701 -1.8068 -1.7989 2.4326 2.4335 2.4959 2.4968 2.5790 2.5791 2.6205 2.6257 2.7145 2.7218 2.7309 2.7443 3.7229 3.7231 4.0144 4.0145 4.4167 4.4169 4.7397 4.7442 4.9896 4.9950 5.3741 5.3761 7.9035 7.9077 8.2872 8.2914 8.4935 8.4948 8.4999 8.5087 8.5650 8.5691 8.7644 8.7670 8.9482 8.9772 9.0405 9.0611 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3874 ( 29370 PWs) bands (ev): -15.2607 -15.2607 -15.1850 -15.1850 -15.1605 -15.1604 -15.1052 -15.1052 -14.9585 -14.9584 -14.9524 -14.9524 -7.6753 -7.6752 -7.3818 -7.3809 -7.3716 -7.3706 -4.2818 -4.2485 -4.1863 -4.1636 -4.1319 -4.1040 -4.0398 -3.9906 -3.9370 -3.9072 -3.7217 -3.7015 -3.0939 -3.0655 -2.9429 -2.8419 -2.7876 -2.7492 -2.6948 -2.6631 -2.5870 -2.5769 -2.5203 -2.4404 -2.4217 -2.3763 -2.2795 -2.2597 -2.1986 -2.1562 -2.0685 -2.0519 -2.0386 -1.9583 -1.7984 -1.7207 2.5086 2.5134 2.5315 2.5463 2.5987 2.6019 2.6613 2.6758 2.6808 2.6897 2.7237 2.7250 3.8047 3.8064 4.1666 4.1717 4.1793 4.1862 4.7944 4.7954 5.2032 5.2048 5.2319 5.2340 8.1255 8.1331 8.2414 8.2466 8.3599 8.3740 8.6051 8.6115 9.0316 9.0525 9.0782 9.0936 9.2016 9.2128 9.3170 9.3238 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7748 ( 29374 PWs) bands (ev): -15.1909 -15.1909 -15.1818 -15.1818 -15.1518 -15.1518 -15.1374 -15.1374 -14.9783 -14.9783 -14.9764 -14.9764 -7.6888 -7.6888 -7.3839 -7.3822 -7.3777 -7.3759 -4.2474 -4.2364 -4.1772 -4.1671 -4.1176 -4.0910 -4.0889 -4.0660 -4.0246 -4.0028 -3.8035 -3.7966 -3.0000 -2.9826 -2.9489 -2.9481 -2.8092 -2.7519 -2.6951 -2.6227 -2.5769 -2.5709 -2.4603 -2.4426 -2.4191 -2.3558 -2.3269 -2.2689 -2.2228 -2.1966 -2.0924 -2.0624 -1.9505 -1.9468 -1.7194 -1.7150 2.5801 2.5803 2.5889 2.5896 2.6026 2.6066 2.6125 2.6165 2.7294 2.7445 2.7523 2.7686 3.9489 3.9492 3.9583 3.9610 4.3709 4.3741 4.7590 4.7606 5.0484 5.0501 5.4063 5.4071 8.2038 8.2087 8.3804 8.3891 8.4405 8.4406 8.9439 8.9464 9.0000 9.0152 9.2891 9.3041 9.5400 9.5404 9.7897 9.8108 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 29325 PWs) bands (ev): -15.2433 -15.2433 -15.2212 -15.2212 -15.2212 -15.2212 -15.0806 -15.0806 -14.9309 -14.9309 -14.9309 -14.9309 -7.6598 -7.6598 -7.3727 -7.3727 -7.3722 -7.3722 -4.2812 -4.2812 -4.2054 -4.2054 -4.1396 -4.1396 -3.8247 -3.8247 -3.8008 -3.8008 -3.7381 -3.7381 -3.0569 -3.0569 -2.9415 -2.9415 -2.8887 -2.8887 -2.5526 -2.5526 -2.5217 -2.5217 -2.5178 -2.5178 -2.4188 -2.4188 -2.3154 -2.3154 -2.1946 -2.1946 -2.0507 -2.0507 -2.0022 -2.0022 -1.8171 -1.8171 2.4540 2.4540 2.4574 2.4574 2.4916 2.4916 2.6597 2.6597 2.6807 2.6807 2.7825 2.7825 3.7449 3.7449 4.2049 4.2049 4.2053 4.2053 4.9000 4.9000 5.1387 5.1387 5.1404 5.1404 8.0217 8.0217 8.3512 8.3512 8.3550 8.3550 8.5470 8.5470 8.5540 8.5540 9.0158 9.0158 9.0180 9.0180 9.0707 9.0707 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3874 ( 29346 PWs) bands (ev): -15.2199 -15.2199 -15.1987 -15.1987 -15.1987 -15.1987 -15.1009 -15.1009 -14.9522 -14.9522 -14.9521 -14.9521 -7.6750 -7.6750 -7.3764 -7.3759 -7.3756 -7.3756 -4.2854 -4.2854 -4.1883 -4.1437 -4.1401 -4.1401 -3.9431 -3.9431 -3.8797 -3.8596 -3.7912 -3.7912 -3.0301 -3.0197 -3.0197 -2.7870 -2.7870 -2.7797 -2.6458 -2.6059 -2.6059 -2.5467 -2.5150 -2.5150 -2.3975 -2.3975 -2.3784 -2.2922 -2.2922 -2.1189 -2.1084 -2.1084 -1.9527 -1.9527 -1.8112 -1.6917 2.5132 2.5173 2.5173 2.5285 2.5662 2.5662 2.6677 2.6677 2.6770 2.6902 2.7347 2.7347 3.8463 3.8463 4.2017 4.2065 4.2068 4.2068 4.8192 4.8192 5.1672 5.1672 5.1673 5.1704 8.1630 8.1630 8.6001 8.6026 8.6026 8.6167 8.7792 8.7886 8.7954 8.7954 8.8920 8.8920 9.2988 9.2990 9.3046 9.3265 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.7748 ( 29418 PWs) bands (ev): -15.1800 -15.1800 -15.1714 -15.1714 -15.1713 -15.1713 -15.1376 -15.1376 -14.9783 -14.9783 -14.9783 -14.9783 -7.6901 -7.6901 -7.3797 -7.3797 -7.3791 -7.3791 -4.2600 -4.2600 -4.1156 -4.1156 -4.1065 -4.1065 -4.0771 -4.0771 -3.9930 -3.9930 -3.8369 -3.8369 -2.9011 -2.9011 -2.8761 -2.8761 -2.8677 -2.8677 -2.6377 -2.6377 -2.6248 -2.6248 -2.4686 -2.4686 -2.3612 -2.3612 -2.3184 -2.3184 -2.3138 -2.3138 -2.1382 -2.1382 -1.9149 -1.9149 -1.6693 -1.6693 2.5853 2.5853 2.5961 2.5961 2.6450 2.6450 2.6726 2.6726 2.6862 2.6862 2.6900 2.6900 3.9630 3.9630 4.1696 4.1696 4.1765 4.1765 4.7174 4.7174 5.2190 5.2190 5.2248 5.2248 8.3447 8.3447 8.6312 8.6312 9.0028 9.0028 9.0031 9.0031 9.2677 9.2677 9.2698 9.2698 9.3440 9.3441 9.3471 9.3471 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.8061 ev ! total energy = -308.35155618 Ry Harris-Foulkes estimate = -308.35155618 Ry estimated scf accuracy < 1.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -61.90622168 Ry hartree contribution = 61.46065849 Ry xc contribution = -67.41270522 Ry ewald contribution = -240.49328777 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file CsC.save init_run : 7.62s CPU 4.46s WALL ( 1 calls) electrons : 191.69s CPU 132.66s WALL ( 1 calls) Called by init_run: wfcinit : 5.63s CPU 3.02s WALL ( 1 calls) potinit : 0.24s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 145.58s CPU 104.77s WALL ( 13 calls) sum_band : 29.59s CPU 15.46s WALL ( 13 calls) v_of_rho : 0.27s CPU 0.15s WALL ( 14 calls) v_h : 0.01s CPU 0.02s WALL ( 14 calls) v_xc : 0.25s CPU 0.13s WALL ( 14 calls) newd : 16.59s CPU 12.68s WALL ( 14 calls) mix_rho : 0.40s CPU 0.20s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.93s CPU 0.49s WALL ( 243 calls) cegterg : 126.22s CPU 94.87s WALL ( 117 calls) Called by sum_band: sum_band:bec : 0.38s CPU 0.19s WALL ( 117 calls) addusdens : 0.33s CPU 0.23s WALL ( 13 calls) Called by *egterg: h_psi : 96.52s CPU 65.67s WALL ( 608 calls) s_psi : 4.58s CPU 3.71s WALL ( 608 calls) g_psi : 0.08s CPU 0.10s WALL ( 482 calls) cdiaghg : 17.66s CPU 17.16s WALL ( 599 calls) cegterg:over : 3.92s CPU 3.88s WALL ( 482 calls) cegterg:upda : 3.56s CPU 3.33s WALL ( 482 calls) cegterg:last : 1.02s CPU 1.02s WALL ( 118 calls) cdiaghg:chol : 0.81s CPU 0.74s WALL ( 599 calls) cdiaghg:inve : 0.48s CPU 0.53s WALL ( 599 calls) cdiaghg:para : 1.31s CPU 1.24s WALL ( 1198 calls) Called by h_psi: h_psi:vloc : 77.86s CPU 51.59s WALL ( 608 calls) h_psi:vnl : 18.38s CPU 13.91s WALL ( 608 calls) add_vuspsi : 10.29s CPU 7.78s WALL ( 608 calls) General routines calbec : 13.17s CPU 8.74s WALL ( 725 calls) fft : 0.96s CPU 0.49s WALL ( 418 calls) ffts : 0.21s CPU 0.11s WALL ( 108 calls) fftw : 96.86s CPU 60.90s WALL ( 145172 calls) interpolate : 0.40s CPU 0.20s WALL ( 108 calls) Parallel routines fft_scatter : 58.11s CPU 39.83s WALL ( 145698 calls) PWSCF : 3m25.66s CPU 2m24.82s WALL This run was terminated on: 15: 3:28 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=