Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:41:13 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 21 11 3 769 299 49 Max 22 12 4 777 314 60 Sum 757 421 121 27859 10997 1919 bravais-lattice index = 14 lattice parameter (alat) = 5.8128 a.u. unit-cell volume = 279.1381 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 44.0000 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)= 5.812797 celldm(2)= 1.000000 celldm(3)= 1.641092 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 1.641092 ) 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 0.609350 ) PseudoPot. # 1 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 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 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 atomic species valence mass pseudopotential Si 4.00 28.08550 Si( 1.00) C 4.00 12.01070 C( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8205462 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8205462 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8205462 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -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 [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8205462 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] 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. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8205462 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8205462 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 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 [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 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 C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 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 2C6 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.1218700), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.2437401), wk = 0.0049383 k( 4) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1283001 0.1218700), wk = 0.0296296 k( 6) = ( 0.0000000 0.1283001 0.2437401), wk = 0.0296296 k( 7) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2566001 0.1218700), wk = 0.0296296 k( 9) = ( 0.0000000 0.2566001 0.2437401), wk = 0.0296296 k( 10) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3849002 0.1218700), wk = 0.0296296 k( 12) = ( 0.0000000 0.3849002 0.2437401), wk = 0.0296296 k( 13) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.5132002 0.1218700), wk = 0.0296296 k( 15) = ( 0.0000000 0.5132002 0.2437401), wk = 0.0296296 k( 16) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1924501 0.1218700), wk = 0.0296296 k( 18) = ( 0.1111111 0.1924501 0.2437401), wk = 0.0296296 k( 19) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.3207501 0.1218700), wk = 0.0592593 k( 21) = ( 0.1111111 0.3207501 0.2437401), wk = 0.0592593 k( 22) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.4490502 0.1218700), wk = 0.0592593 k( 24) = ( 0.1111111 0.4490502 0.2437401), wk = 0.0592593 k( 25) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.5773503 0.1218700), wk = 0.0296296 k( 27) = ( 0.1111111 0.5773503 0.2437401), wk = 0.0296296 k( 28) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.3849002 0.1218700), wk = 0.0296296 k( 30) = ( 0.2222222 0.3849002 0.2437401), wk = 0.0296296 k( 31) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.5132002 0.1218700), wk = 0.0592593 k( 33) = ( 0.2222222 0.5132002 0.2437401), wk = 0.0592593 k( 34) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.5773503 0.1218700), wk = 0.0098765 k( 36) = ( 0.3333333 0.5773503 0.2437401), wk = 0.0098765 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0049383 k( 4) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1111111 0.2000000), wk = 0.0296296 k( 6) = ( 0.0000000 0.1111111 0.4000000), wk = 0.0296296 k( 7) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2222222 0.2000000), wk = 0.0296296 k( 9) = ( 0.0000000 0.2222222 0.4000000), wk = 0.0296296 k( 10) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0296296 k( 12) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0296296 k( 13) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.4444444 0.2000000), wk = 0.0296296 k( 15) = ( 0.0000000 0.4444444 0.4000000), wk = 0.0296296 k( 16) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1111111 0.2000000), wk = 0.0296296 k( 18) = ( 0.1111111 0.1111111 0.4000000), wk = 0.0296296 k( 19) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.2222222 0.2000000), wk = 0.0592593 k( 21) = ( 0.1111111 0.2222222 0.4000000), wk = 0.0592593 k( 22) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.3333333 0.2000000), wk = 0.0592593 k( 24) = ( 0.1111111 0.3333333 0.4000000), wk = 0.0592593 k( 25) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.4444444 0.2000000), wk = 0.0296296 k( 27) = ( 0.1111111 0.4444444 0.4000000), wk = 0.0296296 k( 28) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.2222222 0.2000000), wk = 0.0296296 k( 30) = ( 0.2222222 0.2222222 0.4000000), wk = 0.0296296 k( 31) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.3333333 0.2000000), wk = 0.0592593 k( 33) = ( 0.2222222 0.3333333 0.4000000), wk = 0.0592593 k( 34) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0098765 k( 36) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0098765 Dense grid: 27859 G-vectors FFT dimensions: ( 36, 36, 60) Smooth grid: 10997 G-vectors FFT dimensions: ( 25, 25, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 86, 24) NL pseudopotentials 0.06 Mb ( 43, 96) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 777) G-vector shells 0.00 Mb ( 378) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 86, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.07 Mb ( 96, 2, 24) Arrays for rho mixing 0.32 Mb ( 2592, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 15.99881, renormalised to 16.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 2.1 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 total cpu time spent up to now is 4.1 secs total energy = -47.44974451 Ry Harris-Foulkes estimate = -48.02312789 Ry estimated scf accuracy < 0.86904670 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-03, avg # of iterations = 2.2 total cpu time spent up to now is 5.7 secs total energy = -47.68827642 Ry Harris-Foulkes estimate = -47.86841108 Ry estimated scf accuracy < 0.34373631 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-03, avg # of iterations = 2.1 total cpu time spent up to now is 7.1 secs total energy = -47.75356385 Ry Harris-Foulkes estimate = -47.75357687 Ry estimated scf accuracy < 0.00211375 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-05, avg # of iterations = 6.0 total cpu time spent up to now is 9.7 secs total energy = -47.75405859 Ry Harris-Foulkes estimate = -47.75413173 Ry estimated scf accuracy < 0.00012903 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.06E-07, avg # of iterations = 2.0 total cpu time spent up to now is 11.2 secs total energy = -47.75408873 Ry Harris-Foulkes estimate = -47.75409049 Ry estimated scf accuracy < 0.00000543 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-08, avg # of iterations = 2.0 total cpu time spent up to now is 12.6 secs total energy = -47.75408961 Ry Harris-Foulkes estimate = -47.75408962 Ry estimated scf accuracy < 0.00000005 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-10, avg # of iterations = 3.0 total cpu time spent up to now is 14.3 secs total energy = -47.75408963 Ry Harris-Foulkes estimate = -47.75408965 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-10, avg # of iterations = 2.0 total cpu time spent up to now is 15.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1365 PWs) bands (ev): -5.9497 -5.9497 -2.3760 -2.3760 0.9014 0.9014 8.2981 8.2981 8.3141 8.3141 9.4811 9.4811 9.6226 9.6226 9.6313 9.6313 14.4290 14.4290 15.8367 15.8367 16.2699 16.2699 16.3089 16.3089 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1219 ( 1364 PWs) bands (ev): -5.7545 -5.7545 -3.1079 -3.1079 1.9495 1.9495 8.4072 8.4072 8.4228 8.4228 8.4656 8.4656 9.4755 9.4755 9.4854 9.4854 14.6102 14.6102 16.3408 16.3408 16.3784 16.3784 16.5677 16.5677 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2437 ( 1376 PWs) bands (ev): -5.1773 -5.1773 -4.2531 -4.2531 4.0117 4.0117 6.3343 6.3343 8.7078 8.7078 8.7221 8.7221 9.1140 9.1140 9.1262 9.1262 15.1405 15.1405 15.9617 15.9617 16.6695 16.6695 16.7015 16.7015 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 1363 PWs) bands (ev): -5.7360 -5.7360 -2.1954 -2.1929 1.0971 1.0987 7.1717 7.1750 7.9522 7.9522 8.8422 8.8463 9.3323 9.3381 9.5045 9.5046 14.8845 14.8894 15.9084 15.9219 16.4205 16.4377 16.7069 16.7074 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.1219 ( 1371 PWs) bands (ev): -5.5416 -5.5416 -2.9150 -2.9136 2.1212 2.1215 7.3135 7.3171 8.0736 8.0736 8.1500 8.1543 8.9729 8.9777 9.3203 9.3204 14.9341 14.9394 15.8797 15.8820 16.8232 16.8234 16.9338 16.9363 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.2437 ( 1372 PWs) bands (ev): -4.9674 -4.9671 -4.0491 -4.0484 4.1229 4.1244 6.3098 6.3135 7.7343 7.7389 8.3370 8.3432 8.4125 8.4126 8.8834 8.8835 15.2692 15.2749 15.8661 15.8744 16.5645 16.5754 17.0648 17.0765 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 1361 PWs) bands (ev): -5.1052 -5.1051 -1.6838 -1.6789 1.6508 1.6534 5.0335 5.0386 7.1372 7.1415 7.2660 7.2660 8.7882 8.7960 9.1330 9.1331 13.9391 13.9487 15.8568 15.8620 16.7849 16.7889 17.2548 17.2554 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1219 ( 1373 PWs) bands (ev): -4.9139 -4.9139 -2.3586 -2.3557 2.5510 2.5514 5.2684 5.2747 6.6103 6.6103 7.4034 7.4034 8.5921 8.5929 8.8936 8.8936 13.8379 13.8460 15.4901 15.4945 16.4100 16.4101 17.5945 17.5946 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.2437 ( 1371 PWs) bands (ev): -4.3498 -4.3494 -3.4524 -3.4512 4.1566 4.1611 5.5050 5.5082 6.1079 6.1157 7.4768 7.4839 7.7926 7.7927 8.3504 8.3504 14.0327 14.0374 14.8568 14.8612 16.6445 16.6535 17.7198 17.7284 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 1368 PWs) bands (ev): -4.1029 -4.1024 -1.0241 -1.0171 2.1676 2.1684 3.3916 3.4009 5.2551 5.2590 6.6699 6.6699 7.7576 7.7664 8.7182 8.7182 12.9928 12.9989 14.5155 14.5185 16.8205 16.8217 17.0481 17.0481 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1219 ( 1374 PWs) bands (ev): -3.9187 -3.9184 -1.5629 -1.5585 2.3357 2.3365 4.1709 4.1798 4.7172 4.7178 6.8162 6.8162 8.0394 8.0435 8.4451 8.4452 12.9945 13.0012 14.0408 14.0448 16.2332 16.2347 17.6062 17.6062 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2437 ( 1385 PWs) bands (ev): -3.3792 -3.3788 -2.5372 -2.5355 2.8513 2.8527 3.6672 3.6676 5.9514 5.9570 7.2333 7.2333 7.5652 7.5675 7.8400 7.8400 13.0784 13.0815 13.8622 13.8642 15.5111 15.5152 16.8103 16.8140 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 1376 PWs) bands (ev): -2.9284 -2.9275 -0.9866 -0.9822 1.8007 1.8010 3.6086 3.6154 3.9956 3.9971 6.3416 6.3416 6.5693 6.5749 8.4663 8.4663 12.4711 12.4731 13.9042 13.9051 16.5449 16.5461 16.7731 16.7731 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.1219 ( 1375 PWs) bands (ev): -2.7625 -2.7618 -1.1255 -1.1219 1.4048 1.4059 3.0131 3.0147 4.8991 4.9026 6.4917 6.4917 7.2155 7.2189 8.1786 8.1786 12.6497 12.6532 13.2178 13.2203 16.4069 16.4085 17.4251 17.4259 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.2437 ( 1386 PWs) bands (ev): -2.2920 -2.2919 -1.6390 -1.6375 1.3819 1.3823 2.0332 2.0334 6.5133 6.5156 6.9204 6.9204 7.5467 7.5468 7.6158 7.6159 12.6679 12.6695 13.1594 13.1596 15.0430 15.0431 15.6171 15.6194 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 1364 PWs) bands (ev): -5.3134 -5.3134 -1.8477 -1.8435 1.4747 1.4771 5.8289 5.8338 6.9095 6.9100 8.0198 8.0242 9.0050 9.0115 9.0211 9.0214 15.3431 15.3607 15.3899 15.3933 16.6739 16.6881 16.8206 16.8249 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.1219 ( 1374 PWs) bands (ev): -5.1210 -5.1209 -2.5394 -2.5368 2.4309 2.4309 6.0237 6.0293 6.8790 6.8797 7.5845 7.5865 8.7695 8.7733 8.7816 8.7823 15.0186 15.0269 15.4140 15.4166 16.6563 16.6663 16.9318 16.9371 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.2437 ( 1368 PWs) bands (ev): -4.5532 -4.5528 -3.6482 -3.6471 4.2341 4.2376 5.9364 5.9416 6.6217 6.6291 7.4698 7.4700 7.9204 7.9294 8.2467 8.2474 15.0279 15.0322 15.3708 15.3756 16.7886 16.7954 16.9558 16.9644 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 1373 PWs) bands (ev): -4.4930 -4.4926 -1.2398 -1.2335 2.1107 2.1131 4.0745 4.0815 5.6651 5.6654 6.6661 6.6707 8.2635 8.2714 8.3647 8.3677 14.3179 14.3249 14.9763 14.9800 16.8637 16.8770 17.3346 17.3452 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.1219 ( 1371 PWs) bands (ev): -4.3054 -4.3053 -1.8496 -1.8457 2.7153 2.7168 4.5212 4.5297 5.4172 5.4196 6.4771 6.4809 8.0191 8.0218 8.4432 8.4479 14.1468 14.1516 15.1332 15.1358 15.9128 15.9192 17.5442 17.5511 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.2437 ( 1373 PWs) bands (ev): -3.7544 -3.7539 -2.8854 -2.8838 3.6337 3.6369 4.5401 4.5420 5.9083 5.9155 6.7408 6.7452 7.3329 7.3373 7.7656 7.7759 14.1528 14.1551 14.8196 14.8230 16.2818 16.2891 17.4948 17.5031 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 1373 PWs) bands (ev): -3.3624 -3.3616 -0.7960 -0.7892 2.0537 2.0548 3.6274 3.6371 4.3976 4.3988 5.6726 5.6771 7.1249 7.1323 7.9010 7.9029 13.5890 13.5916 13.9431 13.9450 16.8957 16.9061 17.4118 17.4135 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.1219 ( 1374 PWs) bands (ev): -3.1871 -3.1865 -1.1379 -1.1330 1.8565 1.8578 3.7411 3.7446 4.6442 4.6488 5.8065 5.8133 7.4255 7.4296 7.7899 7.7968 13.4765 13.4786 14.1394 14.1421 16.1969 16.2010 17.1542 17.1603 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.2437 ( 1382 PWs) bands (ev): -2.6797 -2.6795 -1.9189 -1.9171 2.0912 2.0920 2.8158 2.8169 5.8831 5.8905 6.5526 6.5550 6.8509 6.8573 7.8614 7.8686 13.4113 13.4125 14.2092 14.2139 15.5021 15.5046 16.5546 16.5580 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 1382 PWs) bands (ev): -2.4865 -2.4861 -1.1212 -1.1203 2.0119 2.0141 3.4276 3.4278 4.2606 4.2621 5.4769 5.4847 6.2913 6.2929 7.7366 7.7386 13.3221 13.3222 13.6094 13.6132 16.8113 16.8201 17.4888 17.4913 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.1219 ( 1368 PWs) bands (ev): -2.3336 -2.3332 -1.1470 -1.1461 1.5357 1.5365 2.7791 2.7794 4.9556 4.9616 5.8392 5.8503 6.9276 6.9321 7.4625 7.4675 13.2506 13.2525 13.7837 13.7880 16.6147 16.6224 17.2282 17.2331 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.2437 ( 1375 PWs) bands (ev): -1.9148 -1.9147 -1.4066 -1.4062 1.2870 1.2873 1.8179 1.8182 5.7482 5.7533 6.5110 6.5148 7.0382 7.0474 7.8119 7.8180 13.1267 13.1268 13.9383 13.9434 15.3833 15.3851 15.9030 15.9049 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 1370 PWs) bands (ev): -3.5260 -3.5252 -0.7577 -0.7504 2.4186 2.4201 3.8593 3.8686 4.1477 4.1494 5.5181 5.5240 7.1819 7.1832 7.4245 7.4320 13.3396 13.3405 16.0200 16.0253 17.1063 17.1128 17.2572 17.2605 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.1219 ( 1388 PWs) bands (ev): -3.3479 -3.3474 -1.1807 -1.1758 2.3538 2.3544 4.0515 4.0530 4.7758 4.7831 5.1196 5.1218 6.7953 6.7968 7.9334 7.9358 13.8905 13.8905 15.2953 15.2974 16.3587 16.3601 17.3773 17.3814 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.2437 ( 1372 PWs) bands (ev): -2.8301 -2.8298 -2.0400 -2.0381 2.6835 2.6843 3.3894 3.3905 5.2660 5.2663 5.8882 5.8903 6.5932 6.6021 7.9096 7.9139 14.4245 14.4254 14.5967 14.5980 16.6197 16.6223 17.0565 17.0665 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 1382 PWs) bands (ev): -2.3877 -2.3861 -0.9007 -0.8962 2.4290 2.4316 3.4697 3.4714 4.1991 4.2024 4.6860 4.6960 6.3914 6.3979 6.5261 6.5276 12.4396 12.4406 16.0887 16.0928 17.6229 17.6283 18.6458 18.6471 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.1219 ( 1380 PWs) bands (ev): -2.2351 -2.2339 -0.9659 -0.9620 1.9822 1.9838 3.1231 3.1257 4.0136 4.0154 5.6054 5.6111 6.0818 6.0838 7.1673 7.1706 13.0928 13.0935 15.9431 15.9497 16.3068 16.3114 17.4060 17.4085 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.2437 ( 1381 PWs) bands (ev): -1.8158 -1.8155 -1.2905 -1.2889 1.7691 1.7701 2.2736 2.2750 4.4166 4.4174 5.1822 5.1830 7.1680 7.1735 7.8927 7.8947 13.9919 13.9946 14.7913 14.7950 15.9514 15.9586 16.4347 16.4363 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 1398 PWs) bands (ev): -1.4594 -1.4544 -1.4513 -1.4513 2.8819 2.8819 3.3638 3.3668 3.3680 3.3680 5.5509 5.5618 5.5618 5.5654 5.7992 5.7992 11.8807 11.8807 17.7891 17.7891 18.4752 18.4761 18.4762 18.4762 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1219 ( 1392 PWs) bands (ev): -1.3684 -1.3640 -1.3606 -1.3606 2.7061 2.7066 2.7093 2.7093 3.0653 3.0653 5.3313 5.3313 6.4438 6.4523 6.4523 6.4535 12.7009 12.7009 16.7234 16.7256 16.7257 16.7257 17.5965 17.5965 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2437 ( 1386 PWs) bands (ev): -1.1953 -1.1934 -1.1886 -1.1886 1.9771 1.9780 1.9806 1.9806 3.5996 3.5996 4.4208 4.4208 7.6537 7.6577 7.6593 7.6593 14.5832 14.5832 14.9818 14.9839 14.9840 14.9840 16.5674 16.5674 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.9708 ev ! total energy = -47.75408964 Ry Harris-Foulkes estimate = -47.75408964 Ry estimated scf accuracy < 3.5E-11 Ry The total energy is the sum of the following terms: one-electron contribution = 11.27244946 Ry hartree contribution = 4.73945846 Ry xc contribution = -21.95640440 Ry ewald contribution = -41.80959317 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file SiC.save init_run : 1.43s CPU 0.79s WALL ( 1 calls) electrons : 26.10s CPU 13.70s WALL ( 1 calls) Called by init_run: wfcinit : 0.86s CPU 0.47s WALL ( 1 calls) potinit : 0.06s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 20.82s CPU 10.94s WALL ( 8 calls) sum_band : 4.24s CPU 2.21s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.02s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.02s WALL ( 9 calls) newd : 1.03s CPU 0.52s WALL ( 9 calls) mix_rho : 0.02s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.04s WALL ( 612 calls) cegterg : 20.17s CPU 10.61s WALL ( 288 calls) Called by sum_band: sum_band:bec : 2.04s CPU 1.04s WALL ( 288 calls) addusdens : 0.20s CPU 0.11s WALL ( 8 calls) Called by *egterg: h_psi : 10.80s CPU 5.82s WALL ( 1152 calls) s_psi : 0.76s CPU 0.39s WALL ( 1152 calls) g_psi : 0.03s CPU 0.01s WALL ( 828 calls) cdiaghg : 7.92s CPU 4.11s WALL ( 1116 calls) cegterg:over : 0.43s CPU 0.23s WALL ( 828 calls) cegterg:upda : 0.37s CPU 0.18s WALL ( 828 calls) cegterg:last : 0.12s CPU 0.07s WALL ( 289 calls) cdiaghg:chol : 0.41s CPU 0.21s WALL ( 1116 calls) cdiaghg:inve : 0.08s CPU 0.04s WALL ( 1116 calls) cdiaghg:para : 0.49s CPU 0.27s WALL ( 2232 calls) Called by h_psi: h_psi:vloc : 9.14s CPU 4.94s WALL ( 1152 calls) h_psi:vnl : 1.64s CPU 0.88s WALL ( 1152 calls) add_vuspsi : 0.93s CPU 0.53s WALL ( 1152 calls) General routines calbec : 0.90s CPU 0.46s WALL ( 1440 calls) fft : 0.16s CPU 0.10s WALL ( 263 calls) ffts : 0.01s CPU 0.01s WALL ( 68 calls) fftw : 10.14s CPU 5.44s WALL ( 96280 calls) interpolate : 0.04s CPU 0.02s WALL ( 68 calls) Parallel routines fft_scatter : 6.26s CPU 3.39s WALL ( 96611 calls) PWSCF : 29.58s CPU 17.02s WALL This run was terminated on: 15:41:30 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=