Program PWSCF v.6.4.1 starts on 18Jul2019 at 11:28:23 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 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), running on 1 processors MPI processes distributed on 1 nodes 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 Atomic positions and unit cell read from directory: ./sic.save/ file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 283 283 97 3119 3119 645 bravais-lattice index = 2 lattice parameter (alat) = 8.2370 a.u. unit-cell volume = 139.7163 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 120.0000 Ry Exchange-correlation= SLA PW PBE PBE ( 1 4 3 4 0 0 0) celldm(1)= 8.237000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Si read from file: ../../pseudo/Si.pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: 78279d3766ecb5dbdc0623f3e93c9a23 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.6.3 Using radial grid of 1141 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: ../../pseudo/C.pbe-rrkjus.UPF MD5 check sum: c9ac5a99bc85b198593446162950cd17 Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 627 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Si 4.00 28.08550 Si( 1.00) C 4.00 12.01078 C ( 1.00) 24 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) = ( 0 1 -1 ) ( 1 0 -1 ) ( 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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( -1 0 1 ) ( -1 1 0 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 0 -1 1 ) ( 0 -1 0 ) ( 1 -1 0 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( -1 0 1 ) ( -1 1 0 ) ( -1 0 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 1 0 -1 ) ( 0 0 -1 ) ( 0 1 -1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 0 -1 ) ( 0 1 -1 ) ( 1 0 -1 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s(10) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(11) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 1 ) ( 0 -1 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(13) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 1 0 -1 ) ( 0 1 -1 ) ( 0 0 -1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 -1 0 ) ( 0 -1 1 ) ( 1 -1 0 ) cart. s(15) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( -1 0 1 ) ( -1 0 0 ) ( -1 1 0 ) cart. s(16) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 17 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(17) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(18) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s(18) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 19 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(19) = ( 0 -1 1 ) ( 1 -1 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 20 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(20) = ( 0 1 -1 ) ( 0 0 -1 ) ( 1 0 -1 ) cart. s(20) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 21 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(21) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(21) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(22) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(22) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 23 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(23) = ( 0 0 -1 ) ( 1 0 -1 ) ( 0 1 -1 ) cart. s(23) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(24) = ( -1 1 0 ) ( -1 0 1 ) ( -1 0 0 ) cart. s(24) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) point group T_d (-43m) there are 5 classes the character table: E 8C3 3C2 6S4 6s_d A_1 1.00 1.00 1.00 1.00 1.00 A_2 1.00 1.00 1.00 -1.00 -1.00 E 2.00 -1.00 2.00 0.00 0.00 T_1 3.00 0.00 -1.00 1.00 -1.00 T_2 3.00 0.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity 8C3 5 7 8 6 12 9 10 11 120 deg rotation - cart. axis [-1,-1,-1] 3C2 2 3 4 180 deg rotation - cart. axis [0,0,1] 6S4 15 16 20 19 23 24 inv. 90 deg rotation - cart. axis [0,0,-1] 6s_d 13 14 17 18 21 22 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes site n. atom positions (alat units) 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( -0.2500000 0.7500000 -0.2500000 ) number of k points= 27 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741 k( 2) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 3) = ( -0.6666667 0.6666667 -0.6666667), wk = 0.0740741 k( 4) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0740741 k( 6) = ( -0.3333333 1.0000000 -0.3333333), wk = 0.0740741 k( 7) = ( 0.6666667 0.6666667 0.6666667), wk = 0.0740741 k( 8) = ( 0.3333333 1.0000000 0.3333333), wk = 0.0740741 k( 9) = ( 0.0000000 1.3333333 0.0000000), wk = 0.0740741 k( 10) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( -0.6666667 0.0000000 0.0000000), wk = 0.0740741 k( 12) = ( -1.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 13) = ( 0.0000000 0.0000000 0.6666667), wk = 0.0740741 k( 14) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 15) = ( -0.6666667 0.6666667 -0.0000000), wk = 0.0740741 k( 16) = ( 0.3333333 0.3333333 1.0000000), wk = 0.0740741 k( 17) = ( 0.0000000 0.6666667 0.6666667), wk = 0.0740741 k( 18) = ( -0.3333333 1.0000000 0.3333333), wk = 0.0740741 k( 19) = ( -0.6666667 -0.6666667 0.6666667), wk = 0.0740741 k( 20) = ( -1.0000000 -0.3333333 0.3333333), wk = 0.0740741 k( 21) = ( -1.3333333 0.0000000 0.0000000), wk = 0.0740741 k( 22) = ( -0.3333333 -0.3333333 1.0000000), wk = 0.0740741 k( 23) = ( -0.6666667 -0.0000000 0.6666667), wk = 0.0740741 k( 24) = ( -1.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 25) = ( 0.0000000 0.0000000 1.3333333), wk = 0.0740741 k( 26) = ( -0.3333333 0.3333333 1.0000000), wk = 0.0740741 k( 27) = ( -0.6666667 0.6666667 0.6666667), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.0000000 0.6666667), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 6) = ( 0.0000000 0.3333333 0.6666667), wk = 0.0740741 k( 7) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0740741 k( 8) = ( 0.0000000 0.6666667 0.3333333), wk = 0.0740741 k( 9) = ( 0.0000000 0.6666667 0.6666667), wk = 0.0740741 k( 10) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741 k( 11) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 0.0000000 0.6666667), wk = 0.0740741 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 0.6666667), wk = 0.0740741 k( 16) = ( 0.3333333 0.6666667 0.0000000), wk = 0.0740741 k( 17) = ( 0.3333333 0.6666667 0.3333333), wk = 0.0740741 k( 18) = ( 0.3333333 0.6666667 0.6666667), wk = 0.0740741 k( 19) = ( 0.6666667 0.0000000 0.0000000), wk = 0.0740741 k( 20) = ( 0.6666667 0.0000000 0.3333333), wk = 0.0740741 k( 21) = ( 0.6666667 0.0000000 0.6666667), wk = 0.0740741 k( 22) = ( 0.6666667 0.3333333 0.0000000), wk = 0.0740741 k( 23) = ( 0.6666667 0.3333333 0.3333333), wk = 0.0740741 k( 24) = ( 0.6666667 0.3333333 0.6666667), wk = 0.0740741 k( 25) = ( 0.6666667 0.6666667 0.0000000), wk = 0.0740741 k( 26) = ( 0.6666667 0.6666667 0.3333333), wk = 0.0740741 k( 27) = ( 0.6666667 0.6666667 0.6666667), wk = 0.0740741 Dense grid: 3119 G-vectors FFT dimensions: ( 24, 24, 24) Dynamical RAM for wfc: 0.02 MB Dynamical RAM for wfc (w. buffer): 0.02 MB Dynamical RAM for str. fact: 0.10 MB Dynamical RAM for local pot: 0.00 MB Dynamical RAM for nlocal pot: 0.09 MB Dynamical RAM for qrad: 0.66 MB Dynamical RAM for rho,v,vnew: 0.46 MB Dynamical RAM for G-vectors: 0.20 MB Dynamical RAM for h,s,v(r/c): 0.01 MB Dynamical RAM for : 0.00 MB Dynamical RAM for psi: 0.09 MB Dynamical RAM for hpsi: 0.09 MB Dynamical RAM for spsi: 0.09 MB Dynamical RAM for wfcinit/wfcrot: 0.10 MB Dynamical RAM for addusdens: 2.09 MB Estimated static dynamical RAM per process > 2.20 MB Estimated max dynamical RAM per process > 4.30 MB Check: negative core charge= -0.000002 The potential is recalculated from file : ./sic.save/charge-density Starting wfcs are 8 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 of 27 total cpu time spent up to now is 0.6 secs Computing kpt #: 2 of 27 total cpu time spent up to now is 0.6 secs Computing kpt #: 3 of 27 total cpu time spent up to now is 0.6 secs Computing kpt #: 4 of 27 total cpu time spent up to now is 0.6 secs Computing kpt #: 5 of 27 total cpu time spent up to now is 0.6 secs Computing kpt #: 6 of 27 total cpu time spent up to now is 0.7 secs Computing kpt #: 7 of 27 total cpu time spent up to now is 0.7 secs Computing kpt #: 8 of 27 total cpu time spent up to now is 0.7 secs Computing kpt #: 9 of 27 total cpu time spent up to now is 0.7 secs Computing kpt #: 10 of 27 total cpu time spent up to now is 0.7 secs Computing kpt #: 11 of 27 total cpu time spent up to now is 0.7 secs Computing kpt #: 12 of 27 total cpu time spent up to now is 0.8 secs Computing kpt #: 13 of 27 total cpu time spent up to now is 0.8 secs Computing kpt #: 14 of 27 total cpu time spent up to now is 0.8 secs Computing kpt #: 15 of 27 total cpu time spent up to now is 0.8 secs Computing kpt #: 16 of 27 total cpu time spent up to now is 0.8 secs Computing kpt #: 17 of 27 total cpu time spent up to now is 0.8 secs Computing kpt #: 18 of 27 total cpu time spent up to now is 0.9 secs Computing kpt #: 19 of 27 total cpu time spent up to now is 0.9 secs Computing kpt #: 20 of 27 total cpu time spent up to now is 0.9 secs Computing kpt #: 21 of 27 total cpu time spent up to now is 0.9 secs Computing kpt #: 22 of 27 total cpu time spent up to now is 0.9 secs Computing kpt #: 23 of 27 total cpu time spent up to now is 0.9 secs Computing kpt #: 24 of 27 total cpu time spent up to now is 1.0 secs Computing kpt #: 25 of 27 total cpu time spent up to now is 1.0 secs Computing kpt #: 26 of 27 total cpu time spent up to now is 1.0 secs Computing kpt #: 27 of 27 total cpu time spent up to now is 1.0 secs ethr = 1.25E-12, avg # of iterations = 14.4 total cpu time spent up to now is 1.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 387 PWs) bands (ev): -5.8991 9.5160 9.5160 9.5160 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.3333 0.3333-0.3333 ( 389 PWs) bands (ev): -3.8294 3.3222 8.6634 8.6634 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.6667 0.6667-0.6667 ( 389 PWs) bands (ev): -3.8294 3.3222 8.6634 8.6634 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.3333 0.3333 0.3333 ( 389 PWs) bands (ev): -3.8294 3.3222 8.6634 8.6634 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.6667 0.0000 ( 387 PWs) bands (ev): -3.1193 4.4527 6.8890 6.8890 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.3333 1.0000-0.3333 ( 389 PWs) bands (ev): -1.2467 2.4493 3.8572 7.3262 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.6667 0.6667 0.6667 ( 389 PWs) bands (ev): -3.8294 3.3222 8.6634 8.6634 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.3333 1.0000 0.3333 ( 389 PWs) bands (ev): -1.2467 2.4493 3.8572 7.3262 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.0000 1.3333 0.0000 ( 387 PWs) bands (ev): -3.1193 4.4527 6.8890 6.8890 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.3333-0.3333 0.3333 ( 389 PWs) bands (ev): -3.8294 3.3222 8.6634 8.6634 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.6667 0.0000 0.0000 ( 387 PWs) bands (ev): -3.1193 4.4527 6.8890 6.8890 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-1.0000 0.3333-0.3333 ( 389 PWs) bands (ev): -1.2467 2.4493 3.8572 7.3262 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000 0.6667 ( 387 PWs) bands (ev): -3.1193 4.4527 6.8890 6.8890 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.3333 0.3333 0.3333 ( 389 PWs) bands (ev): -3.8294 3.3222 8.6634 8.6634 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.6667 0.6667-0.0000 ( 389 PWs) bands (ev): -1.2467 2.4493 3.8572 7.3262 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.3333 0.3333 1.0000 ( 389 PWs) bands (ev): -1.2467 2.4493 3.8572 7.3262 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.6667 0.6667 ( 389 PWs) bands (ev): -1.2467 2.4493 3.8572 7.3262 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.3333 1.0000 0.3333 ( 389 PWs) bands (ev): -1.2467 2.4493 3.8572 7.3262 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.6667-0.6667 0.6667 ( 389 PWs) bands (ev): -3.8294 3.3222 8.6634 8.6634 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-1.0000-0.3333 0.3333 ( 389 PWs) bands (ev): -1.2467 2.4493 3.8572 7.3262 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-1.3333 0.0000 0.0000 ( 387 PWs) bands (ev): -3.1193 4.4527 6.8890 6.8890 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.3333-0.3333 1.0000 ( 389 PWs) bands (ev): -1.2467 2.4493 3.8572 7.3262 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.6667-0.0000 0.6667 ( 389 PWs) bands (ev): -1.2467 2.4493 3.8572 7.3262 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-1.0000 0.3333 0.3333 ( 389 PWs) bands (ev): -1.2467 2.4493 3.8572 7.3262 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000 1.3333 ( 387 PWs) bands (ev): -3.1193 4.4527 6.8890 6.8890 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.3333 0.3333 1.0000 ( 389 PWs) bands (ev): -1.2467 2.4493 3.8572 7.3262 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.6667 0.6667 0.6667 ( 389 PWs) bands (ev): -3.8294 3.3222 8.6634 8.6634 occupation numbers 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 9.5160 Writing output data file sic.save/ init_run : 0.21s CPU 0.22s WALL ( 1 calls) electrons : 0.42s CPU 0.44s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) wfcinit:atom : 0.00s CPU 0.00s WALL ( 27 calls) wfcinit:wfcr : 0.05s CPU 0.05s WALL ( 27 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) hinit0 : 0.20s CPU 0.20s WALL ( 1 calls) Called by electrons: c_bands : 0.42s CPU 0.44s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.00s CPU 0.00s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 27 calls) cegterg : 0.36s CPU 0.38s WALL ( 27 calls) Called by sum_band: Called by *egterg: h_psi : 0.36s CPU 0.38s WALL ( 443 calls) s_psi : 0.01s CPU 0.01s WALL ( 443 calls) g_psi : 0.00s CPU 0.00s WALL ( 389 calls) cdiaghg : 0.01s CPU 0.01s WALL ( 416 calls) cegterg:over : 0.01s CPU 0.01s WALL ( 389 calls) cegterg:upda : 0.01s CPU 0.01s WALL ( 389 calls) cegterg:last : 0.00s CPU 0.01s WALL ( 133 calls) Called by h_psi: h_psi:pot : 0.36s CPU 0.38s WALL ( 443 calls) h_psi:calbec : 0.01s CPU 0.01s WALL ( 443 calls) vloc_psi : 0.35s CPU 0.36s WALL ( 443 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 443 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 443 calls) fft : 0.00s CPU 0.00s WALL ( 12 calls) fftw : 0.32s CPU 0.33s WALL ( 3438 calls) davcio : 0.00s CPU 0.00s WALL ( 54 calls) Parallel routines PWSCF : 0.98s CPU 1.01s WALL This run was terminated on: 11:28:24 18Jul2019 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=