Program PWSCF v.6.3MaX starts on 16May2019 at 9:36:38 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 & OpenMP), running on 12 processor cores Number of MPI processes: 12 Threads/MPI process: 1 MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 12 Waiting for input... Reading input from standard input Warning: card &IONS ignored Warning: card / ignored Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Si.pbe-mt_fhi.UPF: wavefunction(s) 4f renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs) Found symmetry operation: I + ( 0.0000 -0.5000 -0.5000) This is a supercell, fractional translations are disabled Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 83 83 24 1989 1989 322 Max 85 85 25 1990 1990 327 Sum 1005 1005 293 23871 23871 3887 bravais-lattice index = 1 lattice parameter (alat) = 10.2612 a.u. unit-cell volume = 1080.4299 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 1 number of electrons = 32.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 120.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.5000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 10.261217 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) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) 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 1.000000 ) PseudoPot. # 1 for Si read from file: ./Si.pbe-mt_fhi.UPF MD5 check sum: 259057c2adf9952f9ced37ae3d9e311d Pseudo is Norm-conserving, Zval = 4.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.2 Using radial grid of 495 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 3 atomic species valence mass pseudopotential Si 4.00 28.08600 Si( 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) = ( -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) 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) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 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 0 -1 ) ( -1 0 0 ) ( 0 1 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) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) 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 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) 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 1 0 ) ( 0 0 1 ) ( 1 0 0 ) 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) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) 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 -1 0 ) ( 0 0 1 ) ( -1 0 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) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 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) = ( 0 1 0 ) ( 1 0 0 ) ( 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 ) ( -1 0 0 ) ( 0 0 -1 ) 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) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) 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) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 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) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) 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 0 1 ) ( 0 -1 0 ) ( -1 0 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 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) 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 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) 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) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 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) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) 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 0 0 ) ( 0 0 -1 ) ( 0 1 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 Si tau( 2) = ( 0.0000000 0.5000000 0.5000000 ) 3 Si tau( 3) = ( 0.5000000 0.0000000 0.5000000 ) 4 Si tau( 4) = ( 0.5000000 0.5000000 0.0000000 ) 5 Si tau( 5) = ( 0.7500000 0.2500000 0.7500000 ) 6 Si tau( 6) = ( 0.2500000 0.2500000 0.2500000 ) 7 Si tau( 7) = ( 0.2500000 0.7500000 0.7500000 ) 8 Si tau( 8) = ( 0.7500000 0.7500000 0.2500000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si tau( 2) = ( 0.0000000 0.5000000 0.5000000 ) 3 Si tau( 3) = ( 0.5000000 0.0000000 0.5000000 ) 4 Si tau( 4) = ( 0.5000000 0.5000000 0.0000000 ) 5 Si tau( 5) = ( 0.7500000 0.2500000 0.7500000 ) 6 Si tau( 6) = ( 0.2500000 0.2500000 0.2500000 ) 7 Si tau( 7) = ( 0.2500000 0.7500000 0.7500000 ) 8 Si tau( 8) = ( 0.7500000 0.7500000 0.2500000 ) number of k points= 20 gaussian smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0312500 k( 2) = ( 0.0625000 0.0625000 0.1875000), wk = 0.0937500 k( 3) = ( 0.0625000 0.0625000 0.3125000), wk = 0.0937500 k( 4) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0937500 k( 5) = ( 0.0625000 0.1875000 0.1875000), wk = 0.0937500 k( 6) = ( 0.0625000 0.1875000 0.3125000), wk = 0.1875000 k( 7) = ( 0.0625000 0.1875000 0.4375000), wk = 0.1875000 k( 8) = ( 0.0625000 0.3125000 0.3125000), wk = 0.0937500 k( 9) = ( 0.0625000 0.3125000 0.4375000), wk = 0.1875000 k( 10) = ( 0.0625000 0.4375000 0.4375000), wk = 0.0937500 k( 11) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0312500 k( 12) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0937500 k( 13) = ( 0.1875000 0.1875000 0.4375000), wk = 0.0937500 k( 14) = ( 0.1875000 0.3125000 0.3125000), wk = 0.0937500 k( 15) = ( 0.1875000 0.3125000 0.4375000), wk = 0.1875000 k( 16) = ( 0.1875000 0.4375000 0.4375000), wk = 0.0937500 k( 17) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0312500 k( 18) = ( 0.3125000 0.3125000 0.4375000), wk = 0.0937500 k( 19) = ( 0.3125000 0.4375000 0.4375000), wk = 0.0937500 k( 20) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0312500 cryst. coord. k( 1) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0312500 k( 2) = ( 0.0625000 0.0625000 0.1875000), wk = 0.0937500 k( 3) = ( 0.0625000 0.0625000 0.3125000), wk = 0.0937500 k( 4) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0937500 k( 5) = ( 0.0625000 0.1875000 0.1875000), wk = 0.0937500 k( 6) = ( 0.0625000 0.1875000 0.3125000), wk = 0.1875000 k( 7) = ( 0.0625000 0.1875000 0.4375000), wk = 0.1875000 k( 8) = ( 0.0625000 0.3125000 0.3125000), wk = 0.0937500 k( 9) = ( 0.0625000 0.3125000 0.4375000), wk = 0.1875000 k( 10) = ( 0.0625000 0.4375000 0.4375000), wk = 0.0937500 k( 11) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0312500 k( 12) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0937500 k( 13) = ( 0.1875000 0.1875000 0.4375000), wk = 0.0937500 k( 14) = ( 0.1875000 0.3125000 0.3125000), wk = 0.0937500 k( 15) = ( 0.1875000 0.3125000 0.4375000), wk = 0.1875000 k( 16) = ( 0.1875000 0.4375000 0.4375000), wk = 0.0937500 k( 17) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0312500 k( 18) = ( 0.3125000 0.3125000 0.4375000), wk = 0.0937500 k( 19) = ( 0.3125000 0.4375000 0.4375000), wk = 0.0937500 k( 20) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0312500 Dense grid: 23871 G-vectors FFT dimensions: ( 36, 36, 36) Dynamical RAM for wfc: 0.08 MB Dynamical RAM for wfc (w. buffer): 1.60 MB Dynamical RAM for str. fact: 0.03 MB Dynamical RAM for local pot: 0.00 MB Dynamical RAM for nlocal pot: 0.33 MB Dynamical RAM for qrad: 0.57 MB Dynamical RAM for rho,v,vnew: 0.18 MB Dynamical RAM for rhoin: 0.06 MB Dynamical RAM for rho*nmix: 0.49 MB Dynamical RAM for G-vectors: 0.13 MB Dynamical RAM for h,s,v(r/c): 0.07 MB Dynamical RAM for : 0.03 MB Dynamical RAM for psi: 0.30 MB Dynamical RAM for hpsi: 0.30 MB Dynamical RAM for wfcinit/wfcrot: 1.35 MB Estimated static dynamical RAM per process > 3.60 MB Estimated max dynamical RAM per process > 4.95 MB Estimated total dynamical RAM > 59.37 MB Initial potential from superposition of free atoms starting charge 31.99436, renormalised to 32.00000 Starting wfcs are 128 randomized atomic wfcs total cpu time spent up to now is 0.8 secs Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.84E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1.2 secs total energy = -63.03556761 Ry Harris-Foulkes estimate = -63.07737528 Ry estimated scf accuracy < 0.22410802 Ry iteration # 2 ecut= 30.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 7.00E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1.4 secs total energy = -63.03456368 Ry Harris-Foulkes estimate = -63.04036515 Ry estimated scf accuracy < 0.04140685 Ry iteration # 3 ecut= 30.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.29E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1.6 secs total energy = -63.03690364 Ry Harris-Foulkes estimate = -63.03697002 Ry estimated scf accuracy < 0.00069525 Ry iteration # 4 ecut= 30.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 2.17E-06, avg # of iterations = 3.6 total cpu time spent up to now is 2.0 secs total energy = -63.03721122 Ry Harris-Foulkes estimate = -63.03721543 Ry estimated scf accuracy < 0.00001442 Ry iteration # 5 ecut= 30.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 4.50E-08, avg # of iterations = 2.5 total cpu time spent up to now is 2.3 secs total energy = -63.03721596 Ry Harris-Foulkes estimate = -63.03721580 Ry estimated scf accuracy < 0.00000097 Ry iteration # 6 ecut= 30.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 3.03E-09, avg # of iterations = 2.0 total cpu time spent up to now is 2.6 secs total energy = -63.03721606 Ry Harris-Foulkes estimate = -63.03721632 Ry estimated scf accuracy < 0.00000062 Ry iteration # 7 ecut= 30.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.95E-09, avg # of iterations = 1.6 total cpu time spent up to now is 2.9 secs End of self-consistent calculation k = 0.0625 0.0625 0.0625 ( 2981 PWs) bands (ev): -5.6859 -2.0459 -2.0459 -2.0459 -1.0883 -1.0883 -1.0883 3.1775 3.1775 3.1775 3.4169 3.4169 3.4169 5.6960 6.1418 6.1418 6.9692 6.9692 6.9692 7.3315 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 k = 0.0625 0.0625 0.1875 ( 2995 PWs) bands (ev): -5.5497 -2.9160 -1.9922 -1.9922 -1.0694 -1.0694 -0.0692 2.7475 2.7475 3.2905 3.2905 3.3173 3.5396 4.9464 5.7082 5.8749 6.9776 7.4104 7.4104 7.6854 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 k = 0.0625 0.0625 0.3125 ( 3001 PWs) bands (ev): -5.2782 -3.6851 -1.9082 -1.9082 -1.0473 -1.0473 0.9876 2.3711 2.3711 2.9868 2.9868 3.5970 3.7825 4.0556 5.1424 5.2339 7.1136 8.2058 8.2663 8.3676 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 k = 0.0625 0.0625 0.4375 ( 2975 PWs) bands (ev): -4.8734 -4.3401 -1.8414 -1.8414 -1.0371 -1.0371 2.0503 2.1681 2.1681 2.7649 2.7649 3.0832 4.0170 4.1400 4.5726 4.6010 7.3825 7.7610 9.0421 9.6053 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 k = 0.0625 0.1875 0.1875 ( 2999 PWs) bands (ev): -5.4149 -2.8282 -2.8282 -2.0099 -1.0203 -0.1328 -0.1328 2.2755 2.9085 2.9085 3.4519 3.4519 3.6324 4.1873 5.3236 6.0244 7.2479 7.5022 7.5022 8.3981 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 k = 0.0625 0.1875 0.3125 ( 2998 PWs) bands (ev): -5.1459 -3.5780 -2.6649 -2.0842 -0.9056 -0.2752 0.8010 2.0034 2.4967 3.2173 3.2772 3.3694 3.6103 3.7872 4.7391 5.6427 7.6971 7.7804 8.4761 8.7821 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 k = 0.0625 0.1875 0.4375 ( 2993 PWs) bands (ev): -4.7462 -4.2210 -2.4541 -2.2417 -0.7175 -0.4870 1.6955 1.9767 2.1643 2.5440 3.2500 3.4021 3.6452 4.1612 4.3066 4.9709 7.9952 8.3760 8.8248 9.5677 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 k = 0.0625 0.3125 0.3125 ( 2992 PWs) bands (ev): -4.8833 -3.3703 -3.3703 -2.3811 -0.6558 0.4687 0.4687 1.8835 2.6167 2.7476 2.7476 3.8250 3.8250 4.0429 4.1586 5.7171 7.7243 8.6872 8.6872 9.1405 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 k = 0.0625 0.3125 0.4375 ( 3002 PWs) bands (ev): -4.4945 -3.9865 -3.0792 -2.7337 -0.3217 0.0690 1.1788 1.8859 2.0041 2.3141 3.1188 3.5978 3.9615 4.1059 4.5421 5.2633 8.3407 8.9824 9.2596 9.4361 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 k = 0.0625 0.4375 0.4375 ( 3010 PWs) bands (ev): -4.1241 -3.6465 -3.6465 -3.2189 0.1291 0.6362 0.6362 1.2399 2.2333 2.6215 2.6215 3.0616 4.5987 4.7013 4.7013 5.2043 8.3573 8.9610 8.9914 8.9914 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 k = 0.1875 0.1875 0.1875 ( 3019 PWs) bands (ev): -5.2815 -2.7646 -2.7646 -2.7646 -0.2402 -0.2402 -0.2402 2.5499 2.5499 2.5499 3.4539 3.7492 3.7492 3.7492 5.6952 5.6952 7.4005 7.4005 7.4005 8.4866 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 k = 0.1875 0.1875 0.3125 ( 2997 PWs) bands (ev): -5.0158 -3.4821 -2.6629 -2.6629 -0.4160 -0.4160 0.5221 2.3650 2.3650 2.6785 3.0909 3.7556 3.7556 3.9793 5.2211 5.4287 7.6915 7.9303 7.9303 8.6060 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 k = 0.1875 0.1875 0.4375 ( 2991 PWs) bands (ev): -4.6227 -4.1076 -2.5805 -2.5805 -0.5579 -0.5579 1.2359 1.9413 2.3224 2.3224 3.6418 3.6418 3.8417 4.3146 4.6845 4.7389 8.0835 8.4944 8.9566 8.9566 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 k = 0.1875 0.3125 0.3125 ( 3001 PWs) bands (ev): -4.7588 -3.3031 -3.3031 -2.7070 -0.5502 0.1121 0.1121 1.9410 2.4024 2.9820 2.9820 4.0605 4.0605 4.1442 4.8334 5.5574 7.8766 8.2143 8.2143 8.4876 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 k = 0.1875 0.3125 0.4375 ( 3000 PWs) bands (ev): -4.3792 -3.8879 -3.0727 -2.8501 -0.5155 -0.2719 0.6595 1.2637 2.5806 2.8080 3.6684 4.1293 4.2211 4.2855 4.5521 5.1635 8.4656 8.5747 8.7348 9.1935 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 k = 0.1875 0.4375 0.4375 ( 3009 PWs) bands (ev): -4.0249 -3.5779 -3.5779 -3.2113 -0.2771 0.1315 0.1315 0.6482 2.9157 3.3007 3.3007 3.7957 4.6642 4.7469 4.7469 5.1901 8.4413 8.7426 8.9485 8.9486 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 k = 0.3125 0.3125 0.3125 ( 3001 PWs) bands (ev): -4.5131 -3.1958 -3.1958 -3.1958 -0.3054 -0.3054 -0.3054 1.2271 3.2223 3.2223 3.2223 4.3403 4.3403 4.3403 5.2780 5.2780 8.0378 8.1526 8.1526 8.1526 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 k = 0.3125 0.3125 0.4375 ( 3009 PWs) bands (ev): -4.1554 -3.7041 -3.1088 -3.1088 -0.5723 -0.5723 0.0805 0.5964 3.3786 3.3786 4.1426 4.4566 4.4566 4.6159 4.9434 4.9600 8.2574 8.4281 8.6522 8.6522 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 k = 0.3125 0.4375 0.4375 ( 3015 PWs) bands (ev): -3.8402 -3.4690 -3.4690 -3.2454 -0.6187 -0.3777 -0.3777 0.0302 3.8199 4.1133 4.1133 4.6174 4.7817 4.8214 4.8214 5.1458 8.1734 8.4703 8.5402 8.5402 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 k = 0.4375 0.4375 0.4375 ( 3019 PWs) bands (ev): -3.6041 -3.3804 -3.3804 -3.3804 -0.6835 -0.6835 -0.6835 -0.4438 4.6696 4.6696 4.6696 4.9241 4.9241 4.9241 5.0553 5.0553 7.7849 8.0928 8.0928 8.0928 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 the Fermi energy is 6.7552 ev ! total energy = -63.03721612 Ry Harris-Foulkes estimate = -63.03721612 Ry estimated scf accuracy < 4.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 19.05671596 Ry hartree contribution = 4.37361853 Ry xc contribution = -19.27180245 Ry ewald contribution = -67.19574816 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file SI.save/ init_run : 0.58s CPU 0.66s WALL ( 1 calls) electrons : 2.00s CPU 2.10s WALL ( 1 calls) Called by init_run: wfcinit : 0.56s CPU 0.62s WALL ( 1 calls) wfcinit:atom : 0.00s CPU 0.00s WALL ( 20 calls) wfcinit:wfcr : 0.52s CPU 0.59s WALL ( 20 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) hinit0 : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 1.73s CPU 1.82s WALL ( 8 calls) sum_band : 0.24s CPU 0.25s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.02s CPU 0.02s WALL ( 8 calls) mix_rho : 0.00s CPU 0.00s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.04s WALL ( 340 calls) cegterg : 1.59s CPU 1.66s WALL ( 160 calls) Called by sum_band: Called by *egterg: h_psi : 1.44s CPU 1.52s WALL ( 477 calls) g_psi : 0.00s CPU 0.01s WALL ( 297 calls) cdiaghg : 0.49s CPU 0.53s WALL ( 437 calls) cegterg:over : 0.06s CPU 0.06s WALL ( 297 calls) cegterg:upda : 0.02s CPU 0.03s WALL ( 297 calls) cegterg:last : 0.02s CPU 0.01s WALL ( 160 calls) cdiaghg:chol : 0.04s CPU 0.04s WALL ( 437 calls) cdiaghg:inve : 0.02s CPU 0.01s WALL ( 437 calls) cdiaghg:para : 0.05s CPU 0.06s WALL ( 874 calls) Called by h_psi: h_psi:pot : 1.44s CPU 1.52s WALL ( 477 calls) h_psi:calbec : 0.08s CPU 0.09s WALL ( 477 calls) vloc_psi : 1.28s CPU 1.36s WALL ( 477 calls) add_vuspsi : 0.07s CPU 0.06s WALL ( 477 calls) General routines calbec : 0.08s CPU 0.09s WALL ( 477 calls) fft : 0.01s CPU 0.02s WALL ( 81 calls) ffts : 0.00s CPU 0.00s WALL ( 8 calls) fftw : 1.37s CPU 1.46s WALL ( 23496 calls) Parallel routines fft_scatt_xy : 0.15s CPU 0.15s WALL ( 23585 calls) fft_scatt_yz : 0.66s CPU 0.76s WALL ( 23585 calls) PWSCF : 2.68s CPU 3.01s WALL This run was terminated on: 9:36:41 16May2019 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=