Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:27: 8 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), running on 36 processors 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 k-point group (pool) 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 19 19 5 688 688 107 Max 21 21 6 694 694 114 Sum 721 721 211 24869 24869 4019 bravais-lattice index = 14 lattice parameter (alat) = 5.6900 a.u. unit-cell volume = 257.2396 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 5.689965 celldm(2)= 1.000000 celldm(3)= 1.612421 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 1.612421 ) 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 0.620185 ) PseudoPot. # 1 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 Cs 9.00 132.90550 Cs( 1.00) 24 Sym. Ops., with inversion, found (12 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 ) ( -0.8062106 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8062106 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -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 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8062106 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8062106 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 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 ) ( 0.8062106 ) isym = 10 180 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 ) ( 0.8062106 ) isym = 11 180 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 = 12 180 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 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8062106 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8062106 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8062106 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8062106 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8062106 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8062106 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 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 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] 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 0.1240371), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.2480742), wk = 0.0049383 k( 4) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1283001 0.1240371), wk = 0.0296296 k( 6) = ( 0.0000000 0.1283001 0.2480742), wk = 0.0296296 k( 7) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2566001 0.1240371), wk = 0.0296296 k( 9) = ( 0.0000000 0.2566001 0.2480742), wk = 0.0296296 k( 10) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3849002 0.1240371), wk = 0.0296296 k( 12) = ( 0.0000000 0.3849002 0.2480742), wk = 0.0296296 k( 13) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.5132002 0.1240371), wk = 0.0296296 k( 15) = ( 0.0000000 0.5132002 0.2480742), wk = 0.0296296 k( 16) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1924501 0.1240371), wk = 0.0296296 k( 18) = ( 0.1111111 0.1924501 0.2480742), wk = 0.0296296 k( 19) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.3207501 0.1240371), wk = 0.0592593 k( 21) = ( 0.1111111 0.3207501 0.2480742), wk = 0.0592593 k( 22) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.4490502 0.1240371), wk = 0.0592593 k( 24) = ( 0.1111111 0.4490502 0.2480742), wk = 0.0592593 k( 25) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.5773503 0.1240371), wk = 0.0296296 k( 27) = ( 0.1111111 0.5773503 0.2480742), wk = 0.0296296 k( 28) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.3849002 0.1240371), wk = 0.0296296 k( 30) = ( 0.2222222 0.3849002 0.2480742), wk = 0.0296296 k( 31) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.5132002 0.1240371), wk = 0.0592593 k( 33) = ( 0.2222222 0.5132002 0.2480742), wk = 0.0592593 k( 34) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.5773503 0.1240371), wk = 0.0098765 k( 36) = ( 0.3333333 0.5773503 0.2480742), 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: 24869 G-vectors FFT dimensions: ( 36, 36, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 186, 26) NL pseudopotentials 0.18 Mb ( 93, 124) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 689) G-vector shells 0.00 Mb ( 325) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.30 Mb ( 186, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.10 Mb ( 124, 2, 26) Arrays for rho mixing 0.32 Mb ( 2592, 8) Initial potential from superposition of free atoms starting charge 17.92362, renormalised to 18.00000 Starting wfc are 20 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 1.2 secs per-process dynamical memory: 18.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 total cpu time spent up to now is 4.0 secs total energy = -78.16687192 Ry Harris-Foulkes estimate = -78.27476255 Ry estimated scf accuracy < 0.18202344 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 2.6 total cpu time spent up to now is 5.6 secs total energy = -78.19736470 Ry Harris-Foulkes estimate = -78.19740890 Ry estimated scf accuracy < 0.00036501 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.03E-06, avg # of iterations = 12.0 total cpu time spent up to now is 9.5 secs total energy = -78.19954252 Ry Harris-Foulkes estimate = -78.19954429 Ry estimated scf accuracy < 0.00001729 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.60E-08, avg # of iterations = 2.8 total cpu time spent up to now is 11.2 secs total energy = -78.19954589 Ry Harris-Foulkes estimate = -78.19954569 Ry estimated scf accuracy < 0.00000079 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-09, avg # of iterations = 3.6 total cpu time spent up to now is 13.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3057 PWs) bands (ev): -4.6716 -4.6716 -0.9623 -0.9623 5.4791 5.4791 14.0650 14.0650 15.0068 15.0068 15.2887 15.2887 17.0291 17.0291 17.2597 17.2597 22.2114 22.2114 24.9388 24.9388 25.4307 25.4307 25.5198 25.5199 27.1352 27.1353 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 0.0000 0.0000 k = 0.0000 0.0000 0.1240 ( 3098 PWs) bands (ev): -4.4470 -4.4470 -1.5923 -1.5923 6.5513 6.5513 14.2103 14.2103 14.3744 14.3744 15.4400 15.4400 16.2258 16.2258 16.8510 16.8510 22.4221 22.4221 24.9140 24.9140 25.1294 25.1294 25.2377 25.2377 26.3932 26.3932 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 0.0000 0.0000 k = 0.0000 0.0000 0.2481 ( 3104 PWs) bands (ev): -3.7887 -3.7887 -2.7637 -2.7637 9.0060 9.0060 11.9593 11.9593 14.6162 14.6162 15.2219 15.2219 15.8518 15.8518 16.3923 16.3923 23.0493 23.0493 24.0410 24.0411 25.0353 25.0353 25.1600 25.1600 25.5554 25.5557 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 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 3102 PWs) bands (ev): -4.4348 -4.4348 -0.7813 -0.7813 5.7222 5.7222 12.8719 12.8719 13.9696 13.9696 14.9214 14.9214 16.3032 16.3032 17.0112 17.0112 22.6836 22.6836 24.1731 24.1731 25.9335 25.9335 25.9475 25.9475 26.4521 26.4521 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 0.0000 0.0000 k = 0.0000 0.1283 0.1240 ( 3087 PWs) bands (ev): -4.2119 -4.2119 -1.3948 -1.3948 6.7578 6.7578 13.0525 13.0525 13.7622 13.7622 14.6807 14.6807 15.7080 15.7080 16.4493 16.4493 22.7052 22.7052 24.2375 24.2375 24.9805 24.9805 25.5654 25.5654 25.6799 25.6799 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 0.0000 0.0000 k = 0.0000 0.1283 0.2481 ( 3083 PWs) bands (ev): -3.5594 -3.5594 -2.5460 -2.5460 9.1162 9.1162 11.8500 11.8500 13.6164 13.6164 14.3889 14.3889 15.1104 15.1104 15.7124 15.7124 22.8534 22.8534 23.5031 23.5031 25.0589 25.0589 25.3947 25.3947 25.7979 25.7979 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 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 3112 PWs) bands (ev): -3.7424 -3.7424 -0.2972 -0.2972 6.4289 6.4289 10.1861 10.1861 12.4450 12.4450 13.4199 13.4199 15.2368 15.2368 16.2901 16.2901 21.0425 21.0425 23.9445 23.9445 24.8858 24.8858 26.0631 26.0632 26.8626 26.8627 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1240 ( 3102 PWs) bands (ev): -3.5258 -3.5258 -0.8503 -0.8503 7.2757 7.2757 10.5085 10.5085 11.9716 11.9716 13.4426 13.4426 14.8936 14.8936 15.8974 15.8974 21.1486 21.1486 23.3940 23.3940 23.8535 23.8535 26.5338 26.5338 27.0643 27.0643 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.2481 ( 3095 PWs) bands (ev): -2.8946 -2.8946 -1.9252 -1.9252 9.0298 9.0298 10.6459 10.6459 11.6597 11.6597 13.3671 13.3671 14.0815 14.0815 14.8809 14.8809 21.3109 21.3109 22.2349 22.2349 24.7681 24.7681 26.7533 26.7533 27.4882 27.4882 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 3114 PWs) bands (ev): -2.6711 -2.6711 0.2341 0.2341 7.3432 7.3432 8.0045 8.0045 10.2869 10.2869 12.3558 12.3558 13.8398 13.8398 15.4522 15.4522 19.7757 19.7757 22.7683 22.7683 24.1467 24.1467 25.2632 25.2632 27.2075 27.2075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1240 ( 3124 PWs) bands (ev): -2.4708 -2.4708 -0.1707 -0.1707 7.0952 7.0952 9.1436 9.1436 9.7172 9.7172 12.5296 12.5296 14.0651 14.0651 15.1639 15.1639 20.0276 20.0276 21.7923 21.7923 23.5548 23.5548 26.0632 26.0632 26.7360 26.7361 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 0.9475 0.9475 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2481 ( 3118 PWs) bands (ev): -1.8954 -1.8954 -1.0440 -1.0440 7.4599 7.4599 8.3776 8.3776 11.4399 11.4399 13.0068 13.0068 13.5232 13.5232 14.3264 14.3264 20.3660 20.3660 21.4975 21.4975 22.6251 22.6251 25.1668 25.1668 28.0705 28.0705 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 3106 PWs) bands (ev): -1.5100 -1.5100 0.2684 0.2684 6.6362 6.6362 8.2599 8.2599 9.1051 9.1051 11.8679 11.8679 12.2642 12.2642 14.9995 14.9995 19.1500 19.1500 22.2634 22.2634 23.7364 23.7364 24.8544 24.8544 28.1400 28.1401 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.1240 ( 3115 PWs) bands (ev): -1.3480 -1.3480 0.1124 0.1124 6.1457 6.1457 7.6887 7.6887 10.1011 10.1011 12.0870 12.0870 13.0228 13.0228 14.6432 14.6432 19.4455 19.4455 21.0742 21.0742 23.9298 23.9298 25.6977 25.6978 26.2302 26.2303 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.2481 ( 3112 PWs) bands (ev): -0.9064 -0.9064 -0.3365 -0.3365 5.9868 5.9868 6.6046 6.6046 11.9366 11.9366 12.7718 12.7718 13.2695 13.2695 14.1088 14.1088 20.1601 20.1601 20.8260 20.8260 21.8838 21.8838 23.2039 23.2039 27.8285 27.8286 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 0.0212 0.0212 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 3090 PWs) bands (ev): -3.9697 -3.9697 -0.4466 -0.4466 6.1984 6.1984 11.2370 11.2370 12.2874 12.2874 14.2876 14.2876 15.3632 15.3632 16.3267 16.3267 22.8897 22.8897 23.3740 23.3740 24.6006 24.6006 25.2469 25.2469 26.8265 26.8266 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 0.0000 0.0000 k = 0.1111 0.1925 0.1240 ( 3097 PWs) bands (ev): -3.7507 -3.7507 -1.0222 -1.0222 7.1312 7.1312 11.4932 11.4932 12.2206 12.2206 13.7645 13.7645 15.0196 15.0196 15.9154 15.9154 22.9809 22.9809 23.1105 23.1105 24.2150 24.2150 25.4459 25.4459 26.4308 26.4308 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 0.0000 0.0000 k = 0.1111 0.1925 0.2481 ( 3096 PWs) bands (ev): -3.1116 -3.1116 -2.1258 -2.1258 9.1796 9.1796 11.2197 11.2197 12.2644 12.2644 13.2704 13.2704 14.3134 14.3134 14.7994 14.7994 22.7161 22.7161 22.8924 22.8924 25.0349 25.0349 25.2940 25.2940 26.8199 26.8200 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 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 3100 PWs) bands (ev): -3.0813 -3.0813 0.0815 0.0815 7.0850 7.0850 8.9993 8.9993 10.5946 10.5946 12.6834 12.6834 14.2171 14.2171 15.1567 15.1567 21.7095 21.7095 22.4856 22.4856 24.8217 24.8217 25.2009 25.2009 27.0190 27.0190 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.1240 ( 3109 PWs) bands (ev): -2.8733 -2.8733 -0.3930 -0.3930 7.5082 7.5082 9.6009 9.6009 10.4017 10.4017 12.2874 12.2874 13.9725 13.9725 15.2478 15.2478 21.7874 21.7874 22.7600 22.7600 23.7375 23.7375 25.1243 25.1243 26.5862 26.5862 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 0.9628 0.9628 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.2481 ( 3111 PWs) bands (ev): -2.2714 -2.2714 -1.3633 -1.3633 8.3718 8.3718 9.4156 9.4156 11.2960 11.2960 12.3795 12.3795 13.2755 13.2755 14.3554 14.3554 21.8652 21.8652 22.6218 22.6218 23.9775 23.9776 26.0034 26.0034 26.9250 26.9250 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 0.0780 0.0780 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 3112 PWs) bands (ev): -1.9128 -1.9128 0.3894 0.3894 7.1255 7.1255 8.3627 8.3627 9.2589 9.2589 11.2820 11.2820 12.8580 12.8580 14.2033 14.2033 20.8961 20.8961 21.2532 21.2532 25.1569 25.1569 25.7202 25.7202 28.6927 28.6928 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.1240 ( 3111 PWs) bands (ev): -1.7325 -1.7325 0.1264 0.1264 6.6760 6.6760 8.4432 8.4432 9.7478 9.7478 11.3667 11.3667 13.0961 13.0961 14.2975 14.2975 21.0737 21.0737 21.5021 21.5021 24.2181 24.2181 24.8050 24.8050 27.5676 27.5677 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 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.2481 ( 3112 PWs) bands (ev): -1.2263 -1.2263 -0.5198 -0.5198 6.7087 6.7087 7.4361 7.4361 11.0469 11.0469 12.0394 12.0394 12.9060 12.9060 14.3810 14.3810 21.2259 21.2259 22.2911 22.2911 22.4331 22.4331 24.4207 24.4207 26.1335 26.1335 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 3090 PWs) bands (ev): -1.1047 -1.1047 0.2013 0.2013 6.7124 6.7124 8.1672 8.1672 9.4732 9.4732 10.8875 10.8875 11.8020 11.8020 13.9117 13.9117 20.6257 20.6257 20.8646 20.8646 25.0782 25.0782 26.0124 26.0124 29.3565 29.3565 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.1240 ( 3111 PWs) bands (ev): -0.9646 -0.9646 0.1179 0.1179 6.2386 6.2386 7.5133 7.5133 10.0398 10.0398 11.4916 11.4916 12.4224 12.4224 13.7897 13.7897 20.8816 20.8816 21.0482 21.0482 24.5538 24.5538 25.1247 25.1247 26.2291 26.2291 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.2481 ( 3127 PWs) bands (ev): -0.5971 -0.5971 -0.1672 -0.1672 5.9642 5.9642 6.4711 6.4711 10.8846 10.8846 11.9078 11.9078 13.1692 13.1692 14.2936 14.2936 21.0404 21.0404 21.6686 21.6686 22.8394 22.8394 23.0722 23.0722 25.8893 25.8893 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 3100 PWs) bands (ev): -2.0695 -2.0695 0.4302 0.4302 7.7920 7.7920 8.5368 8.5368 8.7057 8.7057 11.4476 11.4476 12.6072 12.6072 13.6334 13.6334 20.5424 20.5424 24.0009 24.0009 24.7024 24.7024 25.8421 25.8421 28.7128 28.7128 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.1240 ( 3110 PWs) bands (ev): -1.8832 -1.8832 0.1200 0.1200 7.3177 7.3177 8.5372 8.5372 9.8938 9.8938 10.7642 10.7642 12.3365 12.3365 14.3861 14.3861 21.3703 21.3703 23.5769 23.5769 24.3102 24.3102 24.8186 24.8186 27.9605 27.9605 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.2481 ( 3124 PWs) bands (ev): -1.3556 -1.3556 -0.6021 -0.6021 7.4034 7.4034 8.0649 8.0649 10.2815 10.2815 11.0532 11.0532 12.7307 12.7307 14.4824 14.4824 22.4095 22.4095 22.7169 22.7169 24.8103 24.8103 25.1471 25.1471 26.4038 26.4038 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 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 3106 PWs) bands (ev): -0.9682 -0.9682 0.3215 0.3215 7.1698 7.1698 8.2918 8.2918 9.5784 9.5784 10.0360 10.0360 11.5720 11.5720 12.3693 12.3693 19.4567 19.4567 23.9473 23.9473 26.8811 26.8811 27.3995 27.3995 29.2162 29.2162 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.1240 ( 3113 PWs) bands (ev): -0.8321 -0.8321 0.2321 0.2321 6.8658 6.8658 7.7919 7.7919 9.1121 9.1121 10.9211 10.9211 11.5501 11.5501 13.3259 13.3259 20.3481 20.3481 24.0343 24.0343 24.5987 24.5987 26.4748 26.4748 27.7062 27.7062 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.2481 ( 3118 PWs) bands (ev): -0.4756 -0.4756 -0.0560 -0.0560 6.5918 6.5918 7.0476 7.0476 9.2157 9.2157 10.1713 10.1713 13.3900 13.3900 14.4402 14.4402 21.8261 21.8261 22.7999 22.7999 23.8578 23.8578 24.8160 24.8160 26.4057 26.4057 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 0.6000 0.6000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 3120 PWs) bands (ev): -0.1419 -0.1419 -0.1251 -0.1251 7.0661 7.0661 8.5295 8.5295 9.4028 9.4028 10.3534 10.3534 10.9460 10.9460 11.1744 11.1744 18.7475 18.7475 27.4220 27.4220 27.5834 27.5834 27.8267 27.8267 28.5468 28.5488 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1240 ( 3090 PWs) bands (ev): -0.0897 -0.0897 -0.0780 -0.0780 7.2542 7.2542 7.6881 7.6881 8.3189 8.3189 10.1134 10.1134 12.2046 12.2046 12.4421 12.4421 19.7349 19.7349 25.3951 25.3951 25.5386 25.5386 27.7597 27.7597 28.4948 28.4949 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2481 ( 3114 PWs) bands (ev): -0.0004 -0.0004 0.0019 0.0019 6.8650 6.8650 7.2731 7.2731 7.9962 7.9962 9.1398 9.1398 13.9162 13.9162 14.2505 14.2505 22.1525 22.1525 22.9161 22.9161 22.9697 22.9697 25.3248 25.3248 28.5497 28.5499 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 0.0000 0.0000 the Fermi energy is 21.8316 ev ! total energy = -78.19954613 Ry Harris-Foulkes estimate = -78.19954613 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 26.01899865 Ry hartree contribution = 2.25567326 Ry xc contribution = -13.78625536 Ry ewald contribution = -92.68781328 Ry smearing contrib. (-TS) = -0.00014940 Ry convergence has been achieved in 5 iterations Writing output data file Cs.save init_run : 0.58s CPU 0.88s WALL ( 1 calls) electrons : 10.81s CPU 12.09s WALL ( 1 calls) Called by init_run: wfcinit : 0.53s CPU 0.56s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 10.14s CPU 11.05s WALL ( 5 calls) sum_band : 0.64s CPU 0.66s WALL ( 5 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 6 calls) v_h : 0.00s CPU 0.00s WALL ( 6 calls) v_xc : 0.00s CPU 0.01s WALL ( 6 calls) mix_rho : 0.01s CPU 0.00s WALL ( 5 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.03s WALL ( 396 calls) cegterg : 9.14s CPU 9.29s WALL ( 180 calls) Called by sum_band: Called by *egterg: h_psi : 5.96s CPU 6.02s WALL ( 1194 calls) g_psi : 0.01s CPU 0.01s WALL ( 978 calls) cdiaghg : 3.04s CPU 3.07s WALL ( 1158 calls) cegterg:over : 0.20s CPU 0.23s WALL ( 978 calls) cegterg:upda : 0.16s CPU 0.18s WALL ( 978 calls) cegterg:last : 0.06s CPU 0.08s WALL ( 248 calls) cdiaghg:chol : 0.14s CPU 0.17s WALL ( 1158 calls) cdiaghg:inve : 0.04s CPU 0.05s WALL ( 1158 calls) cdiaghg:para : 0.20s CPU 0.21s WALL ( 2316 calls) Called by h_psi: h_psi:vloc : 4.90s CPU 4.94s WALL ( 1194 calls) h_psi:vnl : 1.05s CPU 1.07s WALL ( 1194 calls) add_vuspsi : 0.64s CPU 0.69s WALL ( 1194 calls) General routines calbec : 0.39s CPU 0.38s WALL ( 1194 calls) fft : 0.01s CPU 0.01s WALL ( 98 calls) fftw : 5.20s CPU 5.27s WALL ( 80468 calls) Parallel routines fft_scatter : 2.16s CPU 2.18s WALL ( 80566 calls) PWSCF : 12.36s CPU 16.95s WALL This run was terminated on: 17:27:25 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=